Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8544. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\ENDO TS opt. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,modredundant,noeigen) freq ram1 geom=connectivi ty integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=120,26=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=-5,116=1,140=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=1,7=10,10=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=-5,116=1,135=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=1,7=10,11=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 -1.30347 -1.35726 0.29693 H -1.15339 -2.44428 0.19169 C -0.8461 -0.69862 1.43606 H -0.34901 -1.25438 2.24563 C -0.8461 0.69863 1.43605 H -0.34901 1.2544 2.24562 C -1.30347 1.35726 0.29693 H -1.15339 2.44428 0.19168 C -2.40173 0.76148 -0.51582 C -2.40173 -0.76149 -0.51581 H -2.35254 1.14435 -1.56978 H -3.37631 1.12956 -0.08821 H -2.35254 -1.14437 -1.56978 H -3.37631 -1.12957 -0.0882 C 1.46699 -1.13962 -0.24326 C 0.27732 -0.70425 -1.02617 C 0.27732 0.70424 -1.02617 C 1.46698 1.13962 -0.24326 O 2.15491 0. 0.21849 H -0.14223 -1.34894 -1.8026 H -0.14223 1.34894 -1.8026 O 1.94949 -2.21957 0.05786 O 1.94949 2.21957 0.05786 Add virtual bond connecting atoms C16 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.09D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.22D+00. Add virtual bond connecting atoms H21 and H11 Dist= 4.22D+00. The following ModRedundant input section has been read: B 7 17 D B 1 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.523 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(11,21) 2.2319 calculate D2E/DX2 analytically ! ! R18 R(13,20) 2.2319 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9727 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2572 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 98.0387 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 119.9215 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 96.7503 calculate D2E/DX2 analytically ! ! A6 A(10,1,16) 94.8361 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7315 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.2163 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3284 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3283 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.2163 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7316 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.9727 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.9216 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 96.7502 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.2571 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0386 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 94.836 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 113.5599 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.0826 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 107.4561 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9448 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0782 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.4387 calculate D2E/DX2 analytically ! ! A25 A(1,10,9) 113.5599 calculate D2E/DX2 analytically ! ! A26 A(1,10,13) 110.0827 calculate D2E/DX2 analytically ! ! A27 A(1,10,14) 107.456 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.9447 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 109.0782 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.4387 calculate D2E/DX2 analytically ! ! A31 A(9,11,21) 99.9402 calculate D2E/DX2 analytically ! ! A32 A(10,13,20) 99.94 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0179 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 134.7614 calculate D2E/DX2 analytically ! ! A35 A(19,15,22) 116.2185 calculate D2E/DX2 analytically ! ! A36 A(1,16,15) 100.0224 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 107.577 calculate D2E/DX2 analytically ! ! A38 A(1,16,20) 88.6202 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.9985 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5095 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.1483 calculate D2E/DX2 analytically ! ! A42 A(7,17,16) 107.577 calculate D2E/DX2 analytically ! ! A43 A(7,17,18) 100.0224 calculate D2E/DX2 analytically ! ! A44 A(7,17,21) 88.62 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9985 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.1484 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5095 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0179 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 134.7618 calculate D2E/DX2 analytically ! ! A50 A(19,18,23) 116.2182 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.9644 calculate D2E/DX2 analytically ! ! A52 A(13,20,16) 104.5946 calculate D2E/DX2 analytically ! ! A53 A(11,21,17) 104.5947 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.0571 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.2275 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 156.0383 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -33.6772 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -104.4024 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 65.8822 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -169.8704 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,13) -46.115 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,14) 69.4048 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,9) 32.2121 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,13) 155.9674 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) -88.5128 calculate D2E/DX2 analytically ! ! D13 D(16,1,10,9) -68.4372 calculate D2E/DX2 analytically ! ! D14 D(16,1,10,13) 55.3181 calculate D2E/DX2 analytically ! ! D15 D(16,1,10,14) 170.8379 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) -67.6243 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -179.1797 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,20) 53.1355 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,15) 54.0293 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,17) -57.5261 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,20) 174.7891 calculate D2E/DX2 analytically ! ! D22 D(10,1,16,15) 174.9668 calculate D2E/DX2 analytically ! ! D23 D(10,1,16,17) 63.4115 calculate D2E/DX2 analytically ! ! D24 D(10,1,16,20) -64.2733 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -170.325 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.3252 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.2274 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) 33.677 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -65.8822 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.0569 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -156.0386 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 104.4021 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -32.2118 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -155.9671 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 88.5132 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 169.8704 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 46.115 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -69.4047 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 68.4374 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -55.318 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -170.8377 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,16) 57.5263 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -54.0291 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,21) -174.7889 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) 179.18 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 67.6246 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,21) -53.1353 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) -63.4113 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) -174.9667 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,21) 64.2735 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,1) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,13) -123.8306 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 119.8071 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,1) 123.8302 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -116.3625 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,1) -119.8075 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 116.362 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(7,9,11,21) 33.8029 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,21) -92.0288 calculate D2E/DX2 analytically ! ! D64 D(12,9,11,21) 149.9628 calculate D2E/DX2 analytically ! ! D65 D(1,10,13,20) -33.8031 calculate D2E/DX2 analytically ! ! D66 D(9,10,13,20) 92.0287 calculate D2E/DX2 analytically ! ! D67 D(14,10,13,20) -149.963 calculate D2E/DX2 analytically ! ! D68 D(9,11,21,17) 20.1326 calculate D2E/DX2 analytically ! ! D69 D(10,13,20,16) -20.1321 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,1) -111.6816 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) 0.3245 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) 153.9736 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,1) 68.9003 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,17) -179.0937 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,20) -25.4445 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) -0.5275 calculate D2E/DX2 analytically ! ! D77 D(22,15,19,18) 179.012 calculate D2E/DX2 analytically ! ! D78 D(1,16,17,7) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(1,16,17,18) 106.7223 calculate D2E/DX2 analytically ! ! D80 D(1,16,17,21) -101.5442 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,7) -106.7225 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 151.7334 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,7) 101.5443 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) -151.7333 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) 0.0002 calculate D2E/DX2 analytically ! ! D87 D(1,16,20,13) 38.794 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,13) 139.6223 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,13) -72.0911 calculate D2E/DX2 analytically ! ! D90 D(7,17,18,19) 111.6817 calculate D2E/DX2 analytically ! ! D91 D(7,17,18,23) -68.9002 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) -0.3243 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) 179.0939 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) -153.9738 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,23) 25.4444 calculate D2E/DX2 analytically ! ! D96 D(7,17,21,11) -38.7942 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,11) 72.0907 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,11) -139.6224 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) 0.5275 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) -179.012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303470 -1.357258 0.296933 2 1 0 -1.153387 -2.444277 0.191694 3 6 0 -0.846102 -0.698617 1.436056 4 1 0 -0.349008 -1.254384 2.245630 5 6 0 -0.846104 0.698625 1.436053 6 1 0 -0.349008 1.254395 2.245623 7 6 0 -1.303474 1.357259 0.296928 8 1 0 -1.153393 2.444278 0.191682 9 6 0 -2.401733 0.761480 -0.515819 10 6 0 -2.401732 -0.761486 -0.515814 11 1 0 -2.352540 1.144353 -1.569781 12 1 0 -3.376314 1.129562 -0.088213 13 1 0 -2.352543 -1.144365 -1.569775 14 1 0 -3.376311 -1.129566 -0.088201 15 6 0 1.466985 -1.139615 -0.243259 16 6 0 0.277317 -0.704245 -1.026170 17 6 0 0.277317 0.704244 -1.026172 18 6 0 1.466982 1.139617 -0.243261 19 8 0 2.154907 0.000000 0.218485 20 1 0 -0.142228 -1.348941 -1.802600 21 1 0 -0.142230 1.348939 -1.802601 22 8 0 1.949487 -2.219571 0.057863 23 8 0 1.949487 2.219570 0.057864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102366 0.000000 3 C 1.393052 2.165685 0.000000 4 H 2.172326 2.506297 1.100631 0.000000 5 C 2.394459 3.394213 1.397242 2.171811 0.000000 6 H 3.395456 4.306486 2.171810 2.508779 1.100631 7 C 2.714517 3.805953 2.394458 3.395456 1.393051 8 H 3.805953 4.888555 3.394213 4.306488 2.165685 9 C 2.521071 3.512239 2.891658 3.987855 2.496745 10 C 1.490531 2.211497 2.496745 3.475946 2.891658 11 H 3.292905 4.173611 3.834182 4.932083 3.391616 12 H 3.260260 4.218066 3.473846 4.504953 2.985139 13 H 2.151854 2.496101 3.391618 4.310867 3.834185 14 H 2.120576 2.597729 2.985136 3.824514 3.473842 15 C 2.831006 2.959337 2.892222 3.083111 3.398470 16 C 2.162386 2.560824 2.706411 3.376331 3.048387 17 C 2.915353 3.666510 3.048386 3.864349 2.706411 18 C 3.768501 4.460921 3.398465 3.901748 2.892220 19 O 3.716003 4.113395 3.313095 3.457222 3.313098 20 H 2.399290 2.489862 3.377462 4.054610 3.895747 21 H 3.616632 4.403196 3.895744 4.817491 3.377459 22 O 3.373791 3.113877 3.468146 3.316774 4.269731 23 O 4.840721 5.603321 4.269724 4.705078 3.468142 6 7 8 9 10 6 H 0.000000 7 C 2.172326 0.000000 8 H 2.506298 1.102366 0.000000 9 C 3.475947 1.490531 2.211497 0.000000 10 C 3.987855 2.521071 3.512239 1.522966 0.000000 11 H 4.310865 2.151853 2.496099 1.122429 2.178414 12 H 3.824520 2.120577 2.597729 1.126117 2.169957 13 H 4.932085 3.292909 4.173614 2.178414 1.122430 14 H 4.504949 3.260257 4.218064 2.169957 1.126117 15 C 3.901749 3.768504 4.460924 4.319193 3.896696 16 C 3.864348 2.915354 3.666509 3.096145 2.727828 17 C 3.376328 2.162388 2.560824 2.727828 3.096148 18 C 3.083105 2.831007 2.959338 3.896695 4.319193 19 O 3.457222 3.716007 4.113400 4.677822 4.677822 20 H 4.817492 3.616632 4.403195 3.348887 2.665761 21 H 4.054604 2.399287 2.489856 2.665759 3.348890 22 O 4.705084 4.840725 5.603326 5.305553 4.624740 23 O 3.316765 3.373794 3.113883 4.624744 5.305554 11 12 13 14 15 11 H 0.000000 12 H 1.800937 0.000000 13 H 2.288718 2.900668 0.000000 14 H 2.900671 2.259128 1.800939 0.000000 15 C 4.643807 5.350771 4.043323 4.845788 0.000000 16 C 3.260211 4.194238 2.721282 3.796009 1.489230 17 C 2.721278 3.796009 3.260218 4.194240 2.329824 18 C 4.043319 4.845788 4.643811 5.350768 2.279232 19 O 4.982421 5.653705 4.982424 5.653702 1.408959 20 H 3.340090 4.420567 2.231939 3.666958 2.250540 21 H 2.231934 3.666954 3.340098 4.420569 3.348734 22 O 5.698478 6.293027 4.723636 5.438159 1.220569 23 O 4.723638 5.438163 5.698485 6.293026 3.406994 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329823 1.489229 0.000000 19 O 2.360185 2.360185 1.408963 0.000000 20 H 1.092929 2.234821 3.348733 3.343838 0.000000 21 H 2.234822 1.092929 2.250538 3.343840 2.697880 22 O 2.503496 3.538358 3.406997 2.234836 2.931653 23 O 3.538358 2.503497 1.220568 2.234835 4.535512 21 22 23 21 H 0.000000 22 O 4.535512 0.000000 23 O 2.931656 4.439141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303470 1.357258 0.296933 2 1 0 1.153387 2.444277 0.191694 3 6 0 0.846102 0.698617 1.436056 4 1 0 0.349008 1.254384 2.245630 5 6 0 0.846104 -0.698625 1.436053 6 1 0 0.349008 -1.254395 2.245623 7 6 0 1.303474 -1.357259 0.296928 8 1 0 1.153393 -2.444278 0.191682 9 6 0 2.401733 -0.761480 -0.515819 10 6 0 2.401732 0.761486 -0.515814 11 1 0 2.352540 -1.144353 -1.569781 12 1 0 3.376314 -1.129562 -0.088213 13 1 0 2.352543 1.144365 -1.569775 14 1 0 3.376311 1.129566 -0.088201 15 6 0 -1.466985 1.139615 -0.243259 16 6 0 -0.277317 0.704245 -1.026170 17 6 0 -0.277317 -0.704244 -1.026172 18 6 0 -1.466982 -1.139617 -0.243261 19 8 0 -2.154907 0.000000 0.218485 20 1 0 0.142228 1.348941 -1.802600 21 1 0 0.142230 -1.348939 -1.802601 22 8 0 -1.949487 2.219571 0.057863 23 8 0 -1.949487 -2.219570 0.057864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580948 0.6509517 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6220237035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024797E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206893 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206895 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678883 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258665 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826732 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken charges: 1 1 C -0.083420 2 H 0.138724 3 C -0.150354 4 H 0.152715 5 C -0.150354 6 H 0.152715 7 C -0.083419 8 H 0.138724 9 C -0.140039 10 C -0.140039 11 H 0.090103 12 H 0.099378 13 H 0.090103 14 H 0.099378 15 C 0.321116 16 C -0.206893 17 C -0.206895 18 C 0.321117 19 O -0.258665 20 H 0.173268 21 H 0.173268 22 O -0.265266 23 O -0.265264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 3 C 0.002361 5 C 0.002360 7 C 0.055304 9 C 0.049442 10 C 0.049443 15 C 0.321116 16 C -0.033626 17 C -0.033627 18 C 0.321117 19 O -0.258665 22 O -0.265266 23 O -0.265264 APT charges: 1 1 C -0.083420 2 H 0.138724 3 C -0.150354 4 H 0.152715 5 C -0.150354 6 H 0.152715 7 C -0.083419 8 H 0.138724 9 C -0.140039 10 C -0.140039 11 H 0.090103 12 H 0.099378 13 H 0.090103 14 H 0.099378 15 C 0.321116 16 C -0.206893 17 C -0.206895 18 C 0.321117 19 O -0.258665 20 H 0.173268 21 H 0.173268 22 O -0.265266 23 O -0.265264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 3 C 0.002361 5 C 0.002360 7 C 0.055304 9 C 0.049442 10 C 0.049443 15 C 0.321116 16 C -0.033626 17 C -0.033627 18 C 0.321117 19 O -0.258665 22 O -0.265266 23 O -0.265264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220237035D+02 E-N=-8.394474528406D+02 KE=-4.711705922363D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000304 -0.000000393 0.000000190 2 1 0.000000123 0.000000053 -0.000000082 3 6 -0.000000097 -0.000000090 0.000000110 4 1 0.000000075 0.000000080 -0.000000097 5 6 0.000000298 -0.000000776 0.000000437 6 1 0.000000062 0.000000251 0.000000232 7 6 -0.000000267 0.000001035 -0.000000709 8 1 0.000000024 -0.000000285 0.000000054 9 6 -0.000000122 -0.000000270 0.000000241 10 6 -0.000000497 0.000000378 -0.000000445 11 1 0.000000066 0.000000044 -0.000000334 12 1 -0.000000004 -0.000000009 0.000000110 13 1 0.000000065 0.000000041 0.000000290 14 1 0.000000102 0.000000007 -0.000000061 15 6 -0.000000921 -0.000001072 -0.000000232 16 6 0.000000326 -0.000000337 -0.000000111 17 6 -0.000000061 0.000000182 0.000000076 18 6 0.000000502 -0.000001160 0.000000548 19 8 0.000000308 0.000001148 0.000000135 20 1 -0.000000127 -0.000000003 0.000000096 21 1 -0.000000152 0.000000115 -0.000000313 22 8 -0.000000022 0.000000622 -0.000000077 23 8 0.000000013 0.000000439 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000870 RMS 0.000000149 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04910 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11940 0.13638 0.15131 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32782 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39810 0.41077 0.49396 0.53194 0.59889 Eigenvalues --- 0.66827 1.17461 1.18318 Eigenvectors required to have negative eigenvalues: R4 R11 R22 R6 R2 1 -0.54644 -0.54644 0.13872 -0.12428 0.12308 R8 D83 D85 D4 D30 1 0.12308 -0.12206 0.12206 -0.11806 0.11806 RFO step: Lambda0=5.539180226D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R12 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 4.21774 0.00000 0.00000 0.00001 0.00001 4.21775 R18 4.21775 0.00000 0.00000 0.00000 0.00000 4.21775 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A3 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A6 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A7 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A8 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A11 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A20 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A22 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.74429 0.00000 0.00000 0.00000 0.00000 1.74428 A32 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A37 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A40 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A41 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A42 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A43 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A44 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A45 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A46 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A47 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A48 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A49 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A53 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 D1 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D2 2.95358 0.00000 0.00000 0.00000 0.00000 2.95357 D3 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D4 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D5 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D6 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D7 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D8 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D9 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D10 0.56221 0.00000 0.00000 0.00000 0.00000 0.56220 D11 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D12 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D13 -1.19445 0.00000 0.00000 0.00000 0.00000 -1.19446 D14 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D15 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D16 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D17 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D18 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D19 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D20 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D21 3.05065 0.00000 0.00000 0.00000 0.00000 3.05064 D22 3.05375 0.00000 0.00000 0.00000 0.00000 3.05374 D23 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D24 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D25 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.97274 0.00000 0.00000 0.00000 0.00000 2.97273 D29 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D30 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D31 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D32 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D33 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D34 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D35 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D36 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D37 1.54485 0.00000 0.00000 0.00000 0.00000 1.54484 D38 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D39 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D40 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D41 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D42 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D43 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D44 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D45 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D46 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D47 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D48 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D49 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D50 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D51 -3.05375 0.00000 0.00000 0.00000 0.00000 -3.05374 D52 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D55 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D56 2.16124 0.00000 0.00000 0.00000 0.00000 2.16125 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D59 -2.09104 0.00000 0.00000 0.00000 0.00000 -2.09103 D60 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D63 -1.60621 0.00000 0.00000 0.00000 0.00000 -1.60620 D64 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 D65 -0.58998 0.00000 0.00000 0.00000 0.00000 -0.58997 D66 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D67 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D68 0.35138 0.00000 0.00000 0.00000 0.00000 0.35138 D69 -0.35137 0.00000 0.00000 0.00000 0.00000 -0.35138 D70 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D71 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D72 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D73 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D74 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D75 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D76 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D77 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.86266 0.00000 0.00000 0.00000 0.00000 1.86265 D80 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D81 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86265 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D84 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D85 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.67708 0.00000 0.00000 0.00000 0.00000 0.67708 D88 2.43687 0.00000 0.00000 0.00000 0.00000 2.43687 D89 -1.25823 0.00000 0.00000 0.00000 0.00000 -1.25822 D90 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D91 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20254 D92 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D93 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D94 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D95 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D96 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D97 1.25822 0.00000 0.00000 0.00000 0.00000 1.25822 D98 -2.43687 0.00000 0.00000 0.00000 0.00000 -2.43687 D99 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D100 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.053915D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1624 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3972 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3931 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.523 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1261 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(11,21) 2.2319 -DE/DX = 0.0 ! ! R18 R(13,20) 2.2319 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9727 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2572 -DE/DX = 0.0 ! ! A3 A(2,1,16) 98.0387 -DE/DX = 0.0 ! ! A4 A(3,1,10) 119.9215 -DE/DX = 0.0 ! ! A5 A(3,1,16) 96.7503 -DE/DX = 0.0 ! ! A6 A(10,1,16) 94.8361 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7315 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.2163 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3284 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3283 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.2163 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7316 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.9727 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.9216 -DE/DX = 0.0 ! ! A15 A(5,7,17) 96.7502 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.2571 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0386 -DE/DX = 0.0 ! ! A18 A(9,7,17) 94.836 -DE/DX = 0.0 ! ! A19 A(7,9,10) 113.5599 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.0826 -DE/DX = 0.0 ! ! A21 A(7,9,12) 107.4561 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9448 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0782 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.4387 -DE/DX = 0.0 ! ! A25 A(1,10,9) 113.5599 -DE/DX = 0.0 ! ! A26 A(1,10,13) 110.0827 -DE/DX = 0.0 ! ! A27 A(1,10,14) 107.456 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.9447 -DE/DX = 0.0 ! ! A29 A(9,10,14) 109.0782 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.4387 -DE/DX = 0.0 ! ! A31 A(9,11,21) 99.9402 -DE/DX = 0.0 ! ! A32 A(10,13,20) 99.94 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0179 -DE/DX = 0.0 ! ! A34 A(16,15,22) 134.7614 -DE/DX = 0.0 ! ! A35 A(19,15,22) 116.2185 -DE/DX = 0.0 ! ! A36 A(1,16,15) 100.0224 -DE/DX = 0.0 ! ! A37 A(1,16,17) 107.577 -DE/DX = 0.0 ! ! A38 A(1,16,20) 88.6202 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9985 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5095 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1483 -DE/DX = 0.0 ! ! A42 A(7,17,16) 107.577 -DE/DX = 0.0 ! ! A43 A(7,17,18) 100.0224 -DE/DX = 0.0 ! ! A44 A(7,17,21) 88.62 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9985 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.1484 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5095 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0179 -DE/DX = 0.0 ! ! A49 A(17,18,23) 134.7618 -DE/DX = 0.0 ! ! A50 A(19,18,23) 116.2182 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9644 -DE/DX = 0.0 ! ! A52 A(13,20,16) 104.5946 -DE/DX = 0.0 ! ! A53 A(11,21,17) 104.5947 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.0571 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2275 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 156.0383 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -33.6772 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -104.4024 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 65.8822 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -169.8704 -DE/DX = 0.0 ! ! D8 D(2,1,10,13) -46.115 -DE/DX = 0.0 ! ! D9 D(2,1,10,14) 69.4048 -DE/DX = 0.0 ! ! D10 D(3,1,10,9) 32.2121 -DE/DX = 0.0 ! ! D11 D(3,1,10,13) 155.9674 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) -88.5128 -DE/DX = 0.0 ! ! D13 D(16,1,10,9) -68.4372 -DE/DX = 0.0 ! ! D14 D(16,1,10,13) 55.3181 -DE/DX = 0.0 ! ! D15 D(16,1,10,14) 170.8379 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) -67.6243 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -179.1797 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) 53.1355 -DE/DX = 0.0 ! ! D19 D(3,1,16,15) 54.0293 -DE/DX = 0.0 ! ! D20 D(3,1,16,17) -57.5261 -DE/DX = 0.0 ! ! D21 D(3,1,16,20) 174.7891 -DE/DX = 0.0 ! ! D22 D(10,1,16,15) 174.9668 -DE/DX = 0.0 ! ! D23 D(10,1,16,17) 63.4115 -DE/DX = 0.0 ! ! D24 D(10,1,16,20) -64.2733 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -170.325 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.3252 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -169.2274 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) 33.677 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -65.8822 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 1.0569 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -156.0386 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 104.4021 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -32.2118 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -155.9671 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 88.5132 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 169.8704 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 46.115 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -69.4047 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) 68.4374 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -55.318 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) -170.8377 -DE/DX = 0.0 ! ! D44 D(5,7,17,16) 57.5263 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -54.0291 -DE/DX = 0.0 ! ! D46 D(5,7,17,21) -174.7889 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) 179.18 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 67.6246 -DE/DX = 0.0 ! ! D49 D(8,7,17,21) -53.1353 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) -63.4113 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) -174.9667 -DE/DX = 0.0 ! ! D52 D(9,7,17,21) 64.2735 -DE/DX = 0.0 ! ! D53 D(7,9,10,1) -0.0002 -DE/DX = 0.0 ! ! D54 D(7,9,10,13) -123.8306 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 119.8071 -DE/DX = 0.0 ! ! D56 D(11,9,10,1) 123.8302 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) -0.0002 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -116.3625 -DE/DX = 0.0 ! ! D59 D(12,9,10,1) -119.8075 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 116.362 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -0.0003 -DE/DX = 0.0 ! ! D62 D(7,9,11,21) 33.8029 -DE/DX = 0.0 ! ! D63 D(10,9,11,21) -92.0288 -DE/DX = 0.0 ! ! D64 D(12,9,11,21) 149.9628 -DE/DX = 0.0 ! ! D65 D(1,10,13,20) -33.8031 -DE/DX = 0.0 ! ! D66 D(9,10,13,20) 92.0287 -DE/DX = 0.0 ! ! D67 D(14,10,13,20) -149.963 -DE/DX = 0.0 ! ! D68 D(9,11,21,17) 20.1326 -DE/DX = 0.0 ! ! D69 D(10,13,20,16) -20.1321 -DE/DX = 0.0 ! ! D70 D(19,15,16,1) -111.6816 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) 0.3245 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) 153.9736 -DE/DX = 0.0 ! ! D73 D(22,15,16,1) 68.9003 -DE/DX = 0.0 ! ! D74 D(22,15,16,17) -179.0937 -DE/DX = 0.0 ! ! D75 D(22,15,16,20) -25.4445 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) -0.5275 -DE/DX = 0.0 ! ! D77 D(22,15,19,18) 179.012 -DE/DX = 0.0 ! ! D78 D(1,16,17,7) -0.0001 -DE/DX = 0.0 ! ! D79 D(1,16,17,18) 106.7223 -DE/DX = 0.0 ! ! D80 D(1,16,17,21) -101.5442 -DE/DX = 0.0 ! ! D81 D(15,16,17,7) -106.7225 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 151.7334 -DE/DX = 0.0 ! ! D84 D(20,16,17,7) 101.5443 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) -151.7333 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) 0.0002 -DE/DX = 0.0 ! ! D87 D(1,16,20,13) 38.794 -DE/DX = 0.0 ! ! D88 D(15,16,20,13) 139.6223 -DE/DX = 0.0 ! ! D89 D(17,16,20,13) -72.0911 -DE/DX = 0.0 ! ! D90 D(7,17,18,19) 111.6817 -DE/DX = 0.0 ! ! D91 D(7,17,18,23) -68.9002 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) -0.3243 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) 179.0939 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) -153.9738 -DE/DX = 0.0 ! ! D95 D(21,17,18,23) 25.4444 -DE/DX = 0.0 ! ! D96 D(7,17,21,11) -38.7942 -DE/DX = 0.0 ! ! D97 D(16,17,21,11) 72.0907 -DE/DX = 0.0 ! ! D98 D(18,17,21,11) -139.6224 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) 0.5275 -DE/DX = 0.0 ! ! D100 D(23,18,19,15) -179.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303470 -1.357258 0.296933 2 1 0 -1.153387 -2.444277 0.191694 3 6 0 -0.846102 -0.698617 1.436056 4 1 0 -0.349008 -1.254384 2.245630 5 6 0 -0.846104 0.698625 1.436053 6 1 0 -0.349008 1.254395 2.245623 7 6 0 -1.303474 1.357259 0.296928 8 1 0 -1.153393 2.444278 0.191682 9 6 0 -2.401733 0.761480 -0.515819 10 6 0 -2.401732 -0.761486 -0.515814 11 1 0 -2.352540 1.144353 -1.569781 12 1 0 -3.376314 1.129562 -0.088213 13 1 0 -2.352543 -1.144365 -1.569775 14 1 0 -3.376311 -1.129566 -0.088201 15 6 0 1.466985 -1.139615 -0.243259 16 6 0 0.277317 -0.704245 -1.026170 17 6 0 0.277317 0.704244 -1.026172 18 6 0 1.466982 1.139617 -0.243261 19 8 0 2.154907 0.000000 0.218485 20 1 0 -0.142228 -1.348941 -1.802600 21 1 0 -0.142230 1.348939 -1.802601 22 8 0 1.949487 -2.219571 0.057863 23 8 0 1.949487 2.219570 0.057864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102366 0.000000 3 C 1.393052 2.165685 0.000000 4 H 2.172326 2.506297 1.100631 0.000000 5 C 2.394459 3.394213 1.397242 2.171811 0.000000 6 H 3.395456 4.306486 2.171810 2.508779 1.100631 7 C 2.714517 3.805953 2.394458 3.395456 1.393051 8 H 3.805953 4.888555 3.394213 4.306488 2.165685 9 C 2.521071 3.512239 2.891658 3.987855 2.496745 10 C 1.490531 2.211497 2.496745 3.475946 2.891658 11 H 3.292905 4.173611 3.834182 4.932083 3.391616 12 H 3.260260 4.218066 3.473846 4.504953 2.985139 13 H 2.151854 2.496101 3.391618 4.310867 3.834185 14 H 2.120576 2.597729 2.985136 3.824514 3.473842 15 C 2.831006 2.959337 2.892222 3.083111 3.398470 16 C 2.162386 2.560824 2.706411 3.376331 3.048387 17 C 2.915353 3.666510 3.048386 3.864349 2.706411 18 C 3.768501 4.460921 3.398465 3.901748 2.892220 19 O 3.716003 4.113395 3.313095 3.457222 3.313098 20 H 2.399290 2.489862 3.377462 4.054610 3.895747 21 H 3.616632 4.403196 3.895744 4.817491 3.377459 22 O 3.373791 3.113877 3.468146 3.316774 4.269731 23 O 4.840721 5.603321 4.269724 4.705078 3.468142 6 7 8 9 10 6 H 0.000000 7 C 2.172326 0.000000 8 H 2.506298 1.102366 0.000000 9 C 3.475947 1.490531 2.211497 0.000000 10 C 3.987855 2.521071 3.512239 1.522966 0.000000 11 H 4.310865 2.151853 2.496099 1.122429 2.178414 12 H 3.824520 2.120577 2.597729 1.126117 2.169957 13 H 4.932085 3.292909 4.173614 2.178414 1.122430 14 H 4.504949 3.260257 4.218064 2.169957 1.126117 15 C 3.901749 3.768504 4.460924 4.319193 3.896696 16 C 3.864348 2.915354 3.666509 3.096145 2.727828 17 C 3.376328 2.162388 2.560824 2.727828 3.096148 18 C 3.083105 2.831007 2.959338 3.896695 4.319193 19 O 3.457222 3.716007 4.113400 4.677822 4.677822 20 H 4.817492 3.616632 4.403195 3.348887 2.665761 21 H 4.054604 2.399287 2.489856 2.665759 3.348890 22 O 4.705084 4.840725 5.603326 5.305553 4.624740 23 O 3.316765 3.373794 3.113883 4.624744 5.305554 11 12 13 14 15 11 H 0.000000 12 H 1.800937 0.000000 13 H 2.288718 2.900668 0.000000 14 H 2.900671 2.259128 1.800939 0.000000 15 C 4.643807 5.350771 4.043323 4.845788 0.000000 16 C 3.260211 4.194238 2.721282 3.796009 1.489230 17 C 2.721278 3.796009 3.260218 4.194240 2.329824 18 C 4.043319 4.845788 4.643811 5.350768 2.279232 19 O 4.982421 5.653705 4.982424 5.653702 1.408959 20 H 3.340090 4.420567 2.231939 3.666958 2.250540 21 H 2.231934 3.666954 3.340098 4.420569 3.348734 22 O 5.698478 6.293027 4.723636 5.438159 1.220569 23 O 4.723638 5.438163 5.698485 6.293026 3.406994 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329823 1.489229 0.000000 19 O 2.360185 2.360185 1.408963 0.000000 20 H 1.092929 2.234821 3.348733 3.343838 0.000000 21 H 2.234822 1.092929 2.250538 3.343840 2.697880 22 O 2.503496 3.538358 3.406997 2.234836 2.931653 23 O 3.538358 2.503497 1.220568 2.234835 4.535512 21 22 23 21 H 0.000000 22 O 4.535512 0.000000 23 O 2.931656 4.439141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303470 1.357258 0.296933 2 1 0 1.153387 2.444277 0.191694 3 6 0 0.846102 0.698617 1.436056 4 1 0 0.349008 1.254384 2.245630 5 6 0 0.846104 -0.698625 1.436053 6 1 0 0.349008 -1.254395 2.245623 7 6 0 1.303474 -1.357259 0.296928 8 1 0 1.153393 -2.444278 0.191682 9 6 0 2.401733 -0.761480 -0.515819 10 6 0 2.401732 0.761486 -0.515814 11 1 0 2.352540 -1.144353 -1.569781 12 1 0 3.376314 -1.129562 -0.088213 13 1 0 2.352543 1.144365 -1.569775 14 1 0 3.376311 1.129566 -0.088201 15 6 0 -1.466985 1.139615 -0.243259 16 6 0 -0.277317 0.704245 -1.026170 17 6 0 -0.277317 -0.704244 -1.026172 18 6 0 -1.466982 -1.139617 -0.243261 19 8 0 -2.154907 0.000000 0.218485 20 1 0 0.142228 1.348941 -1.802600 21 1 0 0.142230 -1.348939 -1.802601 22 8 0 -1.949487 2.219571 0.057863 23 8 0 -1.949487 -2.219570 0.057864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580948 0.6509517 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RAM1|ZDO|C10H10O3|OC113|07-Mar-2016 |0||# opt=(calcfc,tight,ts,modredundant,noeigen) freq ram1 geom=connec tivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.30347,-1 .357258,0.296933|H,-1.153387,-2.444277,0.191694|C,-0.846102,-0.698617, 1.436056|H,-0.349008,-1.254384,2.24563|C,-0.846104,0.698625,1.436053|H ,-0.349008,1.254395,2.245623|C,-1.303474,1.357259,0.296928|H,-1.153393 ,2.444278,0.191682|C,-2.401733,0.76148,-0.515819|C,-2.401732,-0.761486 ,-0.515814|H,-2.35254,1.144353,-1.569781|H,-3.376314,1.129562,-0.08821 3|H,-2.352543,-1.144365,-1.569775|H,-3.376311,-1.129566,-0.088201|C,1. 466985,-1.139615,-0.243259|C,0.277317,-0.704245,-1.02617|C,0.277317,0. 704244,-1.026172|C,1.466982,1.139617,-0.243261|O,2.154907,0.,0.218485| H,-0.142228,-1.348941,-1.8026|H,-0.14223,1.348939,-1.802601|O,1.949487 ,-2.219571,0.057863|O,1.949487,2.21957,0.057864||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0515048|RMSD=5.059e-009|RMSF=3.894e-007|Dipole=-2. 3043849,0.0000082,-0.7584518|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C10H10O 3)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 17:20:09 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,7=10,10=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=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\ENDO TS opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.30347,-1.357258,0.296933 H,0,-1.153387,-2.444277,0.191694 C,0,-0.846102,-0.698617,1.436056 H,0,-0.349008,-1.254384,2.24563 C,0,-0.846104,0.698625,1.436053 H,0,-0.349008,1.254395,2.245623 C,0,-1.303474,1.357259,0.296928 H,0,-1.153393,2.444278,0.191682 C,0,-2.401733,0.76148,-0.515819 C,0,-2.401732,-0.761486,-0.515814 H,0,-2.35254,1.144353,-1.569781 H,0,-3.376314,1.129562,-0.088213 H,0,-2.352543,-1.144365,-1.569775 H,0,-3.376311,-1.129566,-0.088201 C,0,1.466985,-1.139615,-0.243259 C,0,0.277317,-0.704245,-1.02617 C,0,0.277317,0.704244,-1.026172 C,0,1.466982,1.139617,-0.243261 O,0,2.154907,0.,0.218485 H,0,-0.142228,-1.348941,-1.8026 H,0,-0.14223,1.348939,-1.802601 O,0,1.949487,-2.219571,0.057863 O,0,1.949487,2.21957,0.057864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.523 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(11,21) 2.2319 calculate D2E/DX2 analytically ! ! R18 R(13,20) 2.2319 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9727 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2572 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 98.0387 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 119.9215 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 96.7503 calculate D2E/DX2 analytically ! ! A6 A(10,1,16) 94.8361 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7315 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.2163 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3284 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3283 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.2163 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7316 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.9727 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.9216 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 96.7502 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.2571 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0386 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 94.836 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 113.5599 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.0826 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 107.4561 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9448 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0782 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.4387 calculate D2E/DX2 analytically ! ! A25 A(1,10,9) 113.5599 calculate D2E/DX2 analytically ! ! A26 A(1,10,13) 110.0827 calculate D2E/DX2 analytically ! ! A27 A(1,10,14) 107.456 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.9447 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 109.0782 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.4387 calculate D2E/DX2 analytically ! ! A31 A(9,11,21) 99.9402 calculate D2E/DX2 analytically ! ! A32 A(10,13,20) 99.94 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0179 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 134.7614 calculate D2E/DX2 analytically ! ! A35 A(19,15,22) 116.2185 calculate D2E/DX2 analytically ! ! A36 A(1,16,15) 100.0224 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 107.577 calculate D2E/DX2 analytically ! ! A38 A(1,16,20) 88.6202 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.9985 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5095 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.1483 calculate D2E/DX2 analytically ! ! A42 A(7,17,16) 107.577 calculate D2E/DX2 analytically ! ! A43 A(7,17,18) 100.0224 calculate D2E/DX2 analytically ! ! A44 A(7,17,21) 88.62 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9985 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.1484 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5095 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0179 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 134.7618 calculate D2E/DX2 analytically ! ! A50 A(19,18,23) 116.2182 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.9644 calculate D2E/DX2 analytically ! ! A52 A(13,20,16) 104.5946 calculate D2E/DX2 analytically ! ! A53 A(11,21,17) 104.5947 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.0571 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.2275 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 156.0383 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -33.6772 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -104.4024 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 65.8822 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -169.8704 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,13) -46.115 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,14) 69.4048 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,9) 32.2121 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,13) 155.9674 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) -88.5128 calculate D2E/DX2 analytically ! ! D13 D(16,1,10,9) -68.4372 calculate D2E/DX2 analytically ! ! D14 D(16,1,10,13) 55.3181 calculate D2E/DX2 analytically ! ! D15 D(16,1,10,14) 170.8379 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) -67.6243 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -179.1797 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,20) 53.1355 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,15) 54.0293 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,17) -57.5261 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,20) 174.7891 calculate D2E/DX2 analytically ! ! D22 D(10,1,16,15) 174.9668 calculate D2E/DX2 analytically ! ! D23 D(10,1,16,17) 63.4115 calculate D2E/DX2 analytically ! ! D24 D(10,1,16,20) -64.2733 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -170.325 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.3252 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.2274 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) 33.677 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -65.8822 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.0569 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -156.0386 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 104.4021 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -32.2118 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -155.9671 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 88.5132 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 169.8704 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 46.115 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -69.4047 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 68.4374 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -55.318 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -170.8377 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,16) 57.5263 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -54.0291 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,21) -174.7889 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) 179.18 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 67.6246 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,21) -53.1353 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) -63.4113 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) -174.9667 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,21) 64.2735 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,1) -0.0002 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,13) -123.8306 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 119.8071 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,1) 123.8302 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -116.3625 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,1) -119.8075 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 116.362 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(7,9,11,21) 33.8029 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,21) -92.0288 calculate D2E/DX2 analytically ! ! D64 D(12,9,11,21) 149.9628 calculate D2E/DX2 analytically ! ! D65 D(1,10,13,20) -33.8031 calculate D2E/DX2 analytically ! ! D66 D(9,10,13,20) 92.0287 calculate D2E/DX2 analytically ! ! D67 D(14,10,13,20) -149.963 calculate D2E/DX2 analytically ! ! D68 D(9,11,21,17) 20.1326 calculate D2E/DX2 analytically ! ! D69 D(10,13,20,16) -20.1321 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,1) -111.6816 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) 0.3245 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) 153.9736 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,1) 68.9003 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,17) -179.0937 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,20) -25.4445 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) -0.5275 calculate D2E/DX2 analytically ! ! D77 D(22,15,19,18) 179.012 calculate D2E/DX2 analytically ! ! D78 D(1,16,17,7) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(1,16,17,18) 106.7223 calculate D2E/DX2 analytically ! ! D80 D(1,16,17,21) -101.5442 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,7) -106.7225 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 151.7334 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,7) 101.5443 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) -151.7333 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) 0.0002 calculate D2E/DX2 analytically ! ! D87 D(1,16,20,13) 38.794 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,13) 139.6223 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,13) -72.0911 calculate D2E/DX2 analytically ! ! D90 D(7,17,18,19) 111.6817 calculate D2E/DX2 analytically ! ! D91 D(7,17,18,23) -68.9002 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) -0.3243 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) 179.0939 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) -153.9738 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,23) 25.4444 calculate D2E/DX2 analytically ! ! D96 D(7,17,21,11) -38.7942 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,11) 72.0907 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,11) -139.6224 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) 0.5275 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) -179.012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303470 -1.357258 0.296933 2 1 0 -1.153387 -2.444277 0.191694 3 6 0 -0.846102 -0.698617 1.436056 4 1 0 -0.349008 -1.254384 2.245630 5 6 0 -0.846104 0.698625 1.436053 6 1 0 -0.349008 1.254395 2.245623 7 6 0 -1.303474 1.357259 0.296928 8 1 0 -1.153393 2.444278 0.191682 9 6 0 -2.401733 0.761480 -0.515819 10 6 0 -2.401732 -0.761486 -0.515814 11 1 0 -2.352540 1.144353 -1.569781 12 1 0 -3.376314 1.129562 -0.088213 13 1 0 -2.352543 -1.144365 -1.569775 14 1 0 -3.376311 -1.129566 -0.088201 15 6 0 1.466985 -1.139615 -0.243259 16 6 0 0.277317 -0.704245 -1.026170 17 6 0 0.277317 0.704244 -1.026172 18 6 0 1.466982 1.139617 -0.243261 19 8 0 2.154907 0.000000 0.218485 20 1 0 -0.142228 -1.348941 -1.802600 21 1 0 -0.142230 1.348939 -1.802601 22 8 0 1.949487 -2.219571 0.057863 23 8 0 1.949487 2.219570 0.057864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102366 0.000000 3 C 1.393052 2.165685 0.000000 4 H 2.172326 2.506297 1.100631 0.000000 5 C 2.394459 3.394213 1.397242 2.171811 0.000000 6 H 3.395456 4.306486 2.171810 2.508779 1.100631 7 C 2.714517 3.805953 2.394458 3.395456 1.393051 8 H 3.805953 4.888555 3.394213 4.306488 2.165685 9 C 2.521071 3.512239 2.891658 3.987855 2.496745 10 C 1.490531 2.211497 2.496745 3.475946 2.891658 11 H 3.292905 4.173611 3.834182 4.932083 3.391616 12 H 3.260260 4.218066 3.473846 4.504953 2.985139 13 H 2.151854 2.496101 3.391618 4.310867 3.834185 14 H 2.120576 2.597729 2.985136 3.824514 3.473842 15 C 2.831006 2.959337 2.892222 3.083111 3.398470 16 C 2.162386 2.560824 2.706411 3.376331 3.048387 17 C 2.915353 3.666510 3.048386 3.864349 2.706411 18 C 3.768501 4.460921 3.398465 3.901748 2.892220 19 O 3.716003 4.113395 3.313095 3.457222 3.313098 20 H 2.399290 2.489862 3.377462 4.054610 3.895747 21 H 3.616632 4.403196 3.895744 4.817491 3.377459 22 O 3.373791 3.113877 3.468146 3.316774 4.269731 23 O 4.840721 5.603321 4.269724 4.705078 3.468142 6 7 8 9 10 6 H 0.000000 7 C 2.172326 0.000000 8 H 2.506298 1.102366 0.000000 9 C 3.475947 1.490531 2.211497 0.000000 10 C 3.987855 2.521071 3.512239 1.522966 0.000000 11 H 4.310865 2.151853 2.496099 1.122429 2.178414 12 H 3.824520 2.120577 2.597729 1.126117 2.169957 13 H 4.932085 3.292909 4.173614 2.178414 1.122430 14 H 4.504949 3.260257 4.218064 2.169957 1.126117 15 C 3.901749 3.768504 4.460924 4.319193 3.896696 16 C 3.864348 2.915354 3.666509 3.096145 2.727828 17 C 3.376328 2.162388 2.560824 2.727828 3.096148 18 C 3.083105 2.831007 2.959338 3.896695 4.319193 19 O 3.457222 3.716007 4.113400 4.677822 4.677822 20 H 4.817492 3.616632 4.403195 3.348887 2.665761 21 H 4.054604 2.399287 2.489856 2.665759 3.348890 22 O 4.705084 4.840725 5.603326 5.305553 4.624740 23 O 3.316765 3.373794 3.113883 4.624744 5.305554 11 12 13 14 15 11 H 0.000000 12 H 1.800937 0.000000 13 H 2.288718 2.900668 0.000000 14 H 2.900671 2.259128 1.800939 0.000000 15 C 4.643807 5.350771 4.043323 4.845788 0.000000 16 C 3.260211 4.194238 2.721282 3.796009 1.489230 17 C 2.721278 3.796009 3.260218 4.194240 2.329824 18 C 4.043319 4.845788 4.643811 5.350768 2.279232 19 O 4.982421 5.653705 4.982424 5.653702 1.408959 20 H 3.340090 4.420567 2.231939 3.666958 2.250540 21 H 2.231934 3.666954 3.340098 4.420569 3.348734 22 O 5.698478 6.293027 4.723636 5.438159 1.220569 23 O 4.723638 5.438163 5.698485 6.293026 3.406994 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329823 1.489229 0.000000 19 O 2.360185 2.360185 1.408963 0.000000 20 H 1.092929 2.234821 3.348733 3.343838 0.000000 21 H 2.234822 1.092929 2.250538 3.343840 2.697880 22 O 2.503496 3.538358 3.406997 2.234836 2.931653 23 O 3.538358 2.503497 1.220568 2.234835 4.535512 21 22 23 21 H 0.000000 22 O 4.535512 0.000000 23 O 2.931656 4.439141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303470 1.357258 0.296933 2 1 0 1.153387 2.444277 0.191694 3 6 0 0.846102 0.698617 1.436056 4 1 0 0.349008 1.254384 2.245630 5 6 0 0.846104 -0.698625 1.436053 6 1 0 0.349008 -1.254395 2.245623 7 6 0 1.303474 -1.357259 0.296928 8 1 0 1.153393 -2.444278 0.191682 9 6 0 2.401733 -0.761480 -0.515819 10 6 0 2.401732 0.761486 -0.515814 11 1 0 2.352540 -1.144353 -1.569781 12 1 0 3.376314 -1.129562 -0.088213 13 1 0 2.352543 1.144365 -1.569775 14 1 0 3.376311 1.129566 -0.088201 15 6 0 -1.466985 1.139615 -0.243259 16 6 0 -0.277317 0.704245 -1.026170 17 6 0 -0.277317 -0.704244 -1.026172 18 6 0 -1.466982 -1.139617 -0.243261 19 8 0 -2.154907 0.000000 0.218485 20 1 0 0.142228 1.348941 -1.802600 21 1 0 0.142230 -1.348939 -1.802601 22 8 0 -1.949487 2.219571 0.057863 23 8 0 -1.949487 -2.219570 0.057864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580948 0.6509517 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6220237035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\ENDO TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024729E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206893 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206895 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678883 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258665 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826732 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken charges: 1 1 C -0.083420 2 H 0.138724 3 C -0.150354 4 H 0.152715 5 C -0.150354 6 H 0.152715 7 C -0.083419 8 H 0.138724 9 C -0.140039 10 C -0.140039 11 H 0.090103 12 H 0.099378 13 H 0.090103 14 H 0.099378 15 C 0.321116 16 C -0.206893 17 C -0.206895 18 C 0.321117 19 O -0.258665 20 H 0.173268 21 H 0.173268 22 O -0.265266 23 O -0.265264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 3 C 0.002361 5 C 0.002360 7 C 0.055304 9 C 0.049442 10 C 0.049443 15 C 0.321116 16 C -0.033626 17 C -0.033627 18 C 0.321117 19 O -0.258665 22 O -0.265266 23 O -0.265264 APT charges: 1 1 C -0.066520 2 H 0.098173 3 C -0.188993 4 H 0.147449 5 C -0.188998 6 H 0.147449 7 C -0.066515 8 H 0.098173 9 C -0.041901 10 C -0.041900 11 H 0.036084 12 H 0.050500 13 H 0.036084 14 H 0.050500 15 C 1.115000 16 C -0.150687 17 C -0.150694 18 C 1.115002 19 O -0.809749 20 H 0.116794 21 H 0.116794 22 O -0.711025 23 O -0.711024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031653 3 C -0.041544 5 C -0.041548 7 C 0.031657 9 C 0.044684 10 C 0.044685 15 C 1.115000 16 C -0.033894 17 C -0.033900 18 C 1.115002 19 O -0.809749 22 O -0.711025 23 O -0.711024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220237035D+02 E-N=-8.394474528307D+02 KE=-4.711705922531D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3864 -1.5548 -1.3457 -0.3893 -0.0104 0.5184 Low frequencies --- 1.5015 62.4314 111.7382 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5150517 23.5739454 8.9854457 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3864 62.4314 111.7382 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5725 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 5 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 6 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 7 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 11 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 12 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 13 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 14 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 16 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 21 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 22 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 23 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6031 166.3792 188.0490 Red. masses -- 7.1834 15.5206 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 2 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 3 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 5 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 6 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 7 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 8 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 11 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 12 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 13 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 14 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 15 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 18 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 20 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 21 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7805 241.4425 340.3410 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6169 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 3 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 4 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 5 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 7 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 8 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 11 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 12 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 13 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 14 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 15 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 21 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 22 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2925 447.5277 492.3742 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 2 1 0.10 0.02 0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 3 6 -0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 0.08 4 1 -0.07 0.00 0.01 0.10 0.06 0.02 0.53 0.06 0.26 5 6 -0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 6 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 7 6 0.03 -0.01 0.06 0.06 0.00 0.07 0.09 -0.03 0.06 8 1 0.10 -0.02 0.12 0.02 0.02 0.02 0.13 -0.03 0.06 9 6 -0.05 0.00 -0.05 0.00 0.04 0.03 0.01 0.01 -0.01 10 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 11 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 12 1 0.01 0.00 -0.18 0.02 0.08 0.01 0.09 0.01 -0.19 13 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 0.14 0.04 0.02 14 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 15 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 16 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 17 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 18 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 19 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 20 1 0.20 -0.01 -0.11 0.09 0.18 0.37 -0.03 -0.05 -0.07 21 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 0.03 -0.05 0.07 22 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 23 8 -0.32 0.28 0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6575 583.2000 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 3 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 4 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 5 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 6 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 7 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 9 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 11 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 12 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 13 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 14 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 15 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 16 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 18 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 20 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 21 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 22 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 23 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8535 698.3405 732.3193 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3979 5.9370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 2 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 3 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 4 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 5 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 6 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 7 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 8 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 9 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 10 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 11 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 12 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 13 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 14 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 15 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 16 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 17 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 18 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 19 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 20 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 21 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 22 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 23 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3499 800.3255 801.8201 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2952 0.9295 62.5584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 4 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 5 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 6 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 7 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 8 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 11 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 12 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 13 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 14 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 15 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 21 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6770 895.8287 974.0039 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7494 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.02 0.02 0.02 0.01 0.01 0.08 0.01 2 1 0.45 0.18 0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 3 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 4 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 5 6 0.01 -0.04 0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 6 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 7 6 0.02 0.08 0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 8 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 0.32 0.01 0.14 9 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 10 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 11 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 12 1 0.15 -0.02 -0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 13 1 0.12 -0.02 -0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 14 1 -0.15 -0.02 0.19 -0.01 -0.11 0.09 -0.12 -0.03 0.14 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 20 1 0.02 -0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 21 1 -0.02 -0.06 0.00 -0.35 0.09 -0.31 -0.30 0.15 -0.31 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7588 982.9022 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 -0.12 0.00 2 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 0.26 -0.06 0.14 3 6 -0.05 0.00 0.00 0.11 0.02 0.07 -0.04 0.06 0.08 4 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 -0.10 0.08 0.02 5 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 0.04 0.06 -0.08 6 1 0.19 -0.01 0.14 0.49 -0.03 0.26 0.10 0.08 -0.02 7 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 -0.12 0.00 8 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 -0.26 -0.06 -0.14 9 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 0.04 0.08 10 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.04 -0.08 11 1 0.05 -0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 0.08 12 1 0.07 0.16 0.01 0.04 0.01 -0.06 0.11 0.13 -0.14 13 1 0.05 0.18 0.03 0.02 0.03 0.00 0.24 0.06 -0.08 14 1 0.07 -0.16 0.01 -0.04 0.01 0.06 -0.11 0.13 0.14 15 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 -0.01 -0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 -0.01 0.04 18 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 0.33 0.15 0.31 21 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 -0.33 0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7376 1060.3998 1071.3764 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3208 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 2 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 5 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 6 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 7 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 8 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 11 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 12 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 13 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 14 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 15 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 16 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 17 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 18 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 19 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 21 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 22 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 23 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0637 1099.5463 1099.6985 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6605 1.2682 IR Inten -- 5.1847 7.7830 13.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 2 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 1 0.02 0.03 -0.01 0.00 0.01 -0.01 0.14 0.34 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 1 0.02 -0.03 -0.01 0.00 -0.02 -0.01 -0.14 0.34 0.19 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 8 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 9 6 -0.03 0.03 0.02 -0.01 0.02 0.01 0.10 0.01 -0.02 10 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 11 1 -0.06 -0.05 0.05 0.01 0.03 -0.01 0.08 0.25 -0.10 12 1 0.05 0.19 -0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 13 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 -0.08 0.25 0.10 14 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 15 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 16 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 17 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 -0.04 0.02 -0.01 18 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 19 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 20 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 -0.01 -0.12 -0.14 21 1 -0.27 -0.55 0.16 0.43 0.42 -0.28 0.02 -0.12 0.14 22 8 -0.02 0.05 0.02 -0.04 0.06 0.02 0.00 0.02 0.00 23 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4637 1170.7369 1182.0132 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 3 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 4 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 5 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 6 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 7 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 8 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 11 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 12 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 13 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 21 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5384 1204.1039 1208.9265 Red. masses -- 1.4138 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6416 IR Inten -- 1.1213 33.1083 234.0085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 2 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 3 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 5 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 6 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 7 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 8 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 9 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 11 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 12 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 13 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 14 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 15 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 16 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 17 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 18 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 21 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4245 1306.5484 1335.6766 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9641 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 2 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 3 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 4 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 6 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 7 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 8 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 10 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 11 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 12 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 13 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 14 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 16 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 21 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 22 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4347 1391.4889 1403.8569 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6338 207.6058 10.5640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 2 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 3 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 5 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 6 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 7 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 8 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 9 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 10 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 11 1 -0.44 0.24 -0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 12 1 -0.07 0.25 0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 13 1 0.44 0.24 0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 14 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 15 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 20 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 21 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2402 1441.4033 1480.0438 Red. masses -- 2.1025 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5203 3.1193 98.2171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 2 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 4 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 5 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 6 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 7 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 8 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 10 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 11 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 12 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 13 1 0.21 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 14 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 18 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 21 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 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 -- 1544.9564 1672.4986 1695.3815 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2836 IR Inten -- 2.8014 13.5530 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 -0.21 -0.13 0.34 2 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 0.11 -0.15 -0.08 3 6 -0.05 0.24 0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 4 1 -0.13 -0.15 0.32 0.02 0.02 0.06 0.04 -0.30 0.00 5 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 6 1 -0.13 0.15 0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 7 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 0.21 -0.13 -0.34 8 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 9 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 10 6 -0.06 0.03 0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 11 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 12 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 13 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 0.14 -0.05 -0.04 14 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 0.03 0.02 0.01 0.00 17 6 0.01 0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 21 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3513 2175.7809 2985.5535 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7946 199.7995 0.5080 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 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 15 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0715 3078.3856 3079.2751 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3386 2.0286 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 11 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.54 12 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 13 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 14 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4615 3165.4290 3179.5163 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6910 10.4987 46.0212 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 2 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 4 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 5 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 6 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 7 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 8 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8864 3220.1767 3226.9871 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8744 52.8117 86.2487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 0.27 0.42 -0.50 21 1 -0.01 0.02 0.02 0.27 -0.42 -0.50 0.27 -0.42 -0.50 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.838712103.195482772.46571 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.86 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340056D-68 -68.468450 -157.654433 Total V=0 0.421689D+17 16.624993 38.280460 Vib (Bot) 0.351652D-82 -82.453887 -189.857091 Vib (Bot) 1 0.330672D+01 0.519398 1.195958 Vib (Bot) 2 0.183228D+01 0.262992 0.605560 Vib (Bot) 3 0.180147D+01 0.255627 0.588603 Vib (Bot) 4 0.121266D+01 0.083740 0.192818 Vib (Bot) 5 0.106505D+01 0.027370 0.063022 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811587D+00 -0.090665 -0.208763 Vib (Bot) 8 0.545468D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957227 Vib (Bot) 11 0.336050D+00 -0.473597 -1.090497 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253151 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345351 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436070D+03 2.639556 6.077802 Vib (V=0) 1 0.384431D+01 0.584819 1.346594 Vib (V=0) 2 0.239928D+01 0.380080 0.875167 Vib (V=0) 3 0.236957D+01 0.374670 0.862709 Vib (V=0) 4 0.181170D+01 0.258086 0.594264 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182386 0.419958 Vib (V=0) 7 0.145324D+01 0.162339 0.373798 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015121 13.850328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000305 -0.000000392 0.000000189 2 1 0.000000122 0.000000053 -0.000000082 3 6 -0.000000098 -0.000000090 0.000000111 4 1 0.000000075 0.000000079 -0.000000097 5 6 0.000000298 -0.000000776 0.000000438 6 1 0.000000061 0.000000251 0.000000232 7 6 -0.000000268 0.000001035 -0.000000707 8 1 0.000000024 -0.000000284 0.000000054 9 6 -0.000000121 -0.000000269 0.000000239 10 6 -0.000000497 0.000000377 -0.000000446 11 1 0.000000065 0.000000044 -0.000000334 12 1 -0.000000003 -0.000000009 0.000000110 13 1 0.000000065 0.000000041 0.000000291 14 1 0.000000102 0.000000008 -0.000000061 15 6 -0.000000920 -0.000001073 -0.000000230 16 6 0.000000324 -0.000000337 -0.000000111 17 6 -0.000000060 0.000000182 0.000000076 18 6 0.000000501 -0.000001157 0.000000547 19 8 0.000000308 0.000001147 0.000000133 20 1 -0.000000126 -0.000000004 0.000000096 21 1 -0.000000152 0.000000115 -0.000000313 22 8 -0.000000021 0.000000623 -0.000000077 23 8 0.000000014 0.000000437 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001157 RMS 0.000000389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000869 RMS 0.000000149 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04910 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11940 0.13638 0.15131 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32782 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39810 0.41077 0.49396 0.53194 0.59889 Eigenvalues --- 0.66827 1.17461 1.18318 Eigenvectors required to have negative eigenvalues: R4 R11 R22 R6 R2 1 -0.54644 -0.54644 0.13872 -0.12428 0.12308 R8 D83 D85 D4 D30 1 0.12308 -0.12206 0.12206 -0.11806 0.11806 Angle between quadratic step and forces= 68.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R12 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 4.21774 0.00000 0.00000 0.00001 0.00001 4.21775 R18 4.21775 0.00000 0.00000 0.00000 0.00000 4.21775 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A3 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A6 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A7 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A8 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A11 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A20 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A22 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.74429 0.00000 0.00000 0.00000 0.00000 1.74428 A32 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A37 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A40 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A41 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A42 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A43 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A44 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A45 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A46 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A47 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A48 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A49 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A53 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 D1 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D2 2.95358 0.00000 0.00000 0.00000 0.00000 2.95357 D3 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D4 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D5 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D6 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D7 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D8 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D9 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D10 0.56221 0.00000 0.00000 0.00000 0.00000 0.56220 D11 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D12 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D13 -1.19445 0.00000 0.00000 0.00000 0.00000 -1.19446 D14 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D15 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D16 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D17 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D18 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D19 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D20 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D21 3.05065 0.00000 0.00000 0.00000 0.00000 3.05064 D22 3.05375 0.00000 0.00000 0.00000 0.00000 3.05374 D23 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D24 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D25 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.97274 0.00000 0.00000 0.00000 0.00000 2.97273 D29 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D30 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D31 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D32 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D33 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D34 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D35 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D36 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D37 1.54485 0.00000 0.00000 0.00000 0.00000 1.54484 D38 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D39 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D40 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D41 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D42 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D43 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D44 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D45 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D46 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D47 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D48 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D49 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D50 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D51 -3.05375 0.00000 0.00000 0.00000 0.00000 -3.05374 D52 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D55 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D56 2.16124 0.00000 0.00000 0.00000 0.00000 2.16125 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D59 -2.09104 0.00000 0.00000 0.00000 0.00000 -2.09103 D60 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D63 -1.60621 0.00000 0.00000 0.00000 0.00000 -1.60620 D64 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 D65 -0.58998 0.00000 0.00000 0.00000 0.00000 -0.58997 D66 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D67 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D68 0.35138 0.00000 0.00000 0.00000 0.00000 0.35138 D69 -0.35137 0.00000 0.00000 0.00000 0.00000 -0.35138 D70 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D71 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D72 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D73 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D74 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D75 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D76 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D77 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.86266 0.00000 0.00000 0.00000 0.00000 1.86265 D80 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D81 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86265 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D84 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D85 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.67708 0.00000 0.00000 0.00000 0.00000 0.67708 D88 2.43687 0.00000 0.00000 0.00000 0.00000 2.43687 D89 -1.25823 0.00000 0.00000 0.00000 0.00000 -1.25822 D90 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D91 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20254 D92 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D93 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D94 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D95 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D96 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D97 1.25822 0.00000 0.00000 0.00000 0.00000 1.25822 D98 -2.43687 0.00000 0.00000 0.00000 0.00000 -2.43687 D99 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D100 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.049762D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1624 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3972 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3931 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.523 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1261 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(11,21) 2.2319 -DE/DX = 0.0 ! ! R18 R(13,20) 2.2319 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9727 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2572 -DE/DX = 0.0 ! ! A3 A(2,1,16) 98.0387 -DE/DX = 0.0 ! ! A4 A(3,1,10) 119.9215 -DE/DX = 0.0 ! ! A5 A(3,1,16) 96.7503 -DE/DX = 0.0 ! ! A6 A(10,1,16) 94.8361 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7315 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.2163 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3284 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3283 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.2163 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7316 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.9727 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.9216 -DE/DX = 0.0 ! ! A15 A(5,7,17) 96.7502 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.2571 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0386 -DE/DX = 0.0 ! ! A18 A(9,7,17) 94.836 -DE/DX = 0.0 ! ! A19 A(7,9,10) 113.5599 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.0826 -DE/DX = 0.0 ! ! A21 A(7,9,12) 107.4561 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9448 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0782 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.4387 -DE/DX = 0.0 ! ! A25 A(1,10,9) 113.5599 -DE/DX = 0.0 ! ! A26 A(1,10,13) 110.0827 -DE/DX = 0.0 ! ! A27 A(1,10,14) 107.456 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.9447 -DE/DX = 0.0 ! ! A29 A(9,10,14) 109.0782 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.4387 -DE/DX = 0.0 ! ! A31 A(9,11,21) 99.9402 -DE/DX = 0.0 ! ! A32 A(10,13,20) 99.94 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.0179 -DE/DX = 0.0 ! ! A34 A(16,15,22) 134.7614 -DE/DX = 0.0 ! ! A35 A(19,15,22) 116.2185 -DE/DX = 0.0 ! ! A36 A(1,16,15) 100.0224 -DE/DX = 0.0 ! ! A37 A(1,16,17) 107.577 -DE/DX = 0.0 ! ! A38 A(1,16,20) 88.6202 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9985 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5095 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1483 -DE/DX = 0.0 ! ! A42 A(7,17,16) 107.577 -DE/DX = 0.0 ! ! A43 A(7,17,18) 100.0224 -DE/DX = 0.0 ! ! A44 A(7,17,21) 88.62 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9985 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.1484 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5095 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0179 -DE/DX = 0.0 ! ! A49 A(17,18,23) 134.7618 -DE/DX = 0.0 ! ! A50 A(19,18,23) 116.2182 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9644 -DE/DX = 0.0 ! ! A52 A(13,20,16) 104.5946 -DE/DX = 0.0 ! ! A53 A(11,21,17) 104.5947 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.0571 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2275 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 156.0383 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -33.6772 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -104.4024 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 65.8822 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -169.8704 -DE/DX = 0.0 ! ! D8 D(2,1,10,13) -46.115 -DE/DX = 0.0 ! ! D9 D(2,1,10,14) 69.4048 -DE/DX = 0.0 ! ! D10 D(3,1,10,9) 32.2121 -DE/DX = 0.0 ! ! D11 D(3,1,10,13) 155.9674 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) -88.5128 -DE/DX = 0.0 ! ! D13 D(16,1,10,9) -68.4372 -DE/DX = 0.0 ! ! D14 D(16,1,10,13) 55.3181 -DE/DX = 0.0 ! ! D15 D(16,1,10,14) 170.8379 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) -67.6243 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -179.1797 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) 53.1355 -DE/DX = 0.0 ! ! D19 D(3,1,16,15) 54.0293 -DE/DX = 0.0 ! ! D20 D(3,1,16,17) -57.5261 -DE/DX = 0.0 ! ! D21 D(3,1,16,20) 174.7891 -DE/DX = 0.0 ! ! D22 D(10,1,16,15) 174.9668 -DE/DX = 0.0 ! ! D23 D(10,1,16,17) 63.4115 -DE/DX = 0.0 ! ! D24 D(10,1,16,20) -64.2733 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -170.325 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.3252 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -169.2274 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) 33.677 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -65.8822 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 1.0569 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -156.0386 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 104.4021 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -32.2118 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -155.9671 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 88.5132 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 169.8704 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 46.115 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -69.4047 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) 68.4374 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -55.318 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) -170.8377 -DE/DX = 0.0 ! ! D44 D(5,7,17,16) 57.5263 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -54.0291 -DE/DX = 0.0 ! ! D46 D(5,7,17,21) -174.7889 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) 179.18 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 67.6246 -DE/DX = 0.0 ! ! D49 D(8,7,17,21) -53.1353 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) -63.4113 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) -174.9667 -DE/DX = 0.0 ! ! D52 D(9,7,17,21) 64.2735 -DE/DX = 0.0 ! ! D53 D(7,9,10,1) -0.0002 -DE/DX = 0.0 ! ! D54 D(7,9,10,13) -123.8306 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 119.8071 -DE/DX = 0.0 ! ! D56 D(11,9,10,1) 123.8302 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) -0.0002 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -116.3625 -DE/DX = 0.0 ! ! D59 D(12,9,10,1) -119.8075 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 116.362 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -0.0003 -DE/DX = 0.0 ! ! D62 D(7,9,11,21) 33.8029 -DE/DX = 0.0 ! ! D63 D(10,9,11,21) -92.0288 -DE/DX = 0.0 ! ! D64 D(12,9,11,21) 149.9628 -DE/DX = 0.0 ! ! D65 D(1,10,13,20) -33.8031 -DE/DX = 0.0 ! ! D66 D(9,10,13,20) 92.0287 -DE/DX = 0.0 ! ! D67 D(14,10,13,20) -149.963 -DE/DX = 0.0 ! ! D68 D(9,11,21,17) 20.1326 -DE/DX = 0.0 ! ! D69 D(10,13,20,16) -20.1321 -DE/DX = 0.0 ! ! D70 D(19,15,16,1) -111.6816 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) 0.3245 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) 153.9736 -DE/DX = 0.0 ! ! D73 D(22,15,16,1) 68.9003 -DE/DX = 0.0 ! ! D74 D(22,15,16,17) -179.0937 -DE/DX = 0.0 ! ! D75 D(22,15,16,20) -25.4445 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) -0.5275 -DE/DX = 0.0 ! ! D77 D(22,15,19,18) 179.012 -DE/DX = 0.0 ! ! D78 D(1,16,17,7) -0.0001 -DE/DX = 0.0 ! ! D79 D(1,16,17,18) 106.7223 -DE/DX = 0.0 ! ! D80 D(1,16,17,21) -101.5442 -DE/DX = 0.0 ! ! D81 D(15,16,17,7) -106.7225 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 151.7334 -DE/DX = 0.0 ! ! D84 D(20,16,17,7) 101.5443 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) -151.7333 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) 0.0002 -DE/DX = 0.0 ! ! D87 D(1,16,20,13) 38.794 -DE/DX = 0.0 ! ! D88 D(15,16,20,13) 139.6223 -DE/DX = 0.0 ! ! D89 D(17,16,20,13) -72.0911 -DE/DX = 0.0 ! ! D90 D(7,17,18,19) 111.6817 -DE/DX = 0.0 ! ! D91 D(7,17,18,23) -68.9002 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) -0.3243 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) 179.0939 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) -153.9738 -DE/DX = 0.0 ! ! D95 D(21,17,18,23) 25.4444 -DE/DX = 0.0 ! ! D96 D(7,17,21,11) -38.7942 -DE/DX = 0.0 ! ! D97 D(16,17,21,11) 72.0907 -DE/DX = 0.0 ! ! D98 D(18,17,21,11) -139.6224 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) 0.5275 -DE/DX = 0.0 ! ! 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