Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4000. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo f inal.chk Default route: MaxDisk=10GB --------------------------------------- # opt=(calcfc,ts) am1 geom=connectivity --------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.14754 1.06557 0. O -3.83541 -0.07408 0.46176 C -3.14745 -1.21367 -0.00002 C -1.95781 -0.77823 -0.78293 C -1.95787 0.63024 -0.78293 H -1.53826 1.27499 -1.55929 H -1.53812 -1.42293 -1.55928 O -3.62994 -2.29365 0.30105 O -3.6301 2.14551 0.3011 C 0.72117 -0.83556 -0.27239 C 0.72113 0.68742 -0.27261 C -0.37708 1.28328 0.54015 C -0.83455 0.62471 1.67926 C -0.83463 -0.77253 1.67933 C -0.37717 -1.43125 0.54029 H 0.67211 -1.21858 -1.3263 H 1.69574 1.05561 0.15482 H -0.52708 2.37031 0.43487 H -1.33167 1.18054 2.48878 H -1.33184 -1.32823 2.48888 H -0.52727 -2.51827 0.4351 H 1.69571 -1.20357 0.15538 H 0.67179 1.07012 -1.32663 Add virtual bond connecting atoms C12 and C5 Dist= 4.09D+00. Add virtual bond connecting atoms C15 and C4 Dist= 4.09D+00. Add virtual bond connecting atoms H16 and H7 Dist= 4.22D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(6,23) 2.2317 calculate D2E/DX2 analytically ! ! R13 R(7,16) 2.2318 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.523 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4905 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(10,22) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3931 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.1024 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.1006 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3931 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.1006 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0173 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2187 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.7618 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9646 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0172 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.2188 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.7618 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 106.9991 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.5121 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 100.0163 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 126.1493 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 107.5793 calculate D2E/DX2 analytically ! ! A13 A(7,4,15) 88.6157 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.999 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.5109 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 100.0229 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 126.1505 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.5759 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 88.6136 calculate D2E/DX2 analytically ! ! A20 A(5,6,23) 104.5957 calculate D2E/DX2 analytically ! ! A21 A(4,7,16) 104.6035 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 113.56 calculate D2E/DX2 analytically ! ! A23 A(11,10,16) 109.9445 calculate D2E/DX2 analytically ! ! A24 A(11,10,22) 109.0794 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 110.0817 calculate D2E/DX2 analytically ! ! A26 A(15,10,22) 107.4563 calculate D2E/DX2 analytically ! ! A27 A(16,10,22) 106.4384 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 113.5602 calculate D2E/DX2 analytically ! ! A29 A(10,11,17) 109.0795 calculate D2E/DX2 analytically ! ! A30 A(10,11,23) 109.9436 calculate D2E/DX2 analytically ! ! A31 A(12,11,17) 107.4573 calculate D2E/DX2 analytically ! ! A32 A(12,11,23) 110.0813 calculate D2E/DX2 analytically ! ! A33 A(17,11,23) 106.4383 calculate D2E/DX2 analytically ! ! A34 A(5,12,11) 94.8334 calculate D2E/DX2 analytically ! ! A35 A(5,12,13) 96.7467 calculate D2E/DX2 analytically ! ! A36 A(5,12,18) 98.0414 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 119.9239 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 116.2561 calculate D2E/DX2 analytically ! ! A39 A(13,12,18) 119.9727 calculate D2E/DX2 analytically ! ! A40 A(12,13,14) 118.2171 calculate D2E/DX2 analytically ! ! A41 A(12,13,19) 120.7312 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 120.328 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 118.2166 calculate D2E/DX2 analytically ! ! A44 A(13,14,20) 120.3281 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 120.7316 calculate D2E/DX2 analytically ! ! A46 A(4,15,10) 94.8363 calculate D2E/DX2 analytically ! ! A47 A(4,15,14) 96.7484 calculate D2E/DX2 analytically ! ! A48 A(4,15,21) 98.0403 calculate D2E/DX2 analytically ! ! A49 A(10,15,14) 119.9215 calculate D2E/DX2 analytically ! ! A50 A(10,15,21) 116.257 calculate D2E/DX2 analytically ! ! A51 A(14,15,21) 119.9729 calculate D2E/DX2 analytically ! ! A52 A(7,16,10) 99.936 calculate D2E/DX2 analytically ! ! A53 A(6,23,11) 99.9465 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5283 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 179.0092 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.3243 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 153.9816 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -111.6808 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.0914 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -25.434 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,12) 68.9035 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5289 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -179.0086 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.3259 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -153.9832 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) 111.6804 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.0899 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 25.4326 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,15) -68.9039 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0009 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -151.7407 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 106.7236 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 151.7434 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) 0.0018 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,12) -101.5339 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,1) -106.7159 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,6) 101.5425 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,12) 0.0068 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,16) -139.6095 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,16) 72.094 calculate D2E/DX2 analytically ! ! D28 D(15,4,7,16) -38.7907 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,10) -174.9707 calculate D2E/DX2 analytically ! ! D30 D(3,4,15,14) -54.0334 calculate D2E/DX2 analytically ! ! D31 D(3,4,15,21) 67.6204 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,10) -63.4164 calculate D2E/DX2 analytically ! ! D33 D(5,4,15,14) 57.5209 calculate D2E/DX2 analytically ! ! D34 D(5,4,15,21) 179.1747 calculate D2E/DX2 analytically ! ! D35 D(7,4,15,10) 64.2681 calculate D2E/DX2 analytically ! ! D36 D(7,4,15,14) -174.7946 calculate D2E/DX2 analytically ! ! D37 D(7,4,15,21) -53.1408 calculate D2E/DX2 analytically ! ! D38 D(1,5,6,23) 139.6291 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,23) -72.0749 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,23) 38.8041 calculate D2E/DX2 analytically ! ! D41 D(1,5,12,11) 174.9622 calculate D2E/DX2 analytically ! ! D42 D(1,5,12,13) 54.0233 calculate D2E/DX2 analytically ! ! D43 D(1,5,12,18) -67.6302 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,11) 63.4064 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,13) -57.5325 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,18) -179.1859 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,11) -64.2778 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,13) 174.7833 calculate D2E/DX2 analytically ! ! D49 D(6,5,12,18) 53.1299 calculate D2E/DX2 analytically ! ! D50 D(5,6,23,11) -20.1505 calculate D2E/DX2 analytically ! ! D51 D(4,7,16,10) 20.1234 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 0.0126 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,17) 119.8226 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,23) -123.8156 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,12) 123.8417 calculate D2E/DX2 analytically ! ! D56 D(16,10,11,17) -116.3483 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,23) 0.0135 calculate D2E/DX2 analytically ! ! D58 D(22,10,11,12) -119.7959 calculate D2E/DX2 analytically ! ! D59 D(22,10,11,17) 0.0141 calculate D2E/DX2 analytically ! ! D60 D(22,10,11,23) 116.376 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,4) 68.4293 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,14) -32.2179 calculate D2E/DX2 analytically ! ! D63 D(11,10,15,21) 169.8643 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,4) -55.3251 calculate D2E/DX2 analytically ! ! D65 D(16,10,15,14) -155.9724 calculate D2E/DX2 analytically ! ! D66 D(16,10,15,21) 46.1099 calculate D2E/DX2 analytically ! ! D67 D(22,10,15,4) -170.8441 calculate D2E/DX2 analytically ! ! D68 D(22,10,15,14) 88.5086 calculate D2E/DX2 analytically ! ! D69 D(22,10,15,21) -69.4091 calculate D2E/DX2 analytically ! ! D70 D(11,10,16,7) -92.0212 calculate D2E/DX2 analytically ! ! D71 D(15,10,16,7) 33.8099 calculate D2E/DX2 analytically ! ! D72 D(22,10,16,7) 149.9694 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,5) -68.445 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) 32.199 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,18) -169.8797 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,5) 170.8274 calculate D2E/DX2 analytically ! ! D77 D(17,11,12,13) -88.5286 calculate D2E/DX2 analytically ! ! D78 D(17,11,12,18) 69.3927 calculate D2E/DX2 analytically ! ! D79 D(23,11,12,5) 55.3081 calculate D2E/DX2 analytically ! ! D80 D(23,11,12,13) 155.9521 calculate D2E/DX2 analytically ! ! D81 D(23,11,12,18) -46.1266 calculate D2E/DX2 analytically ! ! D82 D(10,11,23,6) 92.0381 calculate D2E/DX2 analytically ! ! D83 D(12,11,23,6) -33.7924 calculate D2E/DX2 analytically ! ! D84 D(17,11,23,6) -149.9529 calculate D2E/DX2 analytically ! ! D85 D(5,12,13,14) 65.8827 calculate D2E/DX2 analytically ! ! D86 D(5,12,13,19) -104.4022 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,14) -33.672 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,19) 156.0431 calculate D2E/DX2 analytically ! ! D89 D(18,12,13,14) 169.229 calculate D2E/DX2 analytically ! ! D90 D(18,12,13,19) -1.0558 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,15) 0.0024 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,20) -170.3229 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,15) 170.3279 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,20) 0.0026 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,4) -65.8835 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,10) 33.6751 calculate D2E/DX2 analytically ! ! D97 D(13,14,15,21) -169.2296 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,4) 104.4011 calculate D2E/DX2 analytically ! ! D99 D(20,14,15,10) -156.0403 calculate D2E/DX2 analytically ! ! D100 D(20,14,15,21) 1.055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147541 1.065574 0.000000 2 8 0 -3.835409 -0.074078 0.461755 3 6 0 -3.147455 -1.213670 -0.000018 4 6 0 -1.957810 -0.778233 -0.782927 5 6 0 -1.957871 0.630242 -0.782928 6 1 0 -1.538262 1.274989 -1.559286 7 1 0 -1.538116 -1.422925 -1.559281 8 8 0 -3.629939 -2.293647 0.301053 9 8 0 -3.630103 2.145509 0.301098 10 6 0 0.721174 -0.835555 -0.272391 11 6 0 0.721127 0.687416 -0.272608 12 6 0 -0.377077 1.283282 0.540146 13 6 0 -0.834552 0.624709 1.679263 14 6 0 -0.834626 -0.772526 1.679331 15 6 0 -0.377171 -1.431249 0.540291 16 1 0 0.672111 -1.218578 -1.326304 17 1 0 1.695744 1.055611 0.154815 18 1 0 -0.527077 2.370309 0.434865 19 1 0 -1.331667 1.180538 2.488782 20 1 0 -1.331836 -1.328225 2.488881 21 1 0 -0.527268 -2.518272 0.435102 22 1 0 1.695710 -1.203566 0.155378 23 1 0 0.671791 1.070119 -1.326625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408967 0.000000 3 C 2.279244 1.408966 0.000000 4 C 2.329819 2.360179 1.489230 0.000000 5 C 1.489230 2.360180 2.329822 1.408475 0.000000 6 H 2.250557 3.343871 3.348767 2.234832 1.092933 7 H 3.348766 3.343879 2.250569 1.092930 2.234818 8 O 3.407008 2.234844 1.220567 2.503499 3.538355 9 O 1.220568 2.234844 3.407008 3.538353 2.503499 10 C 4.319195 4.677742 3.896594 2.727799 3.096206 11 C 3.896654 4.677733 4.319069 3.096006 2.727769 12 C 2.831011 3.715997 3.768493 2.915319 2.162382 13 C 2.892093 3.312970 3.398403 3.048333 2.706337 14 C 3.398285 3.312857 2.892058 2.706342 3.048304 15 C 3.768420 3.715843 2.830856 2.162350 2.915350 16 H 4.643939 4.982446 4.043284 2.721332 3.260398 17 H 4.845769 5.653677 5.350718 4.194139 3.795946 18 H 2.959438 4.113491 4.460988 3.666515 2.560864 19 H 3.082961 3.457112 3.901723 3.864313 3.376247 20 H 3.901485 3.456878 3.082890 3.376250 3.864227 21 H 4.460840 4.113222 2.959171 2.560816 3.666519 22 H 5.350721 5.653573 4.845668 3.795989 4.194273 23 H 4.043173 4.982202 4.643514 3.259879 2.721070 6 7 8 9 10 6 H 0.000000 7 H 2.697914 0.000000 8 O 4.535542 2.931676 0.000000 9 O 2.931660 4.535542 4.439156 0.000000 10 C 3.348962 2.665611 4.624614 5.305586 0.000000 11 C 2.665637 3.348618 5.305431 4.624757 1.522971 12 C 2.399174 3.616512 4.840733 3.373834 2.521080 13 C 3.377317 3.895635 4.269713 3.468036 2.891644 14 C 3.895646 3.377355 3.468030 4.269560 2.496739 15 C 3.616639 2.399180 3.373643 4.840659 1.490525 16 H 3.340345 2.231847 4.723526 5.698646 1.122429 17 H 3.666751 4.420307 6.292997 5.438191 2.169977 18 H 2.489751 4.403117 5.603405 3.114033 3.512251 19 H 4.054437 4.817412 4.705122 3.316615 3.987839 20 H 4.817363 4.054520 3.316611 4.704812 3.475945 21 H 4.403240 2.489812 3.113678 5.603249 2.211491 22 H 4.420620 3.666852 5.438018 6.292998 1.126117 23 H 2.231689 3.339624 5.698170 4.723583 2.178403 11 12 13 14 15 11 C 0.000000 12 C 1.490529 0.000000 13 C 2.496772 1.393050 0.000000 14 C 2.891689 2.394460 1.397235 0.000000 15 C 2.521072 2.714531 2.394456 1.393052 0.000000 16 H 2.178415 3.292983 3.834211 3.391616 2.151836 17 H 1.126116 2.120590 2.985300 3.474048 3.260374 18 H 2.211484 1.102366 2.165684 3.394215 3.805973 19 H 3.475976 2.172321 1.100632 2.171801 3.395454 20 H 3.987893 3.395453 2.171802 1.100632 2.172326 21 H 3.512233 3.805970 3.394214 2.165688 1.102367 22 H 2.169976 3.260200 3.473765 2.985101 2.120574 23 H 1.122429 2.151836 3.391581 3.834111 3.292801 16 17 18 19 20 16 H 0.000000 17 H 2.900599 0.000000 18 H 4.173713 2.597651 0.000000 19 H 4.932116 3.824686 2.506291 0.000000 20 H 4.310854 4.505195 4.306480 2.508763 0.000000 21 H 2.496050 4.218173 4.888581 4.306490 2.506302 22 H 1.800934 2.259177 4.217994 4.504857 3.824501 23 H 2.288697 1.800932 2.496122 4.310843 4.932004 21 22 23 21 H 0.000000 22 H 2.597755 0.000000 23 H 4.173485 2.900756 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 1.466974 -1.139593 -0.243261 2 8 0 2.154842 0.000059 0.218494 3 6 0 1.466888 1.139651 -0.243279 4 6 0 0.277243 0.704214 -1.026188 5 6 0 0.277304 -0.704261 -1.026189 6 1 0 -0.142305 -1.349008 -1.802547 7 1 0 -0.142451 1.348906 -1.802542 8 8 0 1.949372 2.219628 0.057792 9 8 0 1.949536 -2.219528 0.057837 10 6 0 -2.401741 0.761536 -0.515652 11 6 0 -2.401694 -0.761435 -0.515869 12 6 0 -1.303490 -1.357301 0.296885 13 6 0 -0.846015 -0.698728 1.436002 14 6 0 -0.845941 0.698507 1.436070 15 6 0 -1.303396 1.357230 0.297030 16 1 0 -2.352678 1.144559 -1.569565 17 1 0 -3.376311 -1.129630 -0.088446 18 1 0 -1.153490 -2.444328 0.191604 19 1 0 -0.348900 -1.254557 2.245521 20 1 0 -0.348731 1.254206 2.245620 21 1 0 -1.153299 2.444253 0.191841 22 1 0 -3.376277 1.129547 -0.087883 23 1 0 -2.352358 -1.144138 -1.569886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578034 0.8581309 0.6509686 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 468.6250156882 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) = -0.515047975460E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 -- -1.55277 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 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 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02015 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 -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678878 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258668 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206889 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826728 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265266 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265263 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083420 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150358 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.150359 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.083431 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900619 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861278 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.847285 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847283 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861274 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900620 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909901 Mulliken charges: 1 1 C 0.321122 2 O -0.258668 3 C 0.321122 4 C -0.206889 5 C -0.206900 6 H 0.173273 7 H 0.173272 8 O -0.265266 9 O -0.265263 10 C -0.140040 11 C -0.140038 12 C -0.083420 13 C -0.150358 14 C -0.150359 15 C -0.083431 16 H 0.090101 17 H 0.099381 18 H 0.138722 19 H 0.152715 20 H 0.152717 21 H 0.138726 22 H 0.099380 23 H 0.090099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321122 2 O -0.258668 3 C 0.321122 4 C -0.033616 5 C -0.033627 8 O -0.265266 9 O -0.265263 10 C 0.049442 11 C 0.049442 12 C 0.055302 13 C 0.002357 14 C 0.002358 15 C 0.055296 APT charges: 1 1 C 0.321122 2 O -0.258668 3 C 0.321122 4 C -0.206889 5 C -0.206900 6 H 0.173273 7 H 0.173272 8 O -0.265266 9 O -0.265263 10 C -0.140040 11 C -0.140038 12 C -0.083420 13 C -0.150358 14 C -0.150359 15 C -0.083431 16 H 0.090101 17 H 0.099381 18 H 0.138722 19 H 0.152715 20 H 0.152717 21 H 0.138726 22 H 0.099380 23 H 0.090099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321122 2 O -0.258668 3 C 0.321122 4 C -0.033616 5 C -0.033627 8 O -0.265266 9 O -0.265263 10 C 0.049442 11 C 0.049442 12 C 0.055302 13 C 0.002357 14 C 0.002358 15 C 0.055296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= -0.0002 Z= -1.9277 Tot= 6.1663 N-N= 4.686250156882D+02 E-N=-8.394532849142D+02 KE=-4.711713005263D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.324 0.000 116.030 -0.811 0.001 72.223 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 -0.000003792 -0.000005788 -0.000004795 2 8 0.000001098 0.000000126 -0.000000104 3 6 -0.000003955 0.000007312 -0.000006773 4 6 -0.000002025 -0.000009748 -0.000002169 5 6 0.000000298 0.000010930 -0.000002380 6 1 -0.000007534 -0.000002810 -0.000002712 7 1 -0.000007025 0.000000781 -0.000003542 8 8 0.000000569 0.000000314 0.000002050 9 8 0.000000794 -0.000001458 0.000001551 10 6 0.000003544 0.000004610 -0.000001487 11 6 0.000002351 -0.000004898 0.000000525 12 6 0.000002877 -0.000001050 0.000008626 13 6 0.000004694 0.000012960 -0.000000166 14 6 0.000003542 -0.000012025 0.000000780 15 6 0.000002980 -0.000001109 0.000011046 16 1 0.000001510 0.000000576 -0.000001827 17 1 -0.000000466 -0.000002098 0.000001601 18 1 -0.000001126 -0.000000264 0.000000280 19 1 -0.000000240 0.000000623 -0.000000032 20 1 0.000000386 -0.000000535 0.000000122 21 1 -0.000000842 0.000000343 0.000000431 22 1 0.000000093 0.000001777 0.000000832 23 1 0.000002269 0.000001431 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012960 RMS 0.000004206 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012030 RMS 0.000001994 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 --- -0.06199 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 --- 0.04546 0.04911 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11939 0.13638 0.15131 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32781 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38927 Eigenvalues --- 0.39810 0.41077 0.49397 0.53194 0.59889 Eigenvalues --- 0.66827 1.17461 1.18318 Eigenvectors required to have negative eigenvalues: R9 R11 R7 R23 R25 1 0.54642 0.54641 -0.13871 0.12428 -0.12308 R21 D18 D20 D96 D87 1 -0.12308 -0.12209 0.12207 -0.11808 0.11807 RFO step: Lambda0=1.843656672D-09 Lambda=-1.17168556D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010349 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R2 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R5 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.66163 0.00000 0.00000 0.00003 0.00003 2.66166 R8 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R9 4.08625 0.00001 0.00000 0.00007 0.00007 4.08632 R10 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R11 4.08631 0.00001 0.00000 0.00001 0.00001 4.08632 R12 4.21728 0.00000 0.00000 0.00047 0.00047 4.21775 R13 4.21758 0.00000 0.00000 0.00017 0.00017 4.21775 R14 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R15 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R19 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R20 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R21 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R22 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R23 2.64039 0.00001 0.00000 0.00001 0.00001 2.64040 R24 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R25 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R26 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R27 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 A1 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A3 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A4 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A5 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A6 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A7 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A8 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A9 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A10 1.74561 0.00000 0.00000 0.00010 0.00010 1.74572 A11 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A12 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A13 1.54664 0.00000 0.00000 0.00008 0.00008 1.54671 A14 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A15 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A16 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A17 2.20174 0.00000 0.00000 -0.00004 -0.00004 2.20170 A18 1.87755 0.00000 0.00000 0.00002 0.00002 1.87757 A19 1.54660 0.00000 0.00000 0.00011 0.00011 1.54671 A20 1.82554 0.00000 0.00000 -0.00002 -0.00002 1.82552 A21 1.82568 0.00000 0.00000 -0.00015 -0.00015 1.82552 A22 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A25 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A26 1.87547 0.00000 0.00000 0.00000 0.00000 1.87546 A27 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A28 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A29 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A30 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A31 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A32 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A33 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A34 1.65516 0.00000 0.00000 0.00005 0.00005 1.65520 A35 1.68855 0.00000 0.00000 0.00006 0.00006 1.68861 A36 1.71115 0.00000 0.00000 -0.00005 -0.00005 1.71110 A37 2.09307 0.00000 0.00000 -0.00004 -0.00004 2.09302 A38 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A39 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A40 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A41 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A42 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A43 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A44 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A45 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A46 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A47 1.68858 0.00000 0.00000 0.00003 0.00003 1.68861 A48 1.71113 0.00000 0.00000 -0.00003 -0.00003 1.71110 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A51 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A52 1.74421 0.00000 0.00000 0.00007 0.00007 1.74428 A53 1.74439 0.00000 0.00000 -0.00011 -0.00011 1.74428 D1 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D2 3.12430 0.00000 0.00000 0.00005 0.00005 3.12435 D3 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D4 2.68749 0.00000 0.00000 -0.00014 -0.00014 2.68735 D5 -1.94920 0.00000 0.00000 -0.00001 -0.00001 -1.94921 D6 -3.12573 0.00000 0.00000 -0.00004 -0.00004 -3.12578 D7 -0.44391 0.00000 0.00000 -0.00018 -0.00018 -0.44409 D8 1.20259 0.00000 0.00000 -0.00006 -0.00006 1.20254 D9 0.00923 0.00000 0.00000 -0.00003 -0.00003 0.00921 D10 -3.12429 0.00000 0.00000 -0.00006 -0.00006 -3.12435 D11 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D12 -2.68751 0.00000 0.00000 0.00016 0.00016 -2.68735 D13 1.94919 0.00000 0.00000 0.00002 0.00002 1.94921 D14 3.12571 0.00000 0.00000 0.00007 0.00007 3.12578 D15 0.44388 0.00000 0.00000 0.00020 0.00020 0.44409 D16 -1.20260 0.00000 0.00000 0.00006 0.00006 -1.20254 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 -2.64838 0.00000 0.00000 0.00013 0.00013 -2.64825 D19 1.86268 0.00000 0.00000 -0.00002 -0.00002 1.86265 D20 2.64842 0.00000 0.00000 -0.00017 -0.00017 2.64825 D21 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D22 -1.77210 0.00000 0.00000 -0.00018 -0.00018 -1.77228 D23 -1.86254 0.00000 0.00000 -0.00011 -0.00011 -1.86265 D24 1.77225 0.00000 0.00000 0.00003 0.00003 1.77228 D25 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D26 -2.43665 0.00000 0.00000 -0.00022 -0.00022 -2.43687 D27 1.25828 0.00000 0.00000 -0.00005 -0.00005 1.25822 D28 -0.67703 0.00000 0.00000 -0.00006 -0.00006 -0.67708 D29 -3.05381 0.00000 0.00000 0.00007 0.00007 -3.05374 D30 -0.94306 0.00000 0.00000 0.00007 0.00007 -0.94299 D31 1.18020 0.00000 0.00000 0.00007 0.00007 1.18027 D32 -1.10682 0.00000 0.00000 0.00009 0.00009 -1.10674 D33 1.00393 0.00000 0.00000 0.00009 0.00009 1.00402 D34 3.12719 0.00000 0.00000 0.00009 0.00009 3.12728 D35 1.12169 0.00000 0.00000 0.00009 0.00009 1.12178 D36 -3.05074 0.00000 0.00000 0.00010 0.00010 -3.05064 D37 -0.92748 0.00000 0.00000 0.00009 0.00009 -0.92739 D38 2.43699 0.00000 0.00000 -0.00012 -0.00012 2.43687 D39 -1.25794 0.00000 0.00000 -0.00028 -0.00028 -1.25822 D40 0.67726 0.00000 0.00000 -0.00017 -0.00017 0.67708 D41 3.05367 0.00000 0.00000 0.00008 0.00008 3.05374 D42 0.94288 0.00000 0.00000 0.00010 0.00010 0.94299 D43 -1.18037 0.00000 0.00000 0.00010 0.00010 -1.18027 D44 1.10665 0.00000 0.00000 0.00009 0.00009 1.10674 D45 -1.00413 0.00000 0.00000 0.00011 0.00011 -1.00402 D46 -3.12738 0.00000 0.00000 0.00011 0.00011 -3.12728 D47 -1.12186 0.00000 0.00000 0.00008 0.00008 -1.12178 D48 3.05054 0.00000 0.00000 0.00010 0.00010 3.05064 D49 0.92729 0.00000 0.00000 0.00010 0.00010 0.92739 D50 -0.35169 0.00000 0.00000 0.00032 0.00032 -0.35138 D51 0.35122 0.00000 0.00000 0.00016 0.00016 0.35138 D52 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D53 2.09130 0.00000 0.00000 -0.00027 -0.00027 2.09103 D54 -2.16099 0.00000 0.00000 -0.00026 -0.00026 -2.16125 D55 2.16145 0.00000 0.00000 -0.00020 -0.00020 2.16125 D56 -2.03066 0.00000 0.00000 -0.00024 -0.00024 -2.03091 D57 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D58 -2.09083 0.00000 0.00000 -0.00020 -0.00020 -2.09103 D59 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D60 2.03114 0.00000 0.00000 -0.00024 -0.00024 2.03091 D61 1.19432 0.00000 0.00000 0.00014 0.00014 1.19446 D62 -0.56231 0.00000 0.00000 0.00011 0.00011 -0.56220 D63 2.96469 0.00000 0.00000 0.00010 0.00010 2.96480 D64 -0.96561 0.00000 0.00000 0.00012 0.00012 -0.96548 D65 -2.72223 0.00000 0.00000 0.00009 0.00009 -2.72214 D66 0.80477 0.00000 0.00000 0.00009 0.00009 0.80486 D67 -2.98179 0.00000 0.00000 0.00011 0.00011 -2.98168 D68 1.54477 0.00000 0.00000 0.00008 0.00008 1.54484 D69 -1.21142 0.00000 0.00000 0.00007 0.00007 -1.21134 D70 -1.60607 0.00000 0.00000 -0.00013 -0.00013 -1.60620 D71 0.59009 0.00000 0.00000 -0.00012 -0.00012 0.58997 D72 2.61746 0.00000 0.00000 -0.00011 -0.00011 2.61735 D73 -1.19459 0.00000 0.00000 0.00014 0.00014 -1.19446 D74 0.56198 0.00000 0.00000 0.00023 0.00023 0.56220 D75 -2.96496 0.00000 0.00000 0.00016 0.00016 -2.96480 D76 2.98150 0.00000 0.00000 0.00018 0.00018 2.98168 D77 -1.54512 0.00000 0.00000 0.00027 0.00027 -1.54484 D78 1.21113 0.00000 0.00000 0.00021 0.00021 1.21134 D79 0.96531 0.00000 0.00000 0.00017 0.00017 0.96548 D80 2.72188 0.00000 0.00000 0.00026 0.00026 2.72214 D81 -0.80506 0.00000 0.00000 0.00020 0.00020 -0.80486 D82 1.60637 0.00000 0.00000 -0.00016 -0.00016 1.60620 D83 -0.58979 0.00000 0.00000 -0.00018 -0.00018 -0.58997 D84 -2.61717 0.00000 0.00000 -0.00017 -0.00017 -2.61735 D85 1.14987 0.00000 0.00000 -0.00001 -0.00001 1.14986 D86 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D87 -0.58769 0.00000 0.00000 -0.00009 -0.00009 -0.58778 D88 2.72347 0.00000 0.00000 -0.00008 -0.00008 2.72339 D89 2.95360 0.00000 0.00000 -0.00003 -0.00003 2.95357 D90 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D91 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D92 -2.97270 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D93 2.97278 0.00000 0.00000 -0.00005 -0.00005 2.97273 D94 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D95 -1.14988 0.00000 0.00000 0.00002 0.00002 -1.14986 D96 0.58774 0.00000 0.00000 0.00004 0.00004 0.58778 D97 -2.95361 0.00000 0.00000 0.00004 0.00004 -2.95357 D98 1.82214 0.00000 0.00000 0.00002 0.00002 1.82216 D99 -2.72342 0.00000 0.00000 0.00003 0.00003 -2.72339 D100 0.01841 0.00000 0.00000 0.00004 0.00004 0.01845 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-4.936599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,15) 2.1623 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,12) 2.1624 -DE/DX = 0.0 ! ! R12 R(6,23) 2.2317 -DE/DX = 0.0 ! ! R13 R(7,16) 2.2318 -DE/DX = 0.0 ! ! R14 R(10,11) 1.523 -DE/DX = 0.0 ! ! R15 R(10,15) 1.4905 -DE/DX = 0.0 ! ! R16 R(10,16) 1.1224 -DE/DX = 0.0 ! ! R17 R(10,22) 1.1261 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4905 -DE/DX = 0.0 ! ! R19 R(11,17) 1.1261 -DE/DX = 0.0 ! ! R20 R(11,23) 1.1224 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3931 -DE/DX = 0.0 ! ! R22 R(12,18) 1.1024 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3972 -DE/DX = 0.0 ! ! R24 R(13,19) 1.1006 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3931 -DE/DX = 0.0 ! ! R26 R(14,20) 1.1006 -DE/DX = 0.0 ! ! R27 R(15,21) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0173 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2187 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7618 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9646 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0172 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.2188 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.7618 -DE/DX = 0.0 ! ! A8 A(3,4,5) 106.9991 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.5121 -DE/DX = 0.0 ! ! A10 A(3,4,15) 100.0163 -DE/DX = 0.0 ! ! A11 A(5,4,7) 126.1493 -DE/DX = 0.0 ! ! A12 A(5,4,15) 107.5793 -DE/DX = 0.0 ! ! A13 A(7,4,15) 88.6157 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.999 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.5109 -DE/DX = 0.0 ! ! A16 A(1,5,12) 100.0229 -DE/DX = 0.0 ! ! A17 A(4,5,6) 126.1505 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.5759 -DE/DX = 0.0 ! ! A19 A(6,5,12) 88.6136 -DE/DX = 0.0 ! ! A20 A(5,6,23) 104.5957 -DE/DX = 0.0 ! ! A21 A(4,7,16) 104.6035 -DE/DX = 0.0 ! ! A22 A(11,10,15) 113.56 -DE/DX = 0.0 ! ! A23 A(11,10,16) 109.9445 -DE/DX = 0.0 ! ! A24 A(11,10,22) 109.0794 -DE/DX = 0.0 ! ! A25 A(15,10,16) 110.0817 -DE/DX = 0.0 ! ! A26 A(15,10,22) 107.4563 -DE/DX = 0.0 ! ! A27 A(16,10,22) 106.4384 -DE/DX = 0.0 ! ! A28 A(10,11,12) 113.5602 -DE/DX = 0.0 ! ! A29 A(10,11,17) 109.0795 -DE/DX = 0.0 ! ! A30 A(10,11,23) 109.9436 -DE/DX = 0.0 ! ! A31 A(12,11,17) 107.4573 -DE/DX = 0.0 ! ! A32 A(12,11,23) 110.0813 -DE/DX = 0.0 ! ! A33 A(17,11,23) 106.4383 -DE/DX = 0.0 ! ! A34 A(5,12,11) 94.8334 -DE/DX = 0.0 ! ! A35 A(5,12,13) 96.7467 -DE/DX = 0.0 ! ! A36 A(5,12,18) 98.0414 -DE/DX = 0.0 ! ! A37 A(11,12,13) 119.9239 -DE/DX = 0.0 ! ! A38 A(11,12,18) 116.2561 -DE/DX = 0.0 ! ! A39 A(13,12,18) 119.9727 -DE/DX = 0.0 ! ! A40 A(12,13,14) 118.2171 -DE/DX = 0.0 ! ! A41 A(12,13,19) 120.7312 -DE/DX = 0.0 ! ! A42 A(14,13,19) 120.328 -DE/DX = 0.0 ! ! A43 A(13,14,15) 118.2166 -DE/DX = 0.0 ! ! A44 A(13,14,20) 120.3281 -DE/DX = 0.0 ! ! A45 A(15,14,20) 120.7316 -DE/DX = 0.0 ! ! A46 A(4,15,10) 94.8363 -DE/DX = 0.0 ! ! A47 A(4,15,14) 96.7484 -DE/DX = 0.0 ! ! A48 A(4,15,21) 98.0403 -DE/DX = 0.0 ! ! A49 A(10,15,14) 119.9215 -DE/DX = 0.0 ! ! A50 A(10,15,21) 116.257 -DE/DX = 0.0 ! ! A51 A(14,15,21) 119.9729 -DE/DX = 0.0 ! ! A52 A(7,16,10) 99.936 -DE/DX = 0.0 ! ! A53 A(6,23,11) 99.9465 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5283 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 179.0092 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.3243 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 153.9816 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -111.6808 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.0914 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -25.434 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 68.9035 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5289 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -179.0086 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.3259 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -153.9832 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) 111.6804 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.0899 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 25.4326 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) -68.9039 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0009 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -151.7407 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 106.7236 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 151.7434 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) 0.0018 -DE/DX = 0.0 ! ! D22 D(7,4,5,12) -101.5339 -DE/DX = 0.0 ! ! D23 D(15,4,5,1) -106.7159 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 101.5425 -DE/DX = 0.0 ! ! D25 D(15,4,5,12) 0.0068 -DE/DX = 0.0 ! ! D26 D(3,4,7,16) -139.6095 -DE/DX = 0.0 ! ! D27 D(5,4,7,16) 72.094 -DE/DX = 0.0 ! ! D28 D(15,4,7,16) -38.7907 -DE/DX = 0.0 ! ! D29 D(3,4,15,10) -174.9707 -DE/DX = 0.0 ! ! D30 D(3,4,15,14) -54.0334 -DE/DX = 0.0 ! ! D31 D(3,4,15,21) 67.6204 -DE/DX = 0.0 ! ! D32 D(5,4,15,10) -63.4164 -DE/DX = 0.0 ! ! D33 D(5,4,15,14) 57.5209 -DE/DX = 0.0 ! ! D34 D(5,4,15,21) 179.1747 -DE/DX = 0.0 ! ! D35 D(7,4,15,10) 64.2681 -DE/DX = 0.0 ! ! D36 D(7,4,15,14) -174.7946 -DE/DX = 0.0 ! ! D37 D(7,4,15,21) -53.1408 -DE/DX = 0.0 ! ! D38 D(1,5,6,23) 139.6291 -DE/DX = 0.0 ! ! D39 D(4,5,6,23) -72.0749 -DE/DX = 0.0 ! ! D40 D(12,5,6,23) 38.8041 -DE/DX = 0.0 ! ! D41 D(1,5,12,11) 174.9622 -DE/DX = 0.0 ! ! D42 D(1,5,12,13) 54.0233 -DE/DX = 0.0 ! ! D43 D(1,5,12,18) -67.6302 -DE/DX = 0.0 ! ! D44 D(4,5,12,11) 63.4064 -DE/DX = 0.0 ! ! D45 D(4,5,12,13) -57.5325 -DE/DX = 0.0 ! ! D46 D(4,5,12,18) -179.1859 -DE/DX = 0.0 ! ! D47 D(6,5,12,11) -64.2778 -DE/DX = 0.0 ! ! D48 D(6,5,12,13) 174.7833 -DE/DX = 0.0 ! ! D49 D(6,5,12,18) 53.1299 -DE/DX = 0.0 ! ! D50 D(5,6,23,11) -20.1505 -DE/DX = 0.0 ! ! D51 D(4,7,16,10) 20.1234 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 0.0126 -DE/DX = 0.0 ! ! D53 D(15,10,11,17) 119.8226 -DE/DX = 0.0 ! ! D54 D(15,10,11,23) -123.8156 -DE/DX = 0.0 ! ! D55 D(16,10,11,12) 123.8417 -DE/DX = 0.0 ! ! D56 D(16,10,11,17) -116.3483 -DE/DX = 0.0 ! ! D57 D(16,10,11,23) 0.0135 -DE/DX = 0.0 ! ! D58 D(22,10,11,12) -119.7959 -DE/DX = 0.0 ! ! D59 D(22,10,11,17) 0.0141 -DE/DX = 0.0 ! ! D60 D(22,10,11,23) 116.376 -DE/DX = 0.0 ! ! D61 D(11,10,15,4) 68.4293 -DE/DX = 0.0 ! ! D62 D(11,10,15,14) -32.2179 -DE/DX = 0.0 ! ! D63 D(11,10,15,21) 169.8643 -DE/DX = 0.0 ! ! D64 D(16,10,15,4) -55.3251 -DE/DX = 0.0 ! ! D65 D(16,10,15,14) -155.9724 -DE/DX = 0.0 ! ! D66 D(16,10,15,21) 46.1099 -DE/DX = 0.0 ! ! D67 D(22,10,15,4) -170.8441 -DE/DX = 0.0 ! ! D68 D(22,10,15,14) 88.5086 -DE/DX = 0.0 ! ! D69 D(22,10,15,21) -69.4091 -DE/DX = 0.0 ! ! D70 D(11,10,16,7) -92.0212 -DE/DX = 0.0 ! ! D71 D(15,10,16,7) 33.8099 -DE/DX = 0.0 ! ! D72 D(22,10,16,7) 149.9694 -DE/DX = 0.0 ! ! D73 D(10,11,12,5) -68.445 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) 32.199 -DE/DX = 0.0 ! ! D75 D(10,11,12,18) -169.8797 -DE/DX = 0.0 ! ! D76 D(17,11,12,5) 170.8274 -DE/DX = 0.0 ! ! D77 D(17,11,12,13) -88.5286 -DE/DX = 0.0 ! ! D78 D(17,11,12,18) 69.3927 -DE/DX = 0.0 ! ! D79 D(23,11,12,5) 55.3081 -DE/DX = 0.0 ! ! D80 D(23,11,12,13) 155.9521 -DE/DX = 0.0 ! ! D81 D(23,11,12,18) -46.1266 -DE/DX = 0.0 ! ! D82 D(10,11,23,6) 92.0381 -DE/DX = 0.0 ! ! D83 D(12,11,23,6) -33.7924 -DE/DX = 0.0 ! ! D84 D(17,11,23,6) -149.9529 -DE/DX = 0.0 ! ! D85 D(5,12,13,14) 65.8827 -DE/DX = 0.0 ! ! D86 D(5,12,13,19) -104.4022 -DE/DX = 0.0 ! ! D87 D(11,12,13,14) -33.672 -DE/DX = 0.0 ! ! D88 D(11,12,13,19) 156.0431 -DE/DX = 0.0 ! ! D89 D(18,12,13,14) 169.229 -DE/DX = 0.0 ! ! D90 D(18,12,13,19) -1.0558 -DE/DX = 0.0 ! ! D91 D(12,13,14,15) 0.0024 -DE/DX = 0.0 ! ! D92 D(12,13,14,20) -170.3229 -DE/DX = 0.0 ! ! D93 D(19,13,14,15) 170.3279 -DE/DX = 0.0 ! ! D94 D(19,13,14,20) 0.0026 -DE/DX = 0.0 ! ! D95 D(13,14,15,4) -65.8835 -DE/DX = 0.0 ! ! D96 D(13,14,15,10) 33.6751 -DE/DX = 0.0 ! ! D97 D(13,14,15,21) -169.2296 -DE/DX = 0.0 ! ! D98 D(20,14,15,4) 104.4011 -DE/DX = 0.0 ! ! D99 D(20,14,15,10) -156.0403 -DE/DX = 0.0 ! ! D100 D(20,14,15,21) 1.055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147541 1.065574 0.000000 2 8 0 -3.835409 -0.074078 0.461755 3 6 0 -3.147455 -1.213670 -0.000018 4 6 0 -1.957810 -0.778233 -0.782927 5 6 0 -1.957871 0.630242 -0.782928 6 1 0 -1.538262 1.274989 -1.559286 7 1 0 -1.538116 -1.422925 -1.559281 8 8 0 -3.629939 -2.293647 0.301053 9 8 0 -3.630103 2.145509 0.301098 10 6 0 0.721174 -0.835555 -0.272391 11 6 0 0.721127 0.687416 -0.272608 12 6 0 -0.377077 1.283282 0.540146 13 6 0 -0.834552 0.624709 1.679263 14 6 0 -0.834626 -0.772526 1.679331 15 6 0 -0.377171 -1.431249 0.540291 16 1 0 0.672111 -1.218578 -1.326304 17 1 0 1.695744 1.055611 0.154815 18 1 0 -0.527077 2.370309 0.434865 19 1 0 -1.331667 1.180538 2.488782 20 1 0 -1.331836 -1.328225 2.488881 21 1 0 -0.527268 -2.518272 0.435102 22 1 0 1.695710 -1.203566 0.155378 23 1 0 0.671791 1.070119 -1.326625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408967 0.000000 3 C 2.279244 1.408966 0.000000 4 C 2.329819 2.360179 1.489230 0.000000 5 C 1.489230 2.360180 2.329822 1.408475 0.000000 6 H 2.250557 3.343871 3.348767 2.234832 1.092933 7 H 3.348766 3.343879 2.250569 1.092930 2.234818 8 O 3.407008 2.234844 1.220567 2.503499 3.538355 9 O 1.220568 2.234844 3.407008 3.538353 2.503499 10 C 4.319195 4.677742 3.896594 2.727799 3.096206 11 C 3.896654 4.677733 4.319069 3.096006 2.727769 12 C 2.831011 3.715997 3.768493 2.915319 2.162382 13 C 2.892093 3.312970 3.398403 3.048333 2.706337 14 C 3.398285 3.312857 2.892058 2.706342 3.048304 15 C 3.768420 3.715843 2.830856 2.162350 2.915350 16 H 4.643939 4.982446 4.043284 2.721332 3.260398 17 H 4.845769 5.653677 5.350718 4.194139 3.795946 18 H 2.959438 4.113491 4.460988 3.666515 2.560864 19 H 3.082961 3.457112 3.901723 3.864313 3.376247 20 H 3.901485 3.456878 3.082890 3.376250 3.864227 21 H 4.460840 4.113222 2.959171 2.560816 3.666519 22 H 5.350721 5.653573 4.845668 3.795989 4.194273 23 H 4.043173 4.982202 4.643514 3.259879 2.721070 6 7 8 9 10 6 H 0.000000 7 H 2.697914 0.000000 8 O 4.535542 2.931676 0.000000 9 O 2.931660 4.535542 4.439156 0.000000 10 C 3.348962 2.665611 4.624614 5.305586 0.000000 11 C 2.665637 3.348618 5.305431 4.624757 1.522971 12 C 2.399174 3.616512 4.840733 3.373834 2.521080 13 C 3.377317 3.895635 4.269713 3.468036 2.891644 14 C 3.895646 3.377355 3.468030 4.269560 2.496739 15 C 3.616639 2.399180 3.373643 4.840659 1.490525 16 H 3.340345 2.231847 4.723526 5.698646 1.122429 17 H 3.666751 4.420307 6.292997 5.438191 2.169977 18 H 2.489751 4.403117 5.603405 3.114033 3.512251 19 H 4.054437 4.817412 4.705122 3.316615 3.987839 20 H 4.817363 4.054520 3.316611 4.704812 3.475945 21 H 4.403240 2.489812 3.113678 5.603249 2.211491 22 H 4.420620 3.666852 5.438018 6.292998 1.126117 23 H 2.231689 3.339624 5.698170 4.723583 2.178403 11 12 13 14 15 11 C 0.000000 12 C 1.490529 0.000000 13 C 2.496772 1.393050 0.000000 14 C 2.891689 2.394460 1.397235 0.000000 15 C 2.521072 2.714531 2.394456 1.393052 0.000000 16 H 2.178415 3.292983 3.834211 3.391616 2.151836 17 H 1.126116 2.120590 2.985300 3.474048 3.260374 18 H 2.211484 1.102366 2.165684 3.394215 3.805973 19 H 3.475976 2.172321 1.100632 2.171801 3.395454 20 H 3.987893 3.395453 2.171802 1.100632 2.172326 21 H 3.512233 3.805970 3.394214 2.165688 1.102367 22 H 2.169976 3.260200 3.473765 2.985101 2.120574 23 H 1.122429 2.151836 3.391581 3.834111 3.292801 16 17 18 19 20 16 H 0.000000 17 H 2.900599 0.000000 18 H 4.173713 2.597651 0.000000 19 H 4.932116 3.824686 2.506291 0.000000 20 H 4.310854 4.505195 4.306480 2.508763 0.000000 21 H 2.496050 4.218173 4.888581 4.306490 2.506302 22 H 1.800934 2.259177 4.217994 4.504857 3.824501 23 H 2.288697 1.800932 2.496122 4.310843 4.932004 21 22 23 21 H 0.000000 22 H 2.597755 0.000000 23 H 4.173485 2.900756 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 1.466974 -1.139593 -0.243261 2 8 0 2.154842 0.000059 0.218494 3 6 0 1.466888 1.139651 -0.243279 4 6 0 0.277243 0.704214 -1.026188 5 6 0 0.277304 -0.704261 -1.026189 6 1 0 -0.142305 -1.349008 -1.802547 7 1 0 -0.142451 1.348906 -1.802542 8 8 0 1.949372 2.219628 0.057792 9 8 0 1.949536 -2.219528 0.057837 10 6 0 -2.401741 0.761536 -0.515652 11 6 0 -2.401694 -0.761435 -0.515869 12 6 0 -1.303490 -1.357301 0.296885 13 6 0 -0.846015 -0.698728 1.436002 14 6 0 -0.845941 0.698507 1.436070 15 6 0 -1.303396 1.357230 0.297030 16 1 0 -2.352678 1.144559 -1.569565 17 1 0 -3.376311 -1.129630 -0.088446 18 1 0 -1.153490 -2.444328 0.191604 19 1 0 -0.348900 -1.254557 2.245521 20 1 0 -0.348731 1.254206 2.245620 21 1 0 -1.153299 2.444253 0.191841 22 1 0 -3.376277 1.129547 -0.087883 23 1 0 -2.352358 -1.144138 -1.569886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578034 0.8581309 0.6509686 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RAM1|ZDO|C10H10O3|IR511|03-Dec-2013 |0||# opt=(calcfc,ts) am1 geom=connectivity||Title Card Required||0,1| C,-3.14754098,1.06557375,0.|O,-3.83540898,-0.07407825,0.461755|C,-3.14 745498,-1.21367025,-0.000018|C,-1.95780998,-0.77823325,-0.782927|C,-1. 95787098,0.63024175,-0.782928|H,-1.53826198,1.27498875,-1.559286|H,-1. 53811598,-1.42292525,-1.559281|O,-3.62993898,-2.29364725,0.301053|O,-3 .63010298,2.14550875,0.301098|C,0.72117402,-0.83555525,-0.272391|C,0.7 2112702,0.68741575,-0.272608|C,-0.37707698,1.28328175,0.540146|C,-0.83 455198,0.62470875,1.679263|C,-0.83462598,-0.77252625,1.679331|C,-0.377 17098,-1.43124925,0.540291|H,0.67211102,-1.21857825,-1.326304|H,1.6957 4402,1.05561075,0.154815|H,-0.52707698,2.37030875,0.434865|H,-1.331666 98,1.18053775,2.488782|H,-1.33183598,-1.32822525,2.488881|H,-0.5272679 8,-2.51827225,0.435102|H,1.69571002,-1.20356625,0.155378|H,0.67179102, 1.07011875,-1.326625||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048 |RMSD=5.262e-009|RMSF=4.206e-006|Dipole=2.3044068,0.0000873,-0.7583993 |Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C10H10O3)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:57:29 2013.