Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7016. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\endo_da_am1_hhh.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84616 -0.69865 1.43604 H 0.34908 -1.25446 2.24559 C 0.8461 0.6986 1.43608 H 0.349 1.25433 2.24568 C 1.3035 -1.35723 0.29687 H 1.15344 -2.44425 0.1916 C 1.30342 1.35728 0.29695 H 1.15331 2.44429 0.19173 C 2.40175 -0.76142 -0.51586 H 3.37634 -1.12952 -0.08829 H 2.35253 -1.14424 -1.56984 C 2.40172 0.76154 -0.51577 H 2.3526 1.14448 -1.56972 H 3.37628 1.12961 -0.08809 C -0.27731 -0.70423 -1.02619 H 0.14222 -1.34889 -1.80265 C -0.27734 0.70427 -1.02617 H 0.14222 1.34899 -1.80256 C -1.46694 -1.13964 -0.24325 C -1.46703 1.13959 -0.24325 O -2.15488 -0.00005 0.21855 O -1.94959 2.21953 0.05783 O -1.94943 -2.21961 0.05785 Add virtual bond connecting atoms C15 and C5 Dist= 4.09D+00. Add virtual bond connecting atoms H16 and H11 Dist= 4.22D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.09D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2319 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.232 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3282 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7315 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.2161 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3289 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.2155 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7317 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9722 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.9215 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 96.7518 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.2569 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.0383 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 94.8368 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9729 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.9196 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 96.7521 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.2578 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0383 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 94.8374 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.4568 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.0821 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5586 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4391 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0789 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9448 calculate D2E/DX2 analytically ! ! A25 A(9,11,16) 99.9419 calculate D2E/DX2 analytically ! ! A26 A(7,12,9) 113.5609 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 110.0833 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 107.4555 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9446 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0778 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.438 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 99.9364 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 88.6218 calculate D2E/DX2 analytically ! ! A34 A(5,15,17) 107.5775 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 100.0216 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.1478 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 120.5093 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 106.9986 calculate D2E/DX2 analytically ! ! A39 A(11,16,15) 104.5924 calculate D2E/DX2 analytically ! ! A40 A(7,17,15) 107.5766 calculate D2E/DX2 analytically ! ! A41 A(7,17,18) 88.6186 calculate D2E/DX2 analytically ! ! A42 A(7,17,20) 100.0228 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 126.149 calculate D2E/DX2 analytically ! ! A44 A(15,17,20) 106.9982 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 120.5101 calculate D2E/DX2 analytically ! ! A46 A(13,18,17) 104.5964 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 109.0179 calculate D2E/DX2 analytically ! ! A48 A(15,19,23) 134.7615 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 116.2183 calculate D2E/DX2 analytically ! ! A50 A(17,20,21) 109.0181 calculate D2E/DX2 analytically ! ! A51 A(17,20,22) 134.761 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 116.2187 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 107.9643 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3231 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3235 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.0551 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -156.038 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 104.4008 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.2264 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 33.6805 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -65.8807 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.2279 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -33.6797 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.8819 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.0559 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 156.0364 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -104.402 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 88.5127 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -155.967 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.2128 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.4028 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 46.1176 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.8718 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -170.8358 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -55.3155 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 68.4387 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -174.7882 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.5269 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -54.0283 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -53.1348 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.1803 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 67.625 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 64.2738 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.411 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -174.9663 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.217 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 155.9734 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -88.5076 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.8683 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -46.1119 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.4071 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.4349 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 55.3216 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 170.8405 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -57.5251 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 174.7902 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,20) 54.03 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.1793 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 53.136 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -67.6242 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.4111 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -64.2737 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 174.9662 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,16) 33.8007 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,16) 149.9614 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,16) -92.0292 calculate D2E/DX2 analytically ! ! D56 D(5,9,12,7) -0.0032 calculate D2E/DX2 analytically ! ! D57 D(5,9,12,13) -123.8352 calculate D2E/DX2 analytically ! ! D58 D(5,9,12,14) 119.8037 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,7) -119.8112 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.3569 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0042 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,7) 123.8257 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0063 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.3673 calculate D2E/DX2 analytically ! ! D65 D(9,11,16,15) 20.1336 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,18) -33.8045 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,18) 92.0289 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,18) -149.9637 calculate D2E/DX2 analytically ! ! D69 D(12,13,18,17) -20.1309 calculate D2E/DX2 analytically ! ! D70 D(5,15,16,11) -38.7942 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,11) 72.0925 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,11) -139.6225 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,7) -0.0012 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,18) 101.541 calculate D2E/DX2 analytically ! ! D75 D(5,15,17,20) -106.7237 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,7) -101.5478 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) -0.0056 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,20) 151.7297 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,7) 106.7205 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,18) -151.7373 calculate D2E/DX2 analytically ! ! D81 D(19,15,17,20) -0.002 calculate D2E/DX2 analytically ! ! D82 D(5,15,19,21) 111.681 calculate D2E/DX2 analytically ! ! D83 D(5,15,19,23) -68.902 calculate D2E/DX2 analytically ! ! D84 D(16,15,19,21) -153.9728 calculate D2E/DX2 analytically ! ! D85 D(16,15,19,23) 25.4442 calculate D2E/DX2 analytically ! ! D86 D(17,15,19,21) -0.3251 calculate D2E/DX2 analytically ! ! D87 D(17,15,19,23) 179.0918 calculate D2E/DX2 analytically ! ! D88 D(7,17,18,13) 38.7936 calculate D2E/DX2 analytically ! ! D89 D(15,17,18,13) -72.0898 calculate D2E/DX2 analytically ! ! D90 D(20,17,18,13) 139.6214 calculate D2E/DX2 analytically ! ! D91 D(7,17,20,21) -111.6771 calculate D2E/DX2 analytically ! ! D92 D(7,17,20,22) 68.9049 calculate D2E/DX2 analytically ! ! D93 D(15,17,20,21) 0.3285 calculate D2E/DX2 analytically ! ! D94 D(15,17,20,22) -179.0895 calculate D2E/DX2 analytically ! ! D95 D(18,17,20,21) 153.9797 calculate D2E/DX2 analytically ! ! D96 D(18,17,20,22) -25.4383 calculate D2E/DX2 analytically ! ! D97 D(15,19,21,20) 0.5309 calculate D2E/DX2 analytically ! ! D98 D(23,19,21,20) -179.0077 calculate D2E/DX2 analytically ! ! D99 D(17,20,21,19) -0.5321 calculate D2E/DX2 analytically ! ! D100 D(22,20,21,19) 179.0072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846156 -0.698651 1.436040 2 1 0 0.349076 -1.254463 2.245594 3 6 0 0.846101 0.698599 1.436084 4 1 0 0.349001 1.254332 2.245677 5 6 0 1.303502 -1.357231 0.296870 6 1 0 1.153439 -2.444248 0.191597 7 6 0 1.303419 1.357278 0.296952 8 1 0 1.153306 2.444294 0.191734 9 6 0 2.401749 -0.761421 -0.515859 10 1 0 3.376340 -1.129520 -0.088293 11 1 0 2.352527 -1.144240 -1.569840 12 6 0 2.401721 0.761543 -0.515773 13 1 0 2.352600 1.144475 -1.569718 14 1 0 3.376276 1.129610 -0.088090 15 6 0 -0.277305 -0.704225 -1.026186 16 1 0 0.142217 -1.348889 -1.802654 17 6 0 -0.277339 0.704266 -1.026165 18 1 0 0.142221 1.348992 -1.802560 19 6 0 -1.466944 -1.139640 -0.243248 20 6 0 -1.467031 1.139592 -0.243252 21 8 0 -2.154876 -0.000047 0.218549 22 8 0 -1.949594 2.219532 0.057826 23 8 0 -1.949428 -2.219610 0.057846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397250 2.171818 0.000000 4 H 2.171824 2.508795 1.100631 0.000000 5 C 1.393055 2.172330 2.394465 3.395465 0.000000 6 H 2.165680 2.506290 3.394214 4.306490 1.102364 7 C 2.394463 3.395463 1.393061 2.172335 2.714509 8 H 3.394222 4.306499 2.165695 2.506312 3.805943 9 C 2.496742 3.475943 2.891674 3.987871 1.490525 10 H 2.985142 3.824522 3.473882 4.504991 2.120580 11 H 3.391610 4.310859 3.834182 4.932082 2.151842 12 C 2.891630 3.987829 2.496730 3.475932 2.521047 13 H 3.834197 4.932101 3.391635 4.310883 3.292915 14 H 3.473761 4.504867 2.985073 3.824450 3.260209 15 C 2.706428 3.376338 3.048398 3.864362 2.162370 16 H 3.377496 4.054629 3.895778 4.817520 2.399303 17 C 3.048421 3.864379 2.706440 3.376363 2.915347 18 H 3.895754 4.817501 3.377465 4.054620 3.616604 19 C 2.892216 3.083091 3.398449 3.901731 2.830979 20 C 3.398528 3.901807 2.892270 3.083165 3.768516 21 O 3.313084 3.457202 3.313059 3.457183 3.715974 22 O 4.269834 4.705194 3.468248 3.316902 4.840765 23 O 3.468144 3.316756 4.269715 4.705067 3.373779 6 7 8 9 10 6 H 0.000000 7 C 3.805942 0.000000 8 H 4.888542 1.102365 0.000000 9 C 2.211488 2.521086 3.512251 0.000000 10 H 2.597718 3.260304 4.218109 1.126116 0.000000 11 H 2.496096 3.292891 4.173590 1.122430 1.800942 12 C 3.512218 1.490533 2.211506 1.522964 2.169963 13 H 4.173626 2.151865 2.496107 2.178411 2.900641 14 H 4.218020 2.120572 2.597747 2.169951 2.259130 15 C 2.560801 2.915335 3.666490 2.727826 3.796003 16 H 2.489863 3.616639 4.403194 2.665792 3.666975 17 C 3.666498 2.162373 2.560805 3.096153 4.194251 18 H 4.403169 2.399250 2.489817 3.348867 4.420550 19 C 2.959307 3.768465 4.460886 3.896685 4.845773 20 C 4.460927 2.831007 2.959329 4.319216 5.350806 21 O 4.113368 3.715950 4.113343 4.677807 5.653690 22 O 5.603352 3.373834 3.113910 5.305599 6.293097 23 O 3.113862 4.840693 5.603292 4.624737 5.438148 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.288715 1.122430 0.000000 14 H 2.900696 1.126119 1.800932 0.000000 15 C 2.721248 3.096155 3.260294 4.194238 0.000000 16 H 2.231939 3.348932 3.340197 4.420614 1.092929 17 C 3.260177 2.727846 2.721362 3.796025 1.408491 18 H 3.340032 2.665756 2.231999 3.666967 2.234829 19 C 4.043294 4.319182 4.643880 5.350734 1.489234 20 C 4.643786 3.896721 4.043404 4.845802 2.329827 21 O 4.982388 4.677801 4.982486 5.653653 2.360192 22 O 5.698465 4.624791 4.723719 5.438209 3.538359 23 O 4.723621 5.305545 5.698550 6.292988 2.503500 16 17 18 19 20 16 H 0.000000 17 C 2.234817 0.000000 18 H 2.697881 1.092928 0.000000 19 C 2.250540 2.329830 3.348754 0.000000 20 C 3.348724 1.489238 2.250551 2.279232 0.000000 21 O 3.343841 2.360194 3.343866 1.408964 1.408960 22 O 4.535492 2.503498 2.931649 3.406998 1.220568 23 O 2.931654 3.538363 4.535529 1.220567 3.406994 21 22 23 21 O 0.000000 22 O 2.234839 0.000000 23 O 2.234837 4.439142 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 -0.846156 0.698651 1.436040 2 1 0 -0.349076 1.254463 2.245594 3 6 0 -0.846101 -0.698599 1.436084 4 1 0 -0.349001 -1.254332 2.245677 5 6 0 -1.303502 1.357231 0.296870 6 1 0 -1.153439 2.444248 0.191597 7 6 0 -1.303419 -1.357278 0.296952 8 1 0 -1.153306 -2.444294 0.191734 9 6 0 -2.401749 0.761421 -0.515859 10 1 0 -3.376340 1.129520 -0.088293 11 1 0 -2.352527 1.144240 -1.569840 12 6 0 -2.401721 -0.761543 -0.515773 13 1 0 -2.352600 -1.144475 -1.569718 14 1 0 -3.376276 -1.129610 -0.088090 15 6 0 0.277305 0.704225 -1.026186 16 1 0 -0.142217 1.348889 -1.802654 17 6 0 0.277339 -0.704266 -1.026165 18 1 0 -0.142221 -1.348992 -1.802560 19 6 0 1.466944 1.139640 -0.243248 20 6 0 1.467031 -1.139592 -0.243252 21 8 0 2.154876 0.000047 0.218549 22 8 0 1.949594 -2.219532 0.057826 23 8 0 1.949428 2.219610 0.057846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577985 0.8580909 0.6509502 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 468.6216648448 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) = -0.515048012665E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.17501 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 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 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 4.083418 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861279 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900620 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826734 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678884 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678885 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 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 -0.150353 2 H 0.152715 3 C -0.150354 4 H 0.152715 5 C -0.083418 6 H 0.138721 7 C -0.083420 8 H 0.138725 9 C -0.140037 10 H 0.099380 11 H 0.090103 12 C -0.140042 13 H 0.090103 14 H 0.099376 15 C -0.206893 16 H 0.173266 17 C -0.206893 18 H 0.173268 19 C 0.321116 20 C 0.321115 21 O -0.258664 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 0.002361 3 C 0.002361 5 C 0.055303 7 C 0.055305 9 C 0.049446 12 C 0.049438 15 C -0.033626 17 C -0.033625 19 C 0.321116 20 C 0.321115 21 O -0.258664 22 O -0.265266 23 O -0.265264 APT charges: 1 1 C -0.150353 2 H 0.152715 3 C -0.150354 4 H 0.152715 5 C -0.083418 6 H 0.138721 7 C -0.083420 8 H 0.138725 9 C -0.140037 10 H 0.099380 11 H 0.090103 12 C -0.140042 13 H 0.090103 14 H 0.099376 15 C -0.206893 16 H 0.173266 17 C -0.206893 18 H 0.173268 19 C 0.321116 20 C 0.321115 21 O -0.258664 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 0.002361 3 C 0.002361 5 C 0.055303 7 C 0.055305 9 C 0.049446 12 C 0.049438 15 C -0.033626 17 C -0.033625 19 C 0.321116 20 C 0.321115 21 O -0.258664 22 O -0.265266 23 O -0.265264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= -0.0001 Z= -1.9277 Tot= 6.1662 N-N= 4.686216648448D+02 E-N=-8.394467748810D+02 KE=-4.711704247186D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.326 -0.002 116.028 -0.817 0.000 72.226 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 -0.000006195 0.000014857 0.000000693 2 1 0.000002026 0.000000789 -0.000000297 3 6 0.000000065 -0.000010219 -0.000005006 4 1 0.000000585 -0.000000936 -0.000000166 5 6 -0.000003006 -0.000004113 0.000001569 6 1 -0.000000619 -0.000001697 -0.000000162 7 6 -0.000000961 -0.000006451 0.000003773 8 1 0.000000061 -0.000000278 -0.000000226 9 6 -0.000001759 0.000003095 -0.000002489 10 1 0.000000019 0.000000459 0.000000014 11 1 0.000001160 0.000000036 -0.000000412 12 6 0.000004694 0.000004863 -0.000002757 13 1 -0.000001952 -0.000000008 0.000000489 14 1 -0.000000336 0.000000185 0.000000248 15 6 -0.000000455 -0.000002956 0.000004886 16 1 0.000000850 -0.000000862 0.000000178 17 6 -0.000001089 0.000002858 0.000008429 18 1 -0.000002300 -0.000000512 -0.000002416 19 6 0.000001673 0.000004721 -0.000003661 20 6 0.000007373 -0.000001791 -0.000001776 21 8 0.000000532 -0.000000821 -0.000003465 22 8 -0.000000384 0.000000253 0.000001044 23 8 0.000000016 -0.000001474 0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014857 RMS 0.000003418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011484 RMS 0.000001459 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 --- -0.06201 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 0.08529 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 0.32781 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39809 0.41076 0.49395 0.53192 0.59889 Eigenvalues --- 0.66825 1.17462 1.18319 Eigenvectors required to have negative eigenvalues: R8 R11 R20 R2 R5 1 0.54645 0.54644 -0.13872 0.12429 -0.12309 R3 D78 D80 D9 D12 1 -0.12309 0.12206 -0.12206 -0.11805 0.11804 RFO step: Lambda0=4.502902183D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003401 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 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64042 -0.00001 0.00000 -0.00002 -0.00002 2.64040 R3 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63250 0.00000 0.00000 -0.00002 -0.00002 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R8 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 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 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87798 0.00000 0.00000 0.00000 0.00000 2.87799 R15 4.21775 0.00000 0.00000 0.00000 0.00000 4.21775 R16 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R17 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R18 4.21787 0.00000 0.00000 -0.00012 -0.00012 4.21775 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R21 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R22 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R23 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R24 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 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 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A5 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A6 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A8 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A9 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A10 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A11 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A12 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09299 0.00000 0.00000 0.00003 0.00003 2.09302 A15 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A16 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A17 1.71109 0.00000 0.00000 0.00001 0.00001 1.71110 A18 1.65522 0.00000 0.00000 -0.00002 -0.00002 1.65520 A19 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A20 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A21 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A22 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A23 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.74432 0.00000 0.00000 -0.00003 -0.00003 1.74428 A26 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A27 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92130 A28 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A29 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A31 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A32 1.74422 0.00000 0.00000 0.00007 0.00007 1.74428 A33 1.54674 0.00000 0.00000 -0.00003 -0.00003 1.54671 A34 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A35 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A36 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A37 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A38 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A39 1.82548 0.00000 0.00000 0.00004 0.00004 1.82552 A40 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A41 1.54669 0.00000 0.00000 0.00003 0.00003 1.54671 A42 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A43 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A44 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A45 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A46 1.82555 0.00000 0.00000 -0.00003 -0.00003 1.82552 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A51 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A52 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A53 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.97270 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D3 2.97271 0.00000 0.00000 0.00003 0.00003 2.97273 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.01842 0.00000 0.00000 0.00003 0.00003 0.01845 D6 -2.72338 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D7 1.82214 0.00000 0.00000 0.00002 0.00002 1.82216 D8 -2.95356 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D9 0.58784 0.00000 0.00000 -0.00006 -0.00006 0.58778 D10 -1.14984 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D11 2.95358 0.00000 0.00000 -0.00001 -0.00001 2.95357 D12 -0.58782 0.00000 0.00000 0.00005 0.00005 -0.58778 D13 1.14986 0.00000 0.00000 0.00001 0.00001 1.14986 D14 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D15 2.72335 0.00000 0.00000 0.00004 0.00004 2.72339 D16 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D17 1.54484 0.00000 0.00000 0.00001 0.00001 1.54484 D18 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D19 -0.56222 0.00000 0.00000 0.00002 0.00002 -0.56220 D20 -1.21131 0.00000 0.00000 -0.00004 -0.00004 -1.21134 D21 0.80490 0.00000 0.00000 -0.00005 -0.00005 0.80486 D22 2.96482 0.00000 0.00000 -0.00003 -0.00003 2.96480 D23 -2.98165 0.00000 0.00000 -0.00004 -0.00004 -2.98168 D24 -0.96544 0.00000 0.00000 -0.00005 -0.00005 -0.96548 D25 1.19448 0.00000 0.00000 -0.00003 -0.00003 1.19446 D26 -3.05063 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D27 1.00403 0.00000 0.00000 -0.00001 -0.00001 1.00402 D28 -0.94297 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D29 -0.92738 0.00000 0.00000 -0.00001 -0.00001 -0.92739 D30 3.12729 0.00000 0.00000 -0.00001 -0.00001 3.12728 D31 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D32 1.12179 0.00000 0.00000 -0.00001 -0.00001 1.12178 D33 -1.10673 0.00000 0.00000 -0.00001 -0.00001 -1.10674 D34 -3.05374 0.00000 0.00000 -0.00001 -0.00001 -3.05374 D35 0.56229 0.00000 0.00000 -0.00009 -0.00009 0.56220 D36 2.72225 0.00000 0.00000 -0.00011 -0.00011 2.72214 D37 -1.54475 0.00000 0.00000 -0.00009 -0.00009 -1.54484 D38 -2.96476 0.00000 0.00000 -0.00003 -0.00003 -2.96480 D39 -0.80480 0.00000 0.00000 -0.00005 -0.00005 -0.80486 D40 1.21138 0.00000 0.00000 -0.00004 -0.00004 1.21134 D41 -1.19441 0.00000 0.00000 -0.00004 -0.00004 -1.19446 D42 0.96554 0.00000 0.00000 -0.00006 -0.00006 0.96548 D43 2.98173 0.00000 0.00000 -0.00005 -0.00005 2.98168 D44 -1.00400 0.00000 0.00000 -0.00002 -0.00002 -1.00402 D45 3.05066 0.00000 0.00000 -0.00002 -0.00002 3.05064 D46 0.94300 0.00000 0.00000 -0.00002 -0.00002 0.94299 D47 -3.12727 0.00000 0.00000 -0.00001 -0.00001 -3.12728 D48 0.92740 0.00000 0.00000 -0.00001 -0.00001 0.92739 D49 -1.18027 0.00000 0.00000 -0.00001 -0.00001 -1.18027 D50 1.10673 0.00000 0.00000 0.00000 0.00000 1.10674 D51 -1.12179 0.00000 0.00000 0.00000 0.00000 -1.12178 D52 3.05374 0.00000 0.00000 0.00001 0.00001 3.05374 D53 0.58993 0.00000 0.00000 0.00004 0.00004 0.58997 D54 2.61732 0.00000 0.00000 0.00003 0.00003 2.61735 D55 -1.60621 0.00000 0.00000 0.00001 0.00001 -1.60620 D56 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D57 -2.16133 0.00000 0.00000 0.00008 0.00008 -2.16125 D58 2.09097 0.00000 0.00000 0.00006 0.00006 2.09103 D59 -2.09110 0.00000 0.00000 0.00007 0.00007 -2.09103 D60 2.03081 0.00000 0.00000 0.00010 0.00010 2.03091 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D62 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D63 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D64 -2.03099 0.00000 0.00000 0.00009 0.00009 -2.03091 D65 0.35140 0.00000 0.00000 -0.00002 -0.00002 0.35138 D66 -0.59000 0.00000 0.00000 0.00003 0.00003 -0.58997 D67 1.60621 0.00000 0.00000 0.00000 0.00000 1.60620 D68 -2.61736 0.00000 0.00000 0.00002 0.00002 -2.61735 D69 -0.35135 0.00000 0.00000 -0.00003 -0.00003 -0.35138 D70 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D71 1.25825 0.00000 0.00000 -0.00003 -0.00003 1.25822 D72 -2.43687 0.00000 0.00000 0.00001 0.00001 -2.43687 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 1.77222 0.00000 0.00000 0.00006 0.00006 1.77228 D75 -1.86268 0.00000 0.00000 0.00003 0.00003 -1.86265 D76 -1.77234 0.00000 0.00000 0.00006 0.00006 -1.77228 D77 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D78 2.64818 0.00000 0.00000 0.00007 0.00007 2.64825 D79 1.86262 0.00000 0.00000 0.00003 0.00003 1.86265 D80 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D81 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D82 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D83 -1.20257 0.00000 0.00000 0.00003 0.00003 -1.20254 D84 -2.68733 0.00000 0.00000 -0.00002 -0.00002 -2.68735 D85 0.44408 0.00000 0.00000 0.00000 0.00000 0.44409 D86 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00566 D87 3.12574 0.00000 0.00000 0.00003 0.00003 3.12577 D88 0.67708 0.00000 0.00000 0.00001 0.00001 0.67708 D89 -1.25820 0.00000 0.00000 -0.00002 -0.00002 -1.25822 D90 2.43685 0.00000 0.00000 0.00001 0.00001 2.43687 D91 -1.94913 0.00000 0.00000 -0.00008 -0.00008 -1.94921 D92 1.20262 0.00000 0.00000 -0.00008 -0.00008 1.20254 D93 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D94 -3.12570 0.00000 0.00000 -0.00007 -0.00007 -3.12578 D95 2.68745 0.00000 0.00000 -0.00010 -0.00010 2.68735 D96 -0.44398 0.00000 0.00000 -0.00010 -0.00010 -0.44409 D97 0.00927 0.00000 0.00000 -0.00006 -0.00006 0.00921 D98 -3.12427 0.00000 0.00000 -0.00007 -0.00007 -3.12435 D99 -0.00929 0.00000 0.00000 0.00008 0.00008 -0.00921 D100 3.12427 0.00000 0.00000 0.00008 0.00008 3.12435 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.217470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3931 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1624 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2319 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,18) 2.232 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,21) 1.409 -DE/DX = 0.0 ! ! R25 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R26 R(20,21) 1.409 -DE/DX = 0.0 ! ! R27 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3282 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7315 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2161 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3289 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2155 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7317 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9722 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.9215 -DE/DX = 0.0 ! ! A9 A(1,5,15) 96.7518 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2569 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.0383 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.8368 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9729 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.9196 -DE/DX = 0.0 ! ! A15 A(3,7,17) 96.7521 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2578 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0383 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.8374 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.4568 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.0821 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5586 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4391 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0789 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9448 -DE/DX = 0.0 ! ! A25 A(9,11,16) 99.9419 -DE/DX = 0.0 ! ! A26 A(7,12,9) 113.5609 -DE/DX = 0.0 ! ! A27 A(7,12,13) 110.0833 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.4555 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9446 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0778 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.438 -DE/DX = 0.0 ! ! A32 A(12,13,18) 99.9364 -DE/DX = 0.0 ! ! A33 A(5,15,16) 88.6218 -DE/DX = 0.0 ! ! A34 A(5,15,17) 107.5775 -DE/DX = 0.0 ! ! A35 A(5,15,19) 100.0216 -DE/DX = 0.0 ! ! A36 A(16,15,17) 126.1478 -DE/DX = 0.0 ! ! A37 A(16,15,19) 120.5093 -DE/DX = 0.0 ! ! A38 A(17,15,19) 106.9986 -DE/DX = 0.0 ! ! A39 A(11,16,15) 104.5924 -DE/DX = 0.0 ! ! A40 A(7,17,15) 107.5766 -DE/DX = 0.0 ! ! A41 A(7,17,18) 88.6186 -DE/DX = 0.0 ! ! A42 A(7,17,20) 100.0228 -DE/DX = 0.0 ! ! A43 A(15,17,18) 126.149 -DE/DX = 0.0 ! ! A44 A(15,17,20) 106.9982 -DE/DX = 0.0 ! ! A45 A(18,17,20) 120.5101 -DE/DX = 0.0 ! ! A46 A(13,18,17) 104.5964 -DE/DX = 0.0 ! ! A47 A(15,19,21) 109.0179 -DE/DX = 0.0 ! ! A48 A(15,19,23) 134.7615 -DE/DX = 0.0 ! ! A49 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A50 A(17,20,21) 109.0181 -DE/DX = 0.0 ! ! A51 A(17,20,22) 134.761 -DE/DX = 0.0 ! ! A52 A(21,20,22) 116.2187 -DE/DX = 0.0 ! ! A53 A(19,21,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0013 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3231 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3235 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0551 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -156.038 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 104.4008 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2264 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 33.6805 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -65.8807 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2279 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.6797 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.8819 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0559 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.0364 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -104.402 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 88.5127 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -155.967 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.2128 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.4028 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 46.1176 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.8718 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.8358 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.3155 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 68.4387 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -174.7882 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.5269 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -54.0283 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.1348 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.1803 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 67.625 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.2738 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.411 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -174.9663 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.217 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 155.9734 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -88.5076 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8683 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.1119 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.4071 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.4349 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.3216 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 170.8405 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -57.5251 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 174.7902 -DE/DX = 0.0 ! ! D46 D(3,7,17,20) 54.03 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.1793 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.136 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -67.6242 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.4111 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.2737 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 174.9662 -DE/DX = 0.0 ! ! D53 D(5,9,11,16) 33.8007 -DE/DX = 0.0 ! ! D54 D(10,9,11,16) 149.9614 -DE/DX = 0.0 ! ! D55 D(12,9,11,16) -92.0292 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) -0.0032 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.8352 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 119.8037 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -119.8112 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3569 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0042 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.8257 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0063 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3673 -DE/DX = 0.0 ! ! D65 D(9,11,16,15) 20.1336 -DE/DX = 0.0 ! ! D66 D(7,12,13,18) -33.8045 -DE/DX = 0.0 ! ! D67 D(9,12,13,18) 92.0289 -DE/DX = 0.0 ! ! D68 D(14,12,13,18) -149.9637 -DE/DX = 0.0 ! ! D69 D(12,13,18,17) -20.1309 -DE/DX = 0.0 ! ! D70 D(5,15,16,11) -38.7942 -DE/DX = 0.0 ! ! D71 D(17,15,16,11) 72.0925 -DE/DX = 0.0 ! ! D72 D(19,15,16,11) -139.6225 -DE/DX = 0.0 ! ! D73 D(5,15,17,7) -0.0012 -DE/DX = 0.0 ! ! D74 D(5,15,17,18) 101.541 -DE/DX = 0.0 ! ! D75 D(5,15,17,20) -106.7237 -DE/DX = 0.0 ! ! D76 D(16,15,17,7) -101.5478 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) -0.0056 -DE/DX = 0.0 ! ! D78 D(16,15,17,20) 151.7297 -DE/DX = 0.0 ! ! D79 D(19,15,17,7) 106.7205 -DE/DX = 0.0 ! ! D80 D(19,15,17,18) -151.7373 -DE/DX = 0.0 ! ! D81 D(19,15,17,20) -0.002 -DE/DX = 0.0 ! ! D82 D(5,15,19,21) 111.681 -DE/DX = 0.0 ! ! D83 D(5,15,19,23) -68.902 -DE/DX = 0.0 ! ! D84 D(16,15,19,21) -153.9728 -DE/DX = 0.0 ! ! D85 D(16,15,19,23) 25.4442 -DE/DX = 0.0 ! ! D86 D(17,15,19,21) -0.3251 -DE/DX = 0.0 ! ! D87 D(17,15,19,23) 179.0918 -DE/DX = 0.0 ! ! D88 D(7,17,18,13) 38.7936 -DE/DX = 0.0 ! ! D89 D(15,17,18,13) -72.0898 -DE/DX = 0.0 ! ! D90 D(20,17,18,13) 139.6214 -DE/DX = 0.0 ! ! D91 D(7,17,20,21) -111.6771 -DE/DX = 0.0 ! ! D92 D(7,17,20,22) 68.9049 -DE/DX = 0.0 ! ! D93 D(15,17,20,21) 0.3285 -DE/DX = 0.0 ! ! D94 D(15,17,20,22) -179.0895 -DE/DX = 0.0 ! ! D95 D(18,17,20,21) 153.9797 -DE/DX = 0.0 ! ! D96 D(18,17,20,22) -25.4383 -DE/DX = 0.0 ! ! D97 D(15,19,21,20) 0.5309 -DE/DX = 0.0 ! ! D98 D(23,19,21,20) -179.0077 -DE/DX = 0.0 ! ! D99 D(17,20,21,19) -0.5321 -DE/DX = 0.0 ! ! D100 D(22,20,21,19) 179.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846156 -0.698651 1.436040 2 1 0 0.349076 -1.254463 2.245594 3 6 0 0.846101 0.698599 1.436084 4 1 0 0.349001 1.254332 2.245677 5 6 0 1.303502 -1.357231 0.296870 6 1 0 1.153439 -2.444248 0.191597 7 6 0 1.303419 1.357278 0.296952 8 1 0 1.153306 2.444294 0.191734 9 6 0 2.401749 -0.761421 -0.515859 10 1 0 3.376340 -1.129520 -0.088293 11 1 0 2.352527 -1.144240 -1.569840 12 6 0 2.401721 0.761543 -0.515773 13 1 0 2.352600 1.144475 -1.569718 14 1 0 3.376276 1.129610 -0.088090 15 6 0 -0.277305 -0.704225 -1.026186 16 1 0 0.142217 -1.348889 -1.802654 17 6 0 -0.277339 0.704266 -1.026165 18 1 0 0.142221 1.348992 -1.802560 19 6 0 -1.466944 -1.139640 -0.243248 20 6 0 -1.467031 1.139592 -0.243252 21 8 0 -2.154876 -0.000047 0.218549 22 8 0 -1.949594 2.219532 0.057826 23 8 0 -1.949428 -2.219610 0.057846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397250 2.171818 0.000000 4 H 2.171824 2.508795 1.100631 0.000000 5 C 1.393055 2.172330 2.394465 3.395465 0.000000 6 H 2.165680 2.506290 3.394214 4.306490 1.102364 7 C 2.394463 3.395463 1.393061 2.172335 2.714509 8 H 3.394222 4.306499 2.165695 2.506312 3.805943 9 C 2.496742 3.475943 2.891674 3.987871 1.490525 10 H 2.985142 3.824522 3.473882 4.504991 2.120580 11 H 3.391610 4.310859 3.834182 4.932082 2.151842 12 C 2.891630 3.987829 2.496730 3.475932 2.521047 13 H 3.834197 4.932101 3.391635 4.310883 3.292915 14 H 3.473761 4.504867 2.985073 3.824450 3.260209 15 C 2.706428 3.376338 3.048398 3.864362 2.162370 16 H 3.377496 4.054629 3.895778 4.817520 2.399303 17 C 3.048421 3.864379 2.706440 3.376363 2.915347 18 H 3.895754 4.817501 3.377465 4.054620 3.616604 19 C 2.892216 3.083091 3.398449 3.901731 2.830979 20 C 3.398528 3.901807 2.892270 3.083165 3.768516 21 O 3.313084 3.457202 3.313059 3.457183 3.715974 22 O 4.269834 4.705194 3.468248 3.316902 4.840765 23 O 3.468144 3.316756 4.269715 4.705067 3.373779 6 7 8 9 10 6 H 0.000000 7 C 3.805942 0.000000 8 H 4.888542 1.102365 0.000000 9 C 2.211488 2.521086 3.512251 0.000000 10 H 2.597718 3.260304 4.218109 1.126116 0.000000 11 H 2.496096 3.292891 4.173590 1.122430 1.800942 12 C 3.512218 1.490533 2.211506 1.522964 2.169963 13 H 4.173626 2.151865 2.496107 2.178411 2.900641 14 H 4.218020 2.120572 2.597747 2.169951 2.259130 15 C 2.560801 2.915335 3.666490 2.727826 3.796003 16 H 2.489863 3.616639 4.403194 2.665792 3.666975 17 C 3.666498 2.162373 2.560805 3.096153 4.194251 18 H 4.403169 2.399250 2.489817 3.348867 4.420550 19 C 2.959307 3.768465 4.460886 3.896685 4.845773 20 C 4.460927 2.831007 2.959329 4.319216 5.350806 21 O 4.113368 3.715950 4.113343 4.677807 5.653690 22 O 5.603352 3.373834 3.113910 5.305599 6.293097 23 O 3.113862 4.840693 5.603292 4.624737 5.438148 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.288715 1.122430 0.000000 14 H 2.900696 1.126119 1.800932 0.000000 15 C 2.721248 3.096155 3.260294 4.194238 0.000000 16 H 2.231939 3.348932 3.340197 4.420614 1.092929 17 C 3.260177 2.727846 2.721362 3.796025 1.408491 18 H 3.340032 2.665756 2.231999 3.666967 2.234829 19 C 4.043294 4.319182 4.643880 5.350734 1.489234 20 C 4.643786 3.896721 4.043404 4.845802 2.329827 21 O 4.982388 4.677801 4.982486 5.653653 2.360192 22 O 5.698465 4.624791 4.723719 5.438209 3.538359 23 O 4.723621 5.305545 5.698550 6.292988 2.503500 16 17 18 19 20 16 H 0.000000 17 C 2.234817 0.000000 18 H 2.697881 1.092928 0.000000 19 C 2.250540 2.329830 3.348754 0.000000 20 C 3.348724 1.489238 2.250551 2.279232 0.000000 21 O 3.343841 2.360194 3.343866 1.408964 1.408960 22 O 4.535492 2.503498 2.931649 3.406998 1.220568 23 O 2.931654 3.538363 4.535529 1.220567 3.406994 21 22 23 21 O 0.000000 22 O 2.234839 0.000000 23 O 2.234837 4.439142 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 -0.846156 0.698651 1.436040 2 1 0 -0.349076 1.254463 2.245594 3 6 0 -0.846101 -0.698599 1.436084 4 1 0 -0.349001 -1.254332 2.245677 5 6 0 -1.303502 1.357231 0.296870 6 1 0 -1.153439 2.444248 0.191597 7 6 0 -1.303419 -1.357278 0.296952 8 1 0 -1.153306 -2.444294 0.191734 9 6 0 -2.401749 0.761421 -0.515859 10 1 0 -3.376340 1.129520 -0.088293 11 1 0 -2.352527 1.144240 -1.569840 12 6 0 -2.401721 -0.761543 -0.515773 13 1 0 -2.352600 -1.144475 -1.569718 14 1 0 -3.376276 -1.129610 -0.088090 15 6 0 0.277305 0.704225 -1.026186 16 1 0 -0.142217 1.348889 -1.802654 17 6 0 0.277339 -0.704266 -1.026165 18 1 0 -0.142221 -1.348992 -1.802560 19 6 0 1.466944 1.139640 -0.243248 20 6 0 1.467031 -1.139592 -0.243252 21 8 0 2.154876 0.000047 0.218549 22 8 0 1.949594 -2.219532 0.057826 23 8 0 1.949428 2.219610 0.057846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577985 0.8580909 0.6509502 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RAM1|ZDO|C10H10O3|XJ1213|02-Mar-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,0.846156,-0.698651,1.43604|H,0.349076,-1.254463,2.2455 94|C,0.846101,0.698599,1.436084|H,0.349001,1.254332,2.245677|C,1.30350 2,-1.357231,0.29687|H,1.153439,-2.444248,0.191597|C,1.303419,1.357278, 0.296952|H,1.153306,2.444294,0.191734|C,2.401749,-0.761421,-0.515859|H ,3.37634,-1.12952,-0.088293|H,2.352527,-1.14424,-1.56984|C,2.401721,0. 761543,-0.515773|H,2.3526,1.144475,-1.569718|H,3.376276,1.12961,-0.088 09|C,-0.277305,-0.704225,-1.026186|H,0.142217,-1.348889,-1.802654|C,-0 .277339,0.704266,-1.026165|H,0.142221,1.348992,-1.80256|C,-1.466944,-1 .13964,-0.243248|C,-1.467031,1.139592,-0.243252|O,-2.154876,-0.000047, 0.218549|O,-1.949594,2.219532,0.057826|O,-1.949428,-2.21961,0.057846|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=5.626e-009|RMSF= 3.418e-006|Dipole=2.30438,0.0000567,-0.7584283|Polar=0.,0.,0.,0.,0.,0. |PG=C01 [X(C10H10O3)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 16:54:13 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\endo_da_am1_hhh.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.846156,-0.698651,1.43604 H,0,0.349076,-1.254463,2.245594 C,0,0.846101,0.698599,1.436084 H,0,0.349001,1.254332,2.245677 C,0,1.303502,-1.357231,0.29687 H,0,1.153439,-2.444248,0.191597 C,0,1.303419,1.357278,0.296952 H,0,1.153306,2.444294,0.191734 C,0,2.401749,-0.761421,-0.515859 H,0,3.37634,-1.12952,-0.088293 H,0,2.352527,-1.14424,-1.56984 C,0,2.401721,0.761543,-0.515773 H,0,2.3526,1.144475,-1.569718 H,0,3.376276,1.12961,-0.08809 C,0,-0.277305,-0.704225,-1.026186 H,0,0.142217,-1.348889,-1.802654 C,0,-0.277339,0.704266,-1.026165 H,0,0.142221,1.348992,-1.80256 C,0,-1.466944,-1.13964,-0.243248 C,0,-1.467031,1.139592,-0.243252 O,0,-2.154876,-0.000047,0.218549 O,0,-1.949594,2.219532,0.057826 O,0,-1.949428,-2.21961,0.057846 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2319 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.232 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3282 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7315 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.2161 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3289 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.2155 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7317 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9722 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.9215 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 96.7518 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.2569 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.0383 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 94.8368 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9729 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.9196 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 96.7521 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.2578 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0383 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 94.8374 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.4568 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.0821 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5586 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4391 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0789 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9448 calculate D2E/DX2 analytically ! ! A25 A(9,11,16) 99.9419 calculate D2E/DX2 analytically ! ! A26 A(7,12,9) 113.5609 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 110.0833 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 107.4555 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9446 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0778 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.438 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 99.9364 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 88.6218 calculate D2E/DX2 analytically ! ! A34 A(5,15,17) 107.5775 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 100.0216 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.1478 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 120.5093 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 106.9986 calculate D2E/DX2 analytically ! ! A39 A(11,16,15) 104.5924 calculate D2E/DX2 analytically ! ! A40 A(7,17,15) 107.5766 calculate D2E/DX2 analytically ! ! A41 A(7,17,18) 88.6186 calculate D2E/DX2 analytically ! ! A42 A(7,17,20) 100.0228 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 126.149 calculate D2E/DX2 analytically ! ! A44 A(15,17,20) 106.9982 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 120.5101 calculate D2E/DX2 analytically ! ! A46 A(13,18,17) 104.5964 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 109.0179 calculate D2E/DX2 analytically ! ! A48 A(15,19,23) 134.7615 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 116.2183 calculate D2E/DX2 analytically ! ! A50 A(17,20,21) 109.0181 calculate D2E/DX2 analytically ! ! A51 A(17,20,22) 134.761 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 116.2187 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 107.9643 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3231 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3235 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.0551 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -156.038 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 104.4008 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.2264 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 33.6805 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -65.8807 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.2279 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -33.6797 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.8819 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.0559 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 156.0364 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -104.402 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 88.5127 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -155.967 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.2128 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.4028 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 46.1176 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.8718 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -170.8358 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -55.3155 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 68.4387 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -174.7882 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.5269 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -54.0283 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -53.1348 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.1803 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 67.625 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 64.2738 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.411 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -174.9663 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.217 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 155.9734 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -88.5076 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.8683 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -46.1119 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.4071 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.4349 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 55.3216 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 170.8405 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -57.5251 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 174.7902 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,20) 54.03 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.1793 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 53.136 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -67.6242 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.4111 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -64.2737 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 174.9662 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,16) 33.8007 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,16) 149.9614 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,16) -92.0292 calculate D2E/DX2 analytically ! ! D56 D(5,9,12,7) -0.0032 calculate D2E/DX2 analytically ! ! D57 D(5,9,12,13) -123.8352 calculate D2E/DX2 analytically ! ! D58 D(5,9,12,14) 119.8037 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,7) -119.8112 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.3569 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0042 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,7) 123.8257 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0063 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.3673 calculate D2E/DX2 analytically ! ! D65 D(9,11,16,15) 20.1336 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,18) -33.8045 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,18) 92.0289 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,18) -149.9637 calculate D2E/DX2 analytically ! ! D69 D(12,13,18,17) -20.1309 calculate D2E/DX2 analytically ! ! D70 D(5,15,16,11) -38.7942 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,11) 72.0925 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,11) -139.6225 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,7) -0.0012 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,18) 101.541 calculate D2E/DX2 analytically ! ! D75 D(5,15,17,20) -106.7237 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,7) -101.5478 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) -0.0056 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,20) 151.7297 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,7) 106.7205 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,18) -151.7373 calculate D2E/DX2 analytically ! ! D81 D(19,15,17,20) -0.002 calculate D2E/DX2 analytically ! ! D82 D(5,15,19,21) 111.681 calculate D2E/DX2 analytically ! ! D83 D(5,15,19,23) -68.902 calculate D2E/DX2 analytically ! ! D84 D(16,15,19,21) -153.9728 calculate D2E/DX2 analytically ! ! D85 D(16,15,19,23) 25.4442 calculate D2E/DX2 analytically ! ! D86 D(17,15,19,21) -0.3251 calculate D2E/DX2 analytically ! ! D87 D(17,15,19,23) 179.0918 calculate D2E/DX2 analytically ! ! D88 D(7,17,18,13) 38.7936 calculate D2E/DX2 analytically ! ! D89 D(15,17,18,13) -72.0898 calculate D2E/DX2 analytically ! ! D90 D(20,17,18,13) 139.6214 calculate D2E/DX2 analytically ! ! D91 D(7,17,20,21) -111.6771 calculate D2E/DX2 analytically ! ! D92 D(7,17,20,22) 68.9049 calculate D2E/DX2 analytically ! ! D93 D(15,17,20,21) 0.3285 calculate D2E/DX2 analytically ! ! D94 D(15,17,20,22) -179.0895 calculate D2E/DX2 analytically ! ! D95 D(18,17,20,21) 153.9797 calculate D2E/DX2 analytically ! ! D96 D(18,17,20,22) -25.4383 calculate D2E/DX2 analytically ! ! D97 D(15,19,21,20) 0.5309 calculate D2E/DX2 analytically ! ! D98 D(23,19,21,20) -179.0077 calculate D2E/DX2 analytically ! ! D99 D(17,20,21,19) -0.5321 calculate D2E/DX2 analytically ! ! D100 D(22,20,21,19) 179.0072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846156 -0.698651 1.436040 2 1 0 0.349076 -1.254463 2.245594 3 6 0 0.846101 0.698599 1.436084 4 1 0 0.349001 1.254332 2.245677 5 6 0 1.303502 -1.357231 0.296870 6 1 0 1.153439 -2.444248 0.191597 7 6 0 1.303419 1.357278 0.296952 8 1 0 1.153306 2.444294 0.191734 9 6 0 2.401749 -0.761421 -0.515859 10 1 0 3.376340 -1.129520 -0.088293 11 1 0 2.352527 -1.144240 -1.569840 12 6 0 2.401721 0.761543 -0.515773 13 1 0 2.352600 1.144475 -1.569718 14 1 0 3.376276 1.129610 -0.088090 15 6 0 -0.277305 -0.704225 -1.026186 16 1 0 0.142217 -1.348889 -1.802654 17 6 0 -0.277339 0.704266 -1.026165 18 1 0 0.142221 1.348992 -1.802560 19 6 0 -1.466944 -1.139640 -0.243248 20 6 0 -1.467031 1.139592 -0.243252 21 8 0 -2.154876 -0.000047 0.218549 22 8 0 -1.949594 2.219532 0.057826 23 8 0 -1.949428 -2.219610 0.057846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397250 2.171818 0.000000 4 H 2.171824 2.508795 1.100631 0.000000 5 C 1.393055 2.172330 2.394465 3.395465 0.000000 6 H 2.165680 2.506290 3.394214 4.306490 1.102364 7 C 2.394463 3.395463 1.393061 2.172335 2.714509 8 H 3.394222 4.306499 2.165695 2.506312 3.805943 9 C 2.496742 3.475943 2.891674 3.987871 1.490525 10 H 2.985142 3.824522 3.473882 4.504991 2.120580 11 H 3.391610 4.310859 3.834182 4.932082 2.151842 12 C 2.891630 3.987829 2.496730 3.475932 2.521047 13 H 3.834197 4.932101 3.391635 4.310883 3.292915 14 H 3.473761 4.504867 2.985073 3.824450 3.260209 15 C 2.706428 3.376338 3.048398 3.864362 2.162370 16 H 3.377496 4.054629 3.895778 4.817520 2.399303 17 C 3.048421 3.864379 2.706440 3.376363 2.915347 18 H 3.895754 4.817501 3.377465 4.054620 3.616604 19 C 2.892216 3.083091 3.398449 3.901731 2.830979 20 C 3.398528 3.901807 2.892270 3.083165 3.768516 21 O 3.313084 3.457202 3.313059 3.457183 3.715974 22 O 4.269834 4.705194 3.468248 3.316902 4.840765 23 O 3.468144 3.316756 4.269715 4.705067 3.373779 6 7 8 9 10 6 H 0.000000 7 C 3.805942 0.000000 8 H 4.888542 1.102365 0.000000 9 C 2.211488 2.521086 3.512251 0.000000 10 H 2.597718 3.260304 4.218109 1.126116 0.000000 11 H 2.496096 3.292891 4.173590 1.122430 1.800942 12 C 3.512218 1.490533 2.211506 1.522964 2.169963 13 H 4.173626 2.151865 2.496107 2.178411 2.900641 14 H 4.218020 2.120572 2.597747 2.169951 2.259130 15 C 2.560801 2.915335 3.666490 2.727826 3.796003 16 H 2.489863 3.616639 4.403194 2.665792 3.666975 17 C 3.666498 2.162373 2.560805 3.096153 4.194251 18 H 4.403169 2.399250 2.489817 3.348867 4.420550 19 C 2.959307 3.768465 4.460886 3.896685 4.845773 20 C 4.460927 2.831007 2.959329 4.319216 5.350806 21 O 4.113368 3.715950 4.113343 4.677807 5.653690 22 O 5.603352 3.373834 3.113910 5.305599 6.293097 23 O 3.113862 4.840693 5.603292 4.624737 5.438148 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.288715 1.122430 0.000000 14 H 2.900696 1.126119 1.800932 0.000000 15 C 2.721248 3.096155 3.260294 4.194238 0.000000 16 H 2.231939 3.348932 3.340197 4.420614 1.092929 17 C 3.260177 2.727846 2.721362 3.796025 1.408491 18 H 3.340032 2.665756 2.231999 3.666967 2.234829 19 C 4.043294 4.319182 4.643880 5.350734 1.489234 20 C 4.643786 3.896721 4.043404 4.845802 2.329827 21 O 4.982388 4.677801 4.982486 5.653653 2.360192 22 O 5.698465 4.624791 4.723719 5.438209 3.538359 23 O 4.723621 5.305545 5.698550 6.292988 2.503500 16 17 18 19 20 16 H 0.000000 17 C 2.234817 0.000000 18 H 2.697881 1.092928 0.000000 19 C 2.250540 2.329830 3.348754 0.000000 20 C 3.348724 1.489238 2.250551 2.279232 0.000000 21 O 3.343841 2.360194 3.343866 1.408964 1.408960 22 O 4.535492 2.503498 2.931649 3.406998 1.220568 23 O 2.931654 3.538363 4.535529 1.220567 3.406994 21 22 23 21 O 0.000000 22 O 2.234839 0.000000 23 O 2.234837 4.439142 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 -0.846156 0.698651 1.436040 2 1 0 -0.349076 1.254463 2.245594 3 6 0 -0.846101 -0.698599 1.436084 4 1 0 -0.349001 -1.254332 2.245677 5 6 0 -1.303502 1.357231 0.296870 6 1 0 -1.153439 2.444248 0.191597 7 6 0 -1.303419 -1.357278 0.296952 8 1 0 -1.153306 -2.444294 0.191734 9 6 0 -2.401749 0.761421 -0.515859 10 1 0 -3.376340 1.129520 -0.088293 11 1 0 -2.352527 1.144240 -1.569840 12 6 0 -2.401721 -0.761543 -0.515773 13 1 0 -2.352600 -1.144475 -1.569718 14 1 0 -3.376276 -1.129610 -0.088090 15 6 0 0.277305 0.704225 -1.026186 16 1 0 -0.142217 1.348889 -1.802654 17 6 0 0.277339 -0.704266 -1.026165 18 1 0 -0.142221 -1.348992 -1.802560 19 6 0 1.466944 1.139640 -0.243248 20 6 0 1.467031 -1.139592 -0.243252 21 8 0 2.154876 0.000047 0.218549 22 8 0 1.949594 -2.219532 0.057826 23 8 0 1.949428 2.219610 0.057846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577985 0.8580909 0.6509502 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 468.6216648448 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\endo_da_am1_hhh.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) = -0.515048012705E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-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=7.51D-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 0.17501 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 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 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 4.083418 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861279 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900620 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826734 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678884 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678885 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 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 -0.150353 2 H 0.152715 3 C -0.150354 4 H 0.152715 5 C -0.083418 6 H 0.138721 7 C -0.083420 8 H 0.138725 9 C -0.140037 10 H 0.099380 11 H 0.090103 12 C -0.140042 13 H 0.090103 14 H 0.099376 15 C -0.206893 16 H 0.173266 17 C -0.206893 18 H 0.173268 19 C 0.321116 20 C 0.321115 21 O -0.258664 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 0.002361 3 C 0.002361 5 C 0.055303 7 C 0.055304 9 C 0.049446 12 C 0.049438 15 C -0.033626 17 C -0.033625 19 C 0.321116 20 C 0.321115 21 O -0.258664 22 O -0.265266 23 O -0.265264 APT charges: 1 1 C -0.188994 2 H 0.147451 3 C -0.188988 4 H 0.147451 5 C -0.066507 6 H 0.098167 7 C -0.066502 8 H 0.098170 9 C -0.041899 10 H 0.050502 11 H 0.036083 12 C -0.041906 13 H 0.036085 14 H 0.050497 15 C -0.150692 16 H 0.116791 17 C -0.150709 18 H 0.116794 19 C 1.115000 20 C 1.115017 21 O -0.809754 22 O -0.711035 23 O -0.711025 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041544 3 C -0.041538 5 C 0.031660 7 C 0.031669 9 C 0.044686 12 C 0.044676 15 C -0.033901 17 C -0.033914 19 C 1.115000 20 C 1.115017 21 O -0.809754 22 O -0.711035 23 O -0.711025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= -0.0001 Z= -1.9277 Tot= 6.1662 N-N= 4.686216648448D+02 E-N=-8.394467748659D+02 KE=-4.711704247360D+01 Exact polarizability: 98.590 -0.002 121.594 -0.851 0.000 82.628 Approx polarizability: 66.326 -0.002 116.028 -0.817 0.000 72.226 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 --- -806.4321 -1.3270 -0.9578 -0.2770 -0.0104 0.6159 Low frequencies --- 1.7566 62.4415 111.7422 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5137860 23.5700842 8.9853098 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 -- -806.4321 62.4415 111.7422 Red. masses -- 6.7020 4.3328 6.8013 Frc consts -- 2.5680 0.0100 0.0500 IR Inten -- 71.5602 1.5331 3.4385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 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 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 6 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 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 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 11 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 12 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 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 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 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 -- 113.6079 166.3818 188.0429 Red. masses -- 7.1832 15.5200 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9926 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 2 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 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 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 6 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 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 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 12 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 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 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 16 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 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 -- 221.7802 241.4415 340.3412 Red. masses -- 4.0734 3.2215 3.0428 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6950 0.6167 0.4188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 2 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 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 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 6 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 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 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 11 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 12 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 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 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 16 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 20 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 21 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 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 -- 392.2900 447.5195 492.3867 Red. masses -- 10.8456 7.7057 2.1132 Frc consts -- 0.9834 0.9093 0.3019 IR Inten -- 18.4985 0.2210 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 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 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 6 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 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 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 11 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 12 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 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 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 16 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 17 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 18 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 19 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 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 -- 549.6563 583.2022 600.5859 Red. masses -- 6.4140 5.5390 5.4332 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8662 0.8280 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 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 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 6 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 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 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 11 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 12 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 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 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 16 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 17 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 18 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 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 698.3414 732.3201 Red. masses -- 7.2714 12.1319 5.9006 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6267 1.3995 5.9360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 2 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 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 -0.03 0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 6 1 -0.21 0.15 0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 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 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 11 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 12 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 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 -0.05 0.03 0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 16 1 -0.31 -0.09 0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 17 6 -0.05 -0.03 0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 1 -0.31 0.09 0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 19 6 0.26 0.04 -0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 21 8 -0.13 0.00 0.18 0.33 0.00 0.26 0.00 0.02 0.00 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 -- 773.3452 800.3260 801.8295 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2955 0.9444 62.5399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 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 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 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 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 11 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 12 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 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 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 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 -- 879.6796 895.8327 974.0047 Red. masses -- 1.5251 1.1396 1.5954 Frc consts -- 0.6954 0.5388 0.8917 IR Inten -- 1.6589 15.7526 0.1905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 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 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 6 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 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 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 11 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 12 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 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 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 16 1 0.02 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 18 1 -0.01 0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 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 -- 980.7593 982.9058 995.1566 Red. masses -- 1.3121 1.4264 1.9000 Frc consts -- 0.7436 0.8119 1.1086 IR Inten -- 1.7844 6.1706 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 2 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 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 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 5 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 6 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 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 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 11 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 12 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 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 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 16 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 18 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 19 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 -- 1058.7403 1060.3983 1071.3674 Red. masses -- 2.1778 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7675 2.3219 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 2 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 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 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 6 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 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 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 11 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 12 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 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 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 16 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 18 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 19 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 20 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 21 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 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 -- 1094.0571 1099.5367 1099.7038 Red. masses -- 1.6007 2.3283 1.7799 Frc consts -- 1.1289 1.6585 1.2682 IR Inten -- 5.1867 7.7829 13.9623 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 0.01 0.00 -0.05 2 1 -0.02 0.03 -0.01 0.00 -0.01 0.00 -0.14 0.34 -0.19 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 0.02 0.01 0.14 0.34 0.19 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 6 1 0.03 -0.03 -0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 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 0.00 0.10 0.01 0.02 10 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 0.23 0.18 0.22 11 1 0.06 0.05 0.05 0.01 0.03 0.01 0.08 0.25 0.10 12 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 -0.10 0.01 -0.02 13 1 0.06 -0.05 0.05 0.01 -0.03 0.00 -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 -0.11 0.03 -0.06 0.12 0.01 0.10 -0.04 0.02 0.01 16 1 0.27 0.55 0.16 0.43 0.42 0.28 0.01 -0.12 -0.14 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 18 1 0.27 -0.55 0.16 0.43 -0.42 0.28 -0.02 -0.12 0.14 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 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 -- 1165.4615 1170.7364 1182.0119 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6761 1.5637 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 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 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 6 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 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 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 11 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 12 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 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 -- 1201.5366 1204.0995 1208.9217 Red. masses -- 1.4138 1.1495 3.0679 Frc consts -- 1.2025 0.9819 2.6418 IR Inten -- 1.1212 33.1020 234.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 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 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 6 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 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 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 11 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 12 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 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 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 16 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 17 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 18 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 19 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 20 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 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 -- 1240.4235 1306.5362 1335.6753 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6943 10.9625 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 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 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 6 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 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 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 11 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 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 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 16 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 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 -- 1391.4345 1391.4801 1403.8582 Red. masses -- 1.1131 8.0487 1.4325 Frc consts -- 1.2697 9.1818 1.6634 IR Inten -- 2.6367 207.6233 10.5586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 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 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 6 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 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 0.01 0.01 -0.08 -0.08 -0.05 10 1 -0.07 0.25 -0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 11 1 -0.44 0.24 0.08 -0.15 0.06 0.02 0.48 -0.12 -0.03 12 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 13 1 0.44 0.24 -0.08 -0.16 -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 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 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 -- 1408.2431 1441.4072 1480.0313 Red. masses -- 2.1036 2.3167 5.6587 Frc consts -- 2.4580 2.8359 7.3032 IR Inten -- 1.5158 3.1193 98.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 2 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 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 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 6 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 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 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 11 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 12 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 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 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 16 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9432 1672.4725 1695.3631 Red. masses -- 4.5389 9.5411 8.4342 Frc consts -- 6.3830 15.7241 14.2831 IR Inten -- 2.8018 13.5473 18.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 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 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 6 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 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 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 11 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 12 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 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 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 16 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 17 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 18 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 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 -- 2099.3511 2175.7812 2985.5514 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7043 IR Inten -- 616.7986 199.8147 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 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 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 -0.02 0.07 -0.03 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 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 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 -- 3008.0694 3078.3845 3079.2739 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2904 6.3387 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 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 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 0.00 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 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 11 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.54 12 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4700 3165.4371 3179.5094 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6647 10.5070 46.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 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 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 6 1 0.09 0.67 -0.07 0.09 0.67 -0.07 0.02 0.16 -0.02 7 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 8 1 -0.10 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 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 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8793 3220.1818 3226.9921 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8626 52.8103 86.2506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 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 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 0.27 0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.841262103.205102772.47221 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 485714.3 (Joules/Mol) 116.08851 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.77 163.46 239.39 270.55 (Kelvin) 319.09 347.38 489.67 564.42 643.88 708.43 790.83 839.10 864.11 975.28 1004.76 1053.64 1112.67 1151.49 1153.65 1265.66 1288.90 1401.37 1411.09 1414.18 1431.81 1523.29 1525.67 1541.46 1574.10 1581.99 1582.23 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.81 1921.74 2001.96 2002.03 2019.84 2026.15 2073.86 2129.43 2222.83 2406.31 2439.25 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.96 4554.35 4574.60 4589.52 4633.12 4642.92 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= 0.144627 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 0.340053D-68 -68.468454 -157.654441 Total V=0 0.421613D+17 16.624914 38.280278 Vib (Bot) 0.351648D-82 -82.453892 -189.857103 Vib (Bot) 1 0.330618D+01 0.519327 1.195794 Vib (Bot) 2 0.183221D+01 0.262976 0.605524 Vib (Bot) 3 0.180139D+01 0.255608 0.588559 Vib (Bot) 4 0.121264D+01 0.083733 0.192802 Vib (Bot) 5 0.106509D+01 0.027385 0.063057 Vib (Bot) 6 0.891223D+00 -0.050014 -0.115160 Vib (Bot) 7 0.811591D+00 -0.090663 -0.208759 Vib (Bot) 8 0.545467D+00 -0.263231 -0.606113 Vib (Bot) 9 0.456898D+00 -0.340181 -0.783296 Vib (Bot) 10 0.383966D+00 -0.415708 -0.957203 Vib (Bot) 11 0.336037D+00 -0.473612 -1.090533 Vib (Bot) 12 0.285604D+00 -0.544235 -1.253147 Vib (Bot) 13 0.260447D+00 -0.584281 -1.345356 Vib (Bot) 14 0.248474D+00 -0.604720 -1.392418 Vib (V=0) 0.435989D+03 2.639475 6.077616 Vib (V=0) 1 0.384378D+01 0.584758 1.346455 Vib (V=0) 2 0.239921D+01 0.380068 0.875140 Vib (V=0) 3 0.236949D+01 0.374656 0.862676 Vib (V=0) 4 0.181168D+01 0.258081 0.594254 Vib (V=0) 5 0.167661D+01 0.224432 0.516774 Vib (V=0) 6 0.152190D+01 0.182386 0.419959 Vib (V=0) 7 0.145325D+01 0.162339 0.373800 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070893 0.163236 Vib (V=0) 10 0.113042D+01 0.053240 0.122589 Vib (V=0) 11 0.110243D+01 0.042351 0.097516 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015123 13.850332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006195 0.000014856 0.000000693 2 1 0.000002027 0.000000789 -0.000000298 3 6 0.000000066 -0.000010219 -0.000005005 4 1 0.000000585 -0.000000935 -0.000000165 5 6 -0.000003005 -0.000004112 0.000001571 6 1 -0.000000619 -0.000001697 -0.000000162 7 6 -0.000000963 -0.000006451 0.000003772 8 1 0.000000061 -0.000000278 -0.000000226 9 6 -0.000001760 0.000003095 -0.000002490 10 1 0.000000019 0.000000459 0.000000014 11 1 0.000001160 0.000000036 -0.000000412 12 6 0.000004694 0.000004864 -0.000002758 13 1 -0.000001951 -0.000000008 0.000000489 14 1 -0.000000336 0.000000185 0.000000249 15 6 -0.000000456 -0.000002956 0.000004886 16 1 0.000000850 -0.000000862 0.000000178 17 6 -0.000001088 0.000002857 0.000008429 18 1 -0.000002300 -0.000000511 -0.000002416 19 6 0.000001675 0.000004718 -0.000003662 20 6 0.000007371 -0.000001790 -0.000001774 21 8 0.000000532 -0.000000818 -0.000003467 22 8 -0.000000385 0.000000252 0.000001044 23 8 0.000000016 -0.000001472 0.000001511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014856 RMS 0.000003417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011484 RMS 0.000001459 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 --- -0.06201 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 0.08529 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 0.32781 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39809 0.41076 0.49395 0.53192 0.59889 Eigenvalues --- 0.66825 1.17462 1.18319 Eigenvectors required to have negative eigenvalues: R8 R11 R20 R2 R5 1 0.54645 0.54644 -0.13872 0.12429 -0.12309 R3 D78 D80 D9 D12 1 -0.12309 0.12206 -0.12206 -0.11805 0.11804 Angle between quadratic step and forces= 75.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003400 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 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64042 -0.00001 0.00000 -0.00002 -0.00002 2.64040 R3 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63250 0.00000 0.00000 -0.00002 -0.00002 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R8 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 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 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87798 0.00000 0.00000 0.00000 0.00000 2.87799 R15 4.21775 0.00000 0.00000 0.00000 0.00000 4.21775 R16 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R18 4.21787 0.00000 0.00000 -0.00012 -0.00012 4.21775 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R21 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R22 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R23 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R24 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 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 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A5 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A6 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A8 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A9 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A10 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A11 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A12 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09299 0.00000 0.00000 0.00003 0.00003 2.09302 A15 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A16 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A17 1.71109 0.00000 0.00000 0.00001 0.00001 1.71110 A18 1.65522 0.00000 0.00000 -0.00002 -0.00002 1.65520 A19 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A20 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A21 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A22 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A23 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.74432 0.00000 0.00000 -0.00003 -0.00003 1.74428 A26 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A27 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92130 A28 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A29 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A31 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A32 1.74422 0.00000 0.00000 0.00007 0.00007 1.74428 A33 1.54674 0.00000 0.00000 -0.00003 -0.00003 1.54671 A34 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A35 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A36 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A37 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A38 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A39 1.82548 0.00000 0.00000 0.00004 0.00004 1.82552 A40 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A41 1.54669 0.00000 0.00000 0.00003 0.00003 1.54671 A42 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A43 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A44 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A45 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A46 1.82555 0.00000 0.00000 -0.00003 -0.00003 1.82552 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A51 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A52 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A53 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.97270 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D3 2.97271 0.00000 0.00000 0.00003 0.00003 2.97273 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.01842 0.00000 0.00000 0.00003 0.00003 0.01845 D6 -2.72338 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D7 1.82214 0.00000 0.00000 0.00002 0.00002 1.82216 D8 -2.95356 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D9 0.58784 0.00000 0.00000 -0.00006 -0.00006 0.58778 D10 -1.14984 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D11 2.95358 0.00000 0.00000 -0.00001 -0.00001 2.95357 D12 -0.58782 0.00000 0.00000 0.00005 0.00005 -0.58778 D13 1.14986 0.00000 0.00000 0.00001 0.00001 1.14986 D14 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D15 2.72335 0.00000 0.00000 0.00004 0.00004 2.72339 D16 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D17 1.54484 0.00000 0.00000 0.00001 0.00001 1.54484 D18 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D19 -0.56222 0.00000 0.00000 0.00002 0.00002 -0.56220 D20 -1.21131 0.00000 0.00000 -0.00004 -0.00004 -1.21134 D21 0.80490 0.00000 0.00000 -0.00005 -0.00005 0.80486 D22 2.96482 0.00000 0.00000 -0.00003 -0.00003 2.96480 D23 -2.98165 0.00000 0.00000 -0.00004 -0.00004 -2.98168 D24 -0.96544 0.00000 0.00000 -0.00005 -0.00005 -0.96548 D25 1.19448 0.00000 0.00000 -0.00003 -0.00003 1.19446 D26 -3.05063 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D27 1.00403 0.00000 0.00000 -0.00001 -0.00001 1.00402 D28 -0.94297 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D29 -0.92738 0.00000 0.00000 -0.00001 -0.00001 -0.92739 D30 3.12729 0.00000 0.00000 -0.00001 -0.00001 3.12728 D31 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D32 1.12179 0.00000 0.00000 -0.00001 -0.00001 1.12178 D33 -1.10673 0.00000 0.00000 -0.00001 -0.00001 -1.10674 D34 -3.05374 0.00000 0.00000 -0.00001 -0.00001 -3.05374 D35 0.56229 0.00000 0.00000 -0.00009 -0.00009 0.56220 D36 2.72225 0.00000 0.00000 -0.00011 -0.00011 2.72214 D37 -1.54475 0.00000 0.00000 -0.00009 -0.00009 -1.54484 D38 -2.96476 0.00000 0.00000 -0.00003 -0.00003 -2.96480 D39 -0.80480 0.00000 0.00000 -0.00005 -0.00005 -0.80486 D40 1.21138 0.00000 0.00000 -0.00004 -0.00004 1.21134 D41 -1.19441 0.00000 0.00000 -0.00004 -0.00004 -1.19446 D42 0.96554 0.00000 0.00000 -0.00006 -0.00006 0.96548 D43 2.98173 0.00000 0.00000 -0.00005 -0.00005 2.98168 D44 -1.00400 0.00000 0.00000 -0.00002 -0.00002 -1.00402 D45 3.05066 0.00000 0.00000 -0.00002 -0.00002 3.05064 D46 0.94300 0.00000 0.00000 -0.00002 -0.00002 0.94299 D47 -3.12727 0.00000 0.00000 -0.00001 -0.00001 -3.12728 D48 0.92740 0.00000 0.00000 -0.00001 -0.00001 0.92739 D49 -1.18027 0.00000 0.00000 -0.00001 -0.00001 -1.18027 D50 1.10673 0.00000 0.00000 0.00000 0.00000 1.10674 D51 -1.12179 0.00000 0.00000 0.00000 0.00000 -1.12178 D52 3.05374 0.00000 0.00000 0.00001 0.00001 3.05374 D53 0.58993 0.00000 0.00000 0.00004 0.00004 0.58997 D54 2.61732 0.00000 0.00000 0.00003 0.00003 2.61735 D55 -1.60621 0.00000 0.00000 0.00001 0.00001 -1.60620 D56 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D57 -2.16133 0.00000 0.00000 0.00008 0.00008 -2.16125 D58 2.09097 0.00000 0.00000 0.00006 0.00006 2.09103 D59 -2.09110 0.00000 0.00000 0.00007 0.00007 -2.09103 D60 2.03081 0.00000 0.00000 0.00010 0.00010 2.03091 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D62 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D63 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D64 -2.03099 0.00000 0.00000 0.00009 0.00009 -2.03091 D65 0.35140 0.00000 0.00000 -0.00002 -0.00002 0.35138 D66 -0.59000 0.00000 0.00000 0.00003 0.00003 -0.58997 D67 1.60621 0.00000 0.00000 0.00000 0.00000 1.60620 D68 -2.61736 0.00000 0.00000 0.00002 0.00002 -2.61735 D69 -0.35135 0.00000 0.00000 -0.00003 -0.00003 -0.35138 D70 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D71 1.25825 0.00000 0.00000 -0.00003 -0.00003 1.25822 D72 -2.43687 0.00000 0.00000 0.00001 0.00001 -2.43687 D73 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D74 1.77222 0.00000 0.00000 0.00006 0.00006 1.77228 D75 -1.86268 0.00000 0.00000 0.00003 0.00003 -1.86265 D76 -1.77234 0.00000 0.00000 0.00006 0.00006 -1.77228 D77 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D78 2.64818 0.00000 0.00000 0.00007 0.00007 2.64825 D79 1.86262 0.00000 0.00000 0.00003 0.00003 1.86265 D80 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D81 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D82 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D83 -1.20257 0.00000 0.00000 0.00003 0.00003 -1.20254 D84 -2.68733 0.00000 0.00000 -0.00002 -0.00002 -2.68735 D85 0.44408 0.00000 0.00000 0.00000 0.00000 0.44409 D86 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00566 D87 3.12574 0.00000 0.00000 0.00003 0.00003 3.12578 D88 0.67708 0.00000 0.00000 0.00001 0.00001 0.67708 D89 -1.25820 0.00000 0.00000 -0.00002 -0.00002 -1.25822 D90 2.43685 0.00000 0.00000 0.00001 0.00001 2.43687 D91 -1.94913 0.00000 0.00000 -0.00008 -0.00008 -1.94921 D92 1.20262 0.00000 0.00000 -0.00008 -0.00008 1.20254 D93 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D94 -3.12570 0.00000 0.00000 -0.00007 -0.00007 -3.12578 D95 2.68745 0.00000 0.00000 -0.00010 -0.00010 2.68735 D96 -0.44398 0.00000 0.00000 -0.00010 -0.00010 -0.44409 D97 0.00927 0.00000 0.00000 -0.00006 -0.00006 0.00921 D98 -3.12427 0.00000 0.00000 -0.00007 -0.00007 -3.12435 D99 -0.00929 0.00000 0.00000 0.00008 0.00008 -0.00921 D100 3.12427 0.00000 0.00000 0.00008 0.00008 3.12435 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.217502D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3931 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3931 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1624 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2319 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,18) 2.232 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,21) 1.409 -DE/DX = 0.0 ! ! R25 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R26 R(20,21) 1.409 -DE/DX = 0.0 ! ! R27 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3282 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7315 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2161 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3289 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2155 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7317 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9722 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.9215 -DE/DX = 0.0 ! ! A9 A(1,5,15) 96.7518 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2569 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.0383 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.8368 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9729 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.9196 -DE/DX = 0.0 ! ! A15 A(3,7,17) 96.7521 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2578 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0383 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.8374 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.4568 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.0821 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5586 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4391 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0789 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9448 -DE/DX = 0.0 ! ! A25 A(9,11,16) 99.9419 -DE/DX = 0.0 ! ! A26 A(7,12,9) 113.5609 -DE/DX = 0.0 ! ! A27 A(7,12,13) 110.0833 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.4555 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9446 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0778 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.438 -DE/DX = 0.0 ! ! A32 A(12,13,18) 99.9364 -DE/DX = 0.0 ! ! A33 A(5,15,16) 88.6218 -DE/DX = 0.0 ! ! A34 A(5,15,17) 107.5775 -DE/DX = 0.0 ! ! A35 A(5,15,19) 100.0216 -DE/DX = 0.0 ! ! A36 A(16,15,17) 126.1478 -DE/DX = 0.0 ! ! A37 A(16,15,19) 120.5093 -DE/DX = 0.0 ! ! A38 A(17,15,19) 106.9986 -DE/DX = 0.0 ! ! A39 A(11,16,15) 104.5924 -DE/DX = 0.0 ! ! A40 A(7,17,15) 107.5766 -DE/DX = 0.0 ! ! A41 A(7,17,18) 88.6186 -DE/DX = 0.0 ! ! A42 A(7,17,20) 100.0228 -DE/DX = 0.0 ! ! A43 A(15,17,18) 126.149 -DE/DX = 0.0 ! ! A44 A(15,17,20) 106.9982 -DE/DX = 0.0 ! ! A45 A(18,17,20) 120.5101 -DE/DX = 0.0 ! ! A46 A(13,18,17) 104.5964 -DE/DX = 0.0 ! ! A47 A(15,19,21) 109.0179 -DE/DX = 0.0 ! ! A48 A(15,19,23) 134.7615 -DE/DX = 0.0 ! ! A49 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A50 A(17,20,21) 109.0181 -DE/DX = 0.0 ! ! A51 A(17,20,22) 134.761 -DE/DX = 0.0 ! ! A52 A(21,20,22) 116.2187 -DE/DX = 0.0 ! ! A53 A(19,21,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0013 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3231 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3235 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0551 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -156.038 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 104.4008 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2264 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 33.6805 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -65.8807 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2279 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.6797 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.8819 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0559 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.0364 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -104.402 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 88.5127 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -155.967 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.2128 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.4028 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 46.1176 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.8718 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.8358 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.3155 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 68.4387 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -174.7882 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.5269 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -54.0283 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -53.1348 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.1803 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 67.625 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.2738 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.411 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -174.9663 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.217 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 155.9734 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -88.5076 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8683 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.1119 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.4071 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.4349 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 55.3216 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 170.8405 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -57.5251 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 174.7902 -DE/DX = 0.0 ! ! D46 D(3,7,17,20) 54.03 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.1793 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 53.136 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -67.6242 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.4111 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -64.2737 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 174.9662 -DE/DX = 0.0 ! ! D53 D(5,9,11,16) 33.8007 -DE/DX = 0.0 ! ! D54 D(10,9,11,16) 149.9614 -DE/DX = 0.0 ! ! D55 D(12,9,11,16) -92.0292 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) -0.0032 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.8352 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 119.8037 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -119.8112 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3569 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0042 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.8257 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0063 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3673 -DE/DX = 0.0 ! ! D65 D(9,11,16,15) 20.1336 -DE/DX = 0.0 ! ! D66 D(7,12,13,18) -33.8045 -DE/DX = 0.0 ! ! D67 D(9,12,13,18) 92.0289 -DE/DX = 0.0 ! ! D68 D(14,12,13,18) -149.9637 -DE/DX = 0.0 ! ! D69 D(12,13,18,17) -20.1309 -DE/DX = 0.0 ! ! D70 D(5,15,16,11) -38.7942 -DE/DX = 0.0 ! ! D71 D(17,15,16,11) 72.0925 -DE/DX = 0.0 ! ! D72 D(19,15,16,11) -139.6225 -DE/DX = 0.0 ! ! D73 D(5,15,17,7) -0.0012 -DE/DX = 0.0 ! ! D74 D(5,15,17,18) 101.541 -DE/DX = 0.0 ! ! D75 D(5,15,17,20) -106.7237 -DE/DX = 0.0 ! ! D76 D(16,15,17,7) -101.5478 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) -0.0056 -DE/DX = 0.0 ! ! D78 D(16,15,17,20) 151.7297 -DE/DX = 0.0 ! ! D79 D(19,15,17,7) 106.7205 -DE/DX = 0.0 ! ! D80 D(19,15,17,18) -151.7373 -DE/DX = 0.0 ! ! D81 D(19,15,17,20) -0.002 -DE/DX = 0.0 ! ! D82 D(5,15,19,21) 111.681 -DE/DX = 0.0 ! ! D83 D(5,15,19,23) -68.902 -DE/DX = 0.0 ! ! D84 D(16,15,19,21) -153.9728 -DE/DX = 0.0 ! ! D85 D(16,15,19,23) 25.4442 -DE/DX = 0.0 ! ! D86 D(17,15,19,21) -0.3251 -DE/DX = 0.0 ! ! D87 D(17,15,19,23) 179.0918 -DE/DX = 0.0 ! ! D88 D(7,17,18,13) 38.7936 -DE/DX = 0.0 ! ! D89 D(15,17,18,13) -72.0898 -DE/DX = 0.0 ! ! D90 D(20,17,18,13) 139.6214 -DE/DX = 0.0 ! ! D91 D(7,17,20,21) -111.6771 -DE/DX = 0.0 ! ! D92 D(7,17,20,22) 68.9049 -DE/DX = 0.0 ! ! D93 D(15,17,20,21) 0.3285 -DE/DX = 0.0 ! ! D94 D(15,17,20,22) -179.0895 -DE/DX = 0.0 ! ! D95 D(18,17,20,21) 153.9797 -DE/DX = 0.0 ! ! D96 D(18,17,20,22) -25.4383 -DE/DX = 0.0 ! ! D97 D(15,19,21,20) 0.5309 -DE/DX = 0.0 ! ! D98 D(23,19,21,20) -179.0077 -DE/DX = 0.0 ! ! D99 D(17,20,21,19) -0.5321 -DE/DX = 0.0 ! ! D100 D(22,20,21,19) 179.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RAM1|ZDO|C10H10O3|XJ1213|02-Mar-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,0.846156,-0.698651,1.43604|H,0.349076,-1.254 463,2.245594|C,0.846101,0.698599,1.436084|H,0.349001,1.254332,2.245677 |C,1.303502,-1.357231,0.29687|H,1.153439,-2.444248,0.191597|C,1.303419 ,1.357278,0.296952|H,1.153306,2.444294,0.191734|C,2.401749,-0.761421,- 0.515859|H,3.37634,-1.12952,-0.088293|H,2.352527,-1.14424,-1.56984|C,2 .401721,0.761543,-0.515773|H,2.3526,1.144475,-1.569718|H,3.376276,1.12 961,-0.08809|C,-0.277305,-0.704225,-1.026186|H,0.142217,-1.348889,-1.8 02654|C,-0.277339,0.704266,-1.026165|H,0.142221,1.348992,-1.80256|C,-1 .466944,-1.13964,-0.243248|C,-1.467031,1.139592,-0.243252|O,-2.154876, 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 16:54:17 2016.