Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1140. 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 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 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=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=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=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=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 0.99395 -0.72541 1.45739 H 0.94772 -1.31601 2.3404 C 0.99384 0.72459 1.45772 H 0.94766 1.31474 2.34105 C 1.25186 -1.36771 0.21695 H 1.06496 -2.40722 0.12829 C 1.25168 1.36755 0.21762 H 1.06457 2.40705 0.12931 C 2.35409 -0.763 -0.57807 H 3.24197 -1.15115 -0.01788 H 2.41669 -1.15312 -1.62532 C 2.35408 0.76341 -0.57748 H 2.41697 1.15436 -1.62437 H 3.24174 1.15115 -0.01669 C -0.28086 -0.69637 -0.87853 H -0.02712 -1.18175 -1.79328 C -0.28077 0.69652 -0.87843 H -0.02655 1.18216 -1.79297 C -1.45376 -1.14259 -0.18271 C -1.45369 1.14265 -0.18268 O -2.20513 0.00007 0.10788 O -2.00177 2.20941 0.03983 O -2.00199 -2.20924 0.03988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0633 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0633 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4205 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0599 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4875 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.0 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0599 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4874 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.0 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5264 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1193 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1193 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0662 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4349 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0662 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4349 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3981 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2198 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3981 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.7273 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8104 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 116.8967 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.7239 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 116.8993 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 118.81 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.9802 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 114.6736 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 100.8008 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 118.9907 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.5257 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 97.9704 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 118.9875 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 114.6674 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 100.8063 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 118.99 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.519 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 97.971 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 100.3307 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 113.5663 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.9735 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.6405 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.279 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4202 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.9775 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 113.5621 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 100.3263 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4216 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2802 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.642 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 97.744 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.6078 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 104.858 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 117.0843 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 117.9701 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.1187 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 109.6092 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 97.732 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 104.8504 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 117.092 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 108.114 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 117.982 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 106.6138 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 136.7032 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.7996 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.621 calculate D2E/DX2 analytically ! ! A47 A(17,20,22) 136.6908 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 115.805 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.6265 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0083 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 171.2527 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -171.2456 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 20.8226 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -128.9623 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 126.975 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -167.4758 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 42.7392 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -61.3235 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 167.4698 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -42.7449 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 61.3195 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -20.8379 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 128.9474 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -126.9882 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 76.3425 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -169.1019 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -41.4728 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -73.4391 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 41.1165 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 168.7457 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -177.8412 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -63.2856 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 64.3436 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) 178.5999 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 56.1732 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -59.6795 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -59.5731 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 178.0002 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 62.1475 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 61.4814 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -60.9453 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -176.798 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 41.4978 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 169.1288 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -76.318 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -168.7177 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -41.0867 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 73.4665 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -64.3234 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 63.3076 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 177.8608 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -56.1431 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) -178.573 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,20) 59.7007 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -177.9773 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 59.5928 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -62.1335 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 60.9705 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -61.4594 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 176.8144 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0176 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -129.2474 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 111.9138 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -111.9513 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.8189 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0199 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 129.2133 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0165 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -118.8553 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0174 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 110.0225 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) -113.7709 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -110.0669 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0271 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 136.1795 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 113.747 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -136.2131 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0065 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) 122.6014 calculate D2E/DX2 analytically ! ! D72 D(5,15,19,23) -69.1734 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -130.0174 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 38.2079 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 5.7223 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 173.9475 calculate D2E/DX2 analytically ! ! D77 D(7,17,20,21) -122.5868 calculate D2E/DX2 analytically ! ! D78 D(7,17,20,22) 69.1853 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) -5.7121 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,22) -173.94 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) 130.0462 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,22) -38.1818 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) -9.4585 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 179.4837 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) 9.4552 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -179.4874 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 0.993946 -0.725406 1.457393 2 1 0 0.947725 -1.316011 2.340403 3 6 0 0.993842 0.724594 1.457723 4 1 0 0.947661 1.314739 2.341046 5 6 0 1.251858 -1.367707 0.216953 6 1 0 1.064957 -2.407216 0.128292 7 6 0 1.251678 1.367550 0.217615 8 1 0 1.064569 2.407055 0.129313 9 6 0 2.354092 -0.762999 -0.578068 10 1 0 3.241973 -1.151146 -0.017876 11 1 0 2.416686 -1.153121 -1.625320 12 6 0 2.354082 0.763406 -0.577476 13 1 0 2.416969 1.154356 -1.624366 14 1 0 3.241741 1.151147 -0.016688 15 6 0 -0.280858 -0.696372 -0.878533 16 1 0 -0.027117 -1.181752 -1.793284 17 6 0 -0.280774 0.696521 -0.878428 18 1 0 -0.026546 1.182161 -1.792967 19 6 0 -1.453762 -1.142595 -0.182709 20 6 0 -1.453686 1.142649 -0.182679 21 8 0 -2.205133 0.000072 0.107881 22 8 0 -2.001766 2.209410 0.039828 23 8 0 -2.001991 -2.209240 0.039878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063324 0.000000 3 C 1.450000 2.223808 0.000000 4 H 2.223775 2.630750 1.063327 0.000000 5 C 1.420479 2.145742 2.446182 3.435087 0.000000 6 H 2.144770 2.469394 3.403039 4.331626 1.059892 7 C 2.446210 3.435130 1.420471 2.145733 2.735257 8 H 3.403101 4.331720 2.144843 2.469531 3.780421 9 C 2.448370 3.286513 2.864901 3.849191 1.487499 10 H 2.722370 3.294273 3.278702 4.112051 2.015589 11 H 3.422024 4.232179 3.880135 4.896981 2.190169 12 C 2.864826 3.849135 2.448223 3.286298 2.527382 13 H 3.880173 4.897019 3.421879 4.231912 3.332978 14 H 3.278254 4.111600 2.721927 3.293702 3.218516 15 C 2.661301 3.500703 3.016968 3.989927 2.000000 16 H 3.437691 4.249201 3.904556 4.927001 2.389855 17 C 3.017092 3.990033 2.661397 3.500893 2.794612 18 H 3.904492 4.926948 3.437665 4.249319 3.489401 19 C 2.975778 3.487593 3.488291 4.263175 2.744227 20 C 3.488606 4.263535 2.975917 3.487875 3.712352 21 O 3.547056 4.081267 3.546892 4.081113 3.719342 22 O 4.426842 5.140111 3.631635 3.846448 4.838720 23 O 3.631356 3.845919 4.426361 5.139479 3.365570 6 7 8 9 10 6 H 0.000000 7 C 3.780437 0.000000 8 H 4.814271 1.059895 0.000000 9 C 2.205508 2.527384 3.494638 0.000000 10 H 2.517633 3.218782 4.174152 1.119288 0.000000 11 H 2.544618 3.332782 4.193067 1.119308 1.806925 12 C 3.494682 1.487432 2.205442 1.526405 2.183350 13 H 4.193393 2.190034 2.544333 2.185164 2.928615 14 H 4.173890 2.015460 2.517677 2.183351 2.302294 15 C 2.398313 2.794635 3.529474 2.652863 3.654845 16 H 2.527220 3.489695 4.215174 2.705968 3.720209 17 C 3.529541 2.000000 2.398211 3.027034 4.069910 18 H 4.215002 2.389700 2.527065 3.305611 4.390727 19 C 2.835478 3.712209 4.363412 3.847097 4.698635 20 C 4.363692 2.744050 2.835079 4.276330 5.228563 21 O 4.060658 3.719084 4.060170 4.673258 5.568849 22 O 5.543091 3.365299 3.074001 5.309474 6.228440 23 O 3.074602 4.838531 5.542740 4.631299 5.349958 11 12 13 14 15 11 H 0.000000 12 C 2.185171 0.000000 13 H 2.307477 1.119275 0.000000 14 H 2.928833 1.119269 1.806901 0.000000 15 C 2.836028 3.027292 3.355552 4.069988 0.000000 16 H 2.449736 3.306348 3.385187 4.391371 1.066183 17 C 3.354894 2.652831 2.836169 3.654776 1.392893 18 H 3.383937 2.705580 2.449482 3.719923 2.104697 19 C 4.130570 4.276489 4.726195 5.228438 1.434918 20 C 4.725627 3.846919 4.130444 4.698368 2.289483 21 O 5.069028 4.673204 5.069209 5.568566 2.271757 22 O 5.796728 4.630918 4.838171 5.349531 3.499783 23 O 4.838695 5.309720 5.797473 6.228332 2.468713 16 17 18 19 20 16 H 0.000000 17 C 2.104569 0.000000 18 H 2.363913 1.066237 0.000000 19 C 2.151930 2.289601 3.167707 0.000000 20 C 3.167331 1.434859 2.152049 2.285243 0.000000 21 O 3.123282 2.271784 3.123587 1.398101 1.398063 22 O 4.331226 2.468571 2.883725 3.403787 1.219787 23 O 2.883807 3.499902 4.331663 1.219767 3.403722 21 22 23 21 O 0.000000 22 O 2.219722 0.000000 23 O 2.219673 4.418650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023748 -0.725394 1.436621 2 1 0 0.995722 -1.315996 2.320398 3 6 0 1.023640 0.724606 1.436948 4 1 0 0.995652 1.314754 2.321033 5 6 0 1.256070 -1.367697 0.191136 6 1 0 1.067391 -2.407208 0.106345 7 6 0 1.255883 1.367560 0.191793 8 1 0 1.066988 2.407063 0.107358 9 6 0 2.341697 -0.762983 -0.626414 10 1 0 3.240926 -1.151122 -0.084620 11 1 0 2.382717 -1.153109 -1.674731 12 6 0 2.341687 0.763422 -0.625826 13 1 0 2.383002 1.154369 -1.673791 14 1 0 3.240701 1.151171 -0.083435 15 6 0 -0.298882 -0.696377 -0.872562 16 1 0 -0.064026 -1.181758 -1.792341 17 6 0 -0.298806 0.696516 -0.872463 18 1 0 -0.063466 1.182155 -1.792044 19 6 0 -1.457207 -1.142606 -0.152734 20 6 0 -1.457148 1.142637 -0.152713 21 8 0 -2.202444 0.000056 0.153261 22 8 0 -2.000539 2.209395 0.081029 23 8 0 -2.000729 -2.209255 0.081097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2757359 0.8548026 0.6454722 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 469.9529545252 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) = -0.257602216722E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9995 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=1.30D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.33D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-04 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.70D-05 Max=4.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.46D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.47D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.09D-08 Max=5.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=8.16D-09 Max=1.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.76D-09 Max=2.26D-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 -- -1.58024 -1.46728 -1.44244 -1.36785 -1.24315 Alpha occ. eigenvalues -- -1.20417 -1.17579 -0.99077 -0.89128 -0.87847 Alpha occ. eigenvalues -- -0.83502 -0.81338 -0.68654 -0.66946 -0.66409 Alpha occ. eigenvalues -- -0.65058 -0.62890 -0.59740 -0.58752 -0.56842 Alpha occ. eigenvalues -- -0.55444 -0.54518 -0.53558 -0.53519 -0.53159 Alpha occ. eigenvalues -- -0.48844 -0.47580 -0.46635 -0.44895 -0.44312 Alpha occ. eigenvalues -- -0.42631 -0.42139 -0.36548 -0.36233 Alpha virt. eigenvalues -- -0.02725 -0.00875 0.01714 0.05889 0.06647 Alpha virt. eigenvalues -- 0.08111 0.10651 0.11122 0.11350 0.11681 Alpha virt. eigenvalues -- 0.11748 0.12631 0.13460 0.13488 0.13859 Alpha virt. eigenvalues -- 0.14590 0.14703 0.15193 0.15205 0.15712 Alpha virt. eigenvalues -- 0.15893 0.15982 0.16862 0.17484 0.18715 Alpha virt. eigenvalues -- 0.20278 0.23299 0.23705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159017 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848577 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159019 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.041361 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862758 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 4.041375 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862740 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.144165 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908579 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898029 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144182 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 0.898034 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908580 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.221597 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847366 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.221637 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847339 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 3.666460 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.666462 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.273127 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265531 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265481 Mulliken charges: 1 1 C -0.159017 2 H 0.151423 3 C -0.159019 4 H 0.151416 5 C -0.041361 6 H 0.137242 7 C -0.041375 8 H 0.137260 9 C -0.144165 10 H 0.091421 11 H 0.101971 12 C -0.144182 13 H 0.101966 14 H 0.091420 15 C -0.221597 16 H 0.152634 17 C -0.221637 18 H 0.152661 19 C 0.333540 20 C 0.333538 21 O -0.273127 22 O -0.265531 23 O -0.265481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007595 3 C -0.007603 5 C 0.095882 7 C 0.095885 9 C 0.049227 12 C 0.049204 15 C -0.068963 17 C -0.068976 19 C 0.333540 20 C 0.333538 21 O -0.273127 22 O -0.265531 23 O -0.265481 APT charges: 1 1 C -0.159017 2 H 0.151423 3 C -0.159019 4 H 0.151416 5 C -0.041361 6 H 0.137242 7 C -0.041375 8 H 0.137260 9 C -0.144165 10 H 0.091421 11 H 0.101971 12 C -0.144182 13 H 0.101966 14 H 0.091420 15 C -0.221597 16 H 0.152634 17 C -0.221637 18 H 0.152661 19 C 0.333540 20 C 0.333538 21 O -0.273127 22 O -0.265531 23 O -0.265481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007595 3 C -0.007603 5 C 0.095882 7 C 0.095885 9 C 0.049227 12 C 0.049204 15 C -0.068963 17 C -0.068976 19 C 0.333540 20 C 0.333538 21 O -0.273127 22 O -0.265531 23 O -0.265481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7119 Y= -0.0007 Z= -1.5240 Tot= 6.8828 N-N= 4.699529545252D+02 E-N=-8.415881575037D+02 KE=-4.728346723746D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.280 -0.003 107.049 8.588 0.001 60.574 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 0.012997132 0.103562610 -0.001662340 2 1 -0.011389944 -0.008136694 0.021886018 3 6 0.013002302 -0.103552336 -0.001679421 4 1 -0.011395732 0.008127436 0.021889266 5 6 -0.043471328 0.044754999 -0.032824077 6 1 -0.001034921 -0.032129071 -0.002491134 7 6 -0.043488726 -0.044732253 -0.032824555 8 1 -0.001041137 0.032130528 -0.002465254 9 6 0.009991529 0.002051674 0.000986479 10 1 0.013630937 0.002825511 -0.003883910 11 1 -0.003870557 -0.000096680 0.000835066 12 6 0.010019126 -0.002072699 0.000957589 13 1 -0.003861294 0.000097557 0.000808318 14 1 0.013652906 -0.002820857 -0.003878786 15 6 0.073834580 -0.070325951 0.013581067 16 1 0.008309013 -0.019536324 -0.022943982 17 6 0.073863560 0.070284760 0.013574952 18 1 0.008291974 0.019511279 -0.022902843 19 6 -0.043288991 -0.017674157 0.003452998 20 6 -0.043328390 0.017762193 0.003466021 21 8 -0.032760474 -0.000004593 0.032278310 22 8 0.000665675 0.006102456 0.006923182 23 8 0.000672760 -0.006129389 0.006917036 ------------------------------------------------------------------- Cartesian Forces: Max 0.103562610 RMS 0.030839366 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080592744 RMS 0.014461284 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 --- -0.05263 -0.00135 0.00202 0.00538 0.00947 Eigenvalues --- 0.01104 0.01323 0.01412 0.01867 0.02187 Eigenvalues --- 0.02254 0.02655 0.02868 0.03234 0.03433 Eigenvalues --- 0.03585 0.03729 0.04159 0.04177 0.04531 Eigenvalues --- 0.04572 0.04617 0.05004 0.05278 0.06164 Eigenvalues --- 0.06299 0.07334 0.07577 0.07986 0.08124 Eigenvalues --- 0.08773 0.10173 0.10291 0.10574 0.12379 Eigenvalues --- 0.13704 0.15855 0.17241 0.18224 0.28037 Eigenvalues --- 0.31493 0.32336 0.32431 0.33179 0.35560 Eigenvalues --- 0.37781 0.39658 0.39940 0.40497 0.41214 Eigenvalues --- 0.41539 0.41903 0.42519 0.43575 0.44271 Eigenvalues --- 0.45477 0.49173 0.49923 0.54944 0.60937 Eigenvalues --- 0.73137 1.19486 1.20712 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D6 1 -0.56545 -0.56533 -0.12990 0.12986 0.12700 D15 D9 D12 D73 D81 1 -0.12700 0.11911 -0.11910 0.11486 -0.11484 RFO step: Lambda0=3.747025823D-02 Lambda=-6.83632430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03197726 RMS(Int)= 0.00343604 Iteration 2 RMS(Cart)= 0.00519726 RMS(Int)= 0.00059556 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00059554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00939 0.02319 0.00000 0.02365 0.02365 2.03304 R2 2.74010 -0.08059 0.00000 -0.05581 -0.05598 2.68413 R3 2.68432 0.02407 0.00000 -0.01639 -0.01643 2.66789 R4 2.00940 0.02319 0.00000 0.02299 0.02299 2.03238 R5 2.68430 0.02407 0.00000 -0.00113 -0.00124 2.68306 R6 2.00291 0.03190 0.00000 0.02231 0.02231 2.02521 R7 2.81097 0.01597 0.00000 -0.00440 -0.00411 2.80685 R8 3.77945 -0.03654 0.00000 0.24448 0.24405 4.02350 R9 2.00291 0.03190 0.00000 0.02769 0.02769 2.03060 R10 2.81084 0.01603 0.00000 0.00708 0.00691 2.81775 R11 3.77945 -0.03652 0.00000 -0.01005 -0.00958 3.76987 R12 2.11515 0.00789 0.00000 0.00895 0.00895 2.12410 R13 2.11518 -0.00096 0.00000 -0.00070 -0.00070 2.11449 R14 2.88449 -0.00424 0.00000 -0.00188 -0.00176 2.88273 R15 2.11512 -0.00094 0.00000 -0.00098 -0.00098 2.11414 R16 2.11511 0.00791 0.00000 0.00694 0.00694 2.12205 R17 2.01479 0.03056 0.00000 0.01273 0.01273 2.02752 R18 2.63219 0.06422 0.00000 0.01883 0.01937 2.65156 R19 2.71160 0.06181 0.00000 0.02223 0.02264 2.73424 R20 2.01489 0.03051 0.00000 0.02232 0.02232 2.03722 R21 2.71149 0.06187 0.00000 0.03956 0.03944 2.75093 R22 2.64203 0.02969 0.00000 0.01446 0.01426 2.65628 R23 2.30503 0.00632 0.00000 0.00098 0.00098 2.30601 R24 2.64196 0.02969 0.00000 0.00615 0.00559 2.64754 R25 2.30506 0.00630 0.00000 0.00061 0.00061 2.30567 A1 2.15945 -0.01071 0.00000 -0.01854 -0.01872 2.14073 A2 2.07363 0.00304 0.00000 0.01016 0.01008 2.08371 A3 2.04023 0.00824 0.00000 0.01217 0.01206 2.05229 A4 2.15939 -0.01070 0.00000 -0.01620 -0.01640 2.14299 A5 2.04028 0.00823 0.00000 0.01116 0.01091 2.05119 A6 2.07363 0.00304 0.00000 0.00982 0.00965 2.08328 A7 2.07660 0.00260 0.00000 0.01665 0.01399 2.09059 A8 2.00143 -0.00261 0.00000 0.03489 0.03303 2.03446 A9 1.75931 0.00197 0.00000 -0.02965 -0.02899 1.73031 A10 2.07678 -0.00123 0.00000 0.01009 0.00688 2.08366 A11 1.71960 -0.00535 0.00000 -0.04015 -0.03972 1.67988 A12 1.70991 0.00593 0.00000 -0.04684 -0.04644 1.66346 A13 2.07672 0.00259 0.00000 -0.00386 -0.00379 2.07293 A14 2.00132 -0.00261 0.00000 0.01253 0.01195 2.01327 A15 1.75940 0.00198 0.00000 0.00708 0.00760 1.76700 A16 2.07677 -0.00122 0.00000 -0.01100 -0.01062 2.06615 A17 1.71948 -0.00535 0.00000 -0.00902 -0.00918 1.71030 A18 1.70992 0.00592 0.00000 0.00671 0.00645 1.71637 A19 1.75110 0.01182 0.00000 0.01914 0.01921 1.77031 A20 1.98210 -0.00325 0.00000 -0.00629 -0.00628 1.97583 A21 1.98921 -0.00547 0.00000 -0.00132 -0.00139 1.98782 A22 1.87868 -0.00185 0.00000 -0.00541 -0.00540 1.87328 A23 1.92473 -0.00849 0.00000 -0.01643 -0.01625 1.90848 A24 1.92720 0.00704 0.00000 0.00946 0.00935 1.93655 A25 1.98928 -0.00549 0.00000 -0.00144 -0.00203 1.98726 A26 1.98203 -0.00323 0.00000 -0.01077 -0.01051 1.97152 A27 1.75102 0.01183 0.00000 0.02415 0.02433 1.77535 A28 1.92722 0.00704 0.00000 0.00807 0.00819 1.93541 A29 1.92475 -0.00849 0.00000 -0.01687 -0.01670 1.90805 A30 1.87871 -0.00186 0.00000 -0.00315 -0.00318 1.87553 A31 1.70595 -0.00113 0.00000 -0.05143 -0.04972 1.65624 A32 1.91302 -0.00829 0.00000 -0.03746 -0.03788 1.87514 A33 1.83012 0.01038 0.00000 -0.02308 -0.02323 1.80688 A34 2.04351 0.00931 0.00000 0.05034 0.04768 2.09119 A35 2.05897 0.00106 0.00000 0.03753 0.03474 2.09371 A36 1.88703 -0.01067 0.00000 0.00047 -0.00069 1.88634 A37 1.91304 -0.00830 0.00000 0.00786 0.00793 1.92097 A38 1.70575 -0.00112 0.00000 -0.01465 -0.01460 1.69114 A39 1.82998 0.01038 0.00000 -0.00433 -0.00473 1.82526 A40 2.04364 0.00930 0.00000 0.01877 0.01838 2.06202 A41 1.88694 -0.01065 0.00000 -0.01365 -0.01299 1.87396 A42 2.05917 0.00106 0.00000 0.00445 0.00430 2.06348 A43 1.86076 0.01129 0.00000 0.00961 0.01024 1.87100 A44 2.38592 -0.00511 0.00000 -0.00218 -0.00275 2.38317 A45 2.02108 -0.00476 0.00000 -0.00200 -0.00256 2.01853 A46 1.86089 0.01126 0.00000 0.01355 0.01344 1.87433 A47 2.38570 -0.00507 0.00000 -0.01129 -0.01145 2.37425 A48 2.02118 -0.00477 0.00000 0.00279 0.00269 2.02387 A49 1.91334 -0.00052 0.00000 -0.00839 -0.00856 1.90478 D1 0.00014 0.00000 0.00000 0.01639 0.01638 0.01652 D2 2.98892 0.00477 0.00000 0.05411 0.05349 3.04241 D3 -2.98880 -0.00478 0.00000 -0.01378 -0.01357 -3.00237 D4 -0.00002 0.00000 0.00000 0.02393 0.02354 0.02352 D5 0.36342 -0.00375 0.00000 0.03138 0.03157 0.39500 D6 -2.25082 -0.00099 0.00000 -0.08764 -0.08856 -2.33937 D7 2.21613 -0.00799 0.00000 -0.02948 -0.02942 2.18671 D8 -2.92300 -0.00051 0.00000 0.05737 0.05787 -2.86514 D9 0.74594 0.00225 0.00000 -0.06165 -0.06226 0.68368 D10 -1.07030 -0.00475 0.00000 -0.00349 -0.00313 -1.07343 D11 2.92290 0.00052 0.00000 0.02894 0.02911 2.95201 D12 -0.74604 -0.00225 0.00000 0.02138 0.02137 -0.72467 D13 1.07023 0.00475 0.00000 0.03665 0.03669 1.10691 D14 -0.36369 0.00376 0.00000 0.06233 0.06251 -0.30118 D15 2.25056 0.00099 0.00000 0.05477 0.05477 2.30533 D16 -2.21636 0.00798 0.00000 0.07004 0.07009 -2.14627 D17 1.33243 -0.00165 0.00000 0.05733 0.05787 1.39030 D18 -2.95139 0.00155 0.00000 0.05930 0.05984 -2.89154 D19 -0.72384 0.00370 0.00000 0.06583 0.06617 -0.65767 D20 -1.28175 -0.00012 0.00000 -0.06382 -0.06401 -1.34577 D21 0.71762 0.00308 0.00000 -0.06186 -0.06204 0.65558 D22 2.94517 0.00523 0.00000 -0.05532 -0.05571 2.88945 D23 -3.10391 0.00293 0.00000 0.00909 0.00858 -3.09533 D24 -1.10454 0.00614 0.00000 0.01105 0.01056 -1.09399 D25 1.12301 0.00828 0.00000 0.01759 0.01688 1.13989 D26 3.11716 -0.00004 0.00000 -0.00533 -0.00481 3.11234 D27 0.98041 -0.00677 0.00000 -0.02156 -0.02120 0.95920 D28 -1.04160 0.00403 0.00000 0.00752 0.00742 -1.03419 D29 -1.03975 0.00160 0.00000 -0.00918 -0.00909 -1.04884 D30 3.10669 -0.00513 0.00000 -0.02540 -0.02549 3.08120 D31 1.08468 0.00567 0.00000 0.00367 0.00313 1.08781 D32 1.07305 0.00050 0.00000 -0.02099 -0.02066 1.05239 D33 -1.06370 -0.00624 0.00000 -0.03721 -0.03705 -1.10075 D34 -3.08571 0.00457 0.00000 -0.00814 -0.00843 -3.09414 D35 0.72427 -0.00370 0.00000 -0.02517 -0.02480 0.69947 D36 2.95185 -0.00155 0.00000 -0.02472 -0.02444 2.92742 D37 -1.33200 0.00165 0.00000 -0.01909 -0.01878 -1.35078 D38 -2.94468 -0.00523 0.00000 -0.03042 -0.03034 -2.97502 D39 -0.71710 -0.00308 0.00000 -0.02997 -0.02997 -0.74707 D40 1.28223 0.00012 0.00000 -0.02434 -0.02432 1.25792 D41 -1.12266 -0.00828 0.00000 -0.04012 -0.04029 -1.16294 D42 1.10493 -0.00614 0.00000 -0.03967 -0.03992 1.06500 D43 3.10426 -0.00293 0.00000 -0.03404 -0.03426 3.06999 D44 -0.97988 0.00676 0.00000 -0.02092 -0.02117 -1.00106 D45 -3.11669 0.00003 0.00000 -0.03772 -0.03754 3.12896 D46 1.04197 -0.00403 0.00000 -0.03535 -0.03504 1.00693 D47 -3.10629 0.00513 0.00000 -0.01605 -0.01644 -3.12273 D48 1.04009 -0.00160 0.00000 -0.03286 -0.03280 1.00729 D49 -1.08443 -0.00566 0.00000 -0.03048 -0.03031 -1.11474 D50 1.06414 0.00623 0.00000 -0.00404 -0.00469 1.05944 D51 -1.07267 -0.00050 0.00000 -0.02084 -0.02105 -1.09372 D52 3.08599 -0.00456 0.00000 -0.01847 -0.01856 3.06743 D53 -0.00031 0.00000 0.00000 -0.02433 -0.02422 -0.02453 D54 -2.25579 0.00292 0.00000 -0.01532 -0.01516 -2.27096 D55 1.95326 0.00614 0.00000 -0.00589 -0.00584 1.94742 D56 -1.95392 -0.00613 0.00000 -0.03693 -0.03694 -1.99085 D57 2.07378 -0.00321 0.00000 -0.02792 -0.02788 2.04590 D58 -0.00035 0.00000 0.00000 -0.01848 -0.01855 -0.01890 D59 2.25520 -0.00292 0.00000 -0.02584 -0.02586 2.22934 D60 -0.00029 0.00000 0.00000 -0.01683 -0.01680 -0.01709 D61 -2.07442 0.00321 0.00000 -0.00739 -0.00748 -2.08190 D62 -0.00030 0.00000 0.00000 0.02446 0.02393 0.02362 D63 1.92025 -0.00174 0.00000 0.02195 0.02144 1.94169 D64 -1.98568 -0.00229 0.00000 0.03280 0.03240 -1.95328 D65 -1.92103 0.00175 0.00000 0.08591 0.08683 -1.83420 D66 -0.00047 0.00000 0.00000 0.08340 0.08434 0.08387 D67 2.37678 -0.00055 0.00000 0.09425 0.09530 2.47208 D68 1.98526 0.00230 0.00000 -0.02179 -0.02210 1.96316 D69 -2.37737 0.00055 0.00000 -0.02430 -0.02459 -2.40196 D70 -0.00011 0.00000 0.00000 -0.01345 -0.01363 -0.01375 D71 2.13980 -0.01150 0.00000 -0.04836 -0.04822 2.09158 D72 -1.20730 -0.00205 0.00000 -0.01234 -0.01229 -1.21959 D73 -2.26923 -0.00576 0.00000 -0.10900 -0.10922 -2.37846 D74 0.66685 0.00368 0.00000 -0.07298 -0.07329 0.59356 D75 0.09987 -0.00222 0.00000 0.00606 0.00638 0.10625 D76 3.03596 0.00722 0.00000 0.04208 0.04231 3.07827 D77 -2.13954 0.01150 0.00000 0.01474 0.01473 -2.12481 D78 1.20751 0.00206 0.00000 -0.01991 -0.02002 1.18750 D79 -0.09969 0.00223 0.00000 0.01528 0.01555 -0.08414 D80 -3.03583 -0.00722 0.00000 -0.01937 -0.01920 -3.05502 D81 2.26973 0.00575 0.00000 0.03335 0.03361 2.30334 D82 -0.66640 -0.00369 0.00000 -0.00130 -0.00114 -0.66754 D83 -0.16508 0.00318 0.00000 0.00436 0.00421 -0.16087 D84 3.13258 -0.00346 0.00000 -0.02261 -0.02273 3.10985 D85 0.16502 -0.00318 0.00000 -0.01224 -0.01239 0.15263 D86 -3.13265 0.00346 0.00000 0.01182 0.01214 -3.12051 Item Value Threshold Converged? Maximum Force 0.080593 0.000450 NO RMS Force 0.014461 0.000300 NO Maximum Displacement 0.135285 0.001800 NO RMS Displacement 0.033406 0.001200 NO Predicted change in Energy=-1.052733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001341 -0.712580 1.470819 2 1 0 0.899091 -1.280986 2.378504 3 6 0 0.983372 0.707527 1.449705 4 1 0 0.881451 1.301943 2.340189 5 6 0 1.311875 -1.380488 0.266409 6 1 0 1.092546 -2.424578 0.164900 7 6 0 1.250410 1.348756 0.211403 8 1 0 1.070630 2.404746 0.126473 9 6 0 2.375883 -0.774205 -0.574122 10 1 0 3.304052 -1.128002 -0.048037 11 1 0 2.404621 -1.186185 -1.614059 12 6 0 2.355302 0.751028 -0.591889 13 1 0 2.391116 1.138296 -1.640866 14 1 0 3.262659 1.141136 -0.057551 15 6 0 -0.305340 -0.686329 -0.931928 16 1 0 0.010987 -1.200112 -1.819127 17 6 0 -0.285532 0.716145 -0.893330 18 1 0 -0.023454 1.246017 -1.794852 19 6 0 -1.477178 -1.138779 -0.213873 20 6 0 -1.466687 1.147439 -0.159838 21 8 0 -2.222619 0.003202 0.126762 22 8 0 -1.990596 2.215429 0.111418 23 8 0 -2.013787 -2.209325 0.020824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.420378 2.196351 0.000000 4 H 2.197381 2.583274 1.075491 0.000000 5 C 1.411784 2.154353 2.422377 3.417786 0.000000 6 H 2.155152 2.499054 3.387141 4.320116 1.071697 7 C 2.428430 3.425682 1.419816 2.161031 2.730490 8 H 3.395555 4.322695 2.153859 2.480424 3.795494 9 C 2.464741 3.340021 2.868884 3.877748 1.485323 10 H 2.789619 3.419845 3.316316 4.180580 2.032583 11 H 3.421983 4.268040 3.872046 4.913950 2.183577 12 C 2.868819 3.882379 2.460120 3.327585 2.523643 13 H 3.878119 4.922845 3.423293 4.260830 3.338673 14 H 3.299354 4.169831 2.766764 3.383071 3.204543 15 C 2.735196 3.572567 3.045619 4.008548 2.129143 16 H 3.470191 4.291314 3.907669 4.931318 2.464610 17 C 3.047376 4.012077 2.664584 3.487213 2.879683 18 H 3.943465 4.965253 3.439596 4.233267 3.595891 19 C 3.027026 3.519559 3.497234 4.247763 2.840406 20 C 3.494263 4.235249 2.964277 3.433330 3.780543 21 O 3.565495 4.057654 3.539016 4.027560 3.798256 22 O 4.401465 5.070985 3.592947 3.748404 4.884767 23 O 3.665205 3.860742 4.419581 5.107922 3.436177 6 7 8 9 10 6 H 0.000000 7 C 3.776921 0.000000 8 H 4.829527 1.074546 0.000000 9 C 2.217394 2.527984 3.507171 0.000000 10 H 2.572394 3.227860 4.183173 1.124026 0.000000 11 H 2.533743 3.330231 4.207584 1.118938 1.806872 12 C 3.500251 1.491087 2.213867 1.525476 2.174087 13 H 4.200137 2.185499 2.543829 2.189940 2.916618 14 H 4.180095 2.040732 2.536842 2.172959 2.269535 15 C 2.485684 2.805198 3.545173 2.706419 3.742198 16 H 2.570107 3.486538 4.231218 2.706319 3.739817 17 C 3.589302 1.994931 2.393856 3.066948 4.123167 18 H 4.308057 2.378727 2.496229 3.365754 4.445180 19 C 2.898315 3.715969 4.377640 3.887000 4.784116 20 C 4.406181 2.749721 2.846185 4.316212 5.286783 21 O 4.109245 3.725536 4.075893 4.716124 5.643959 22 O 5.571202 3.356373 3.067111 5.336105 6.263964 23 O 3.117114 4.832313 5.551076 4.656472 5.427099 11 12 13 14 15 11 H 0.000000 12 C 2.190904 0.000000 13 H 2.324675 1.118755 0.000000 14 H 2.928373 1.122942 1.807341 0.000000 15 C 2.838845 3.043130 3.332076 4.103021 0.000000 16 H 2.402442 3.287685 3.341399 4.376981 1.072919 17 C 3.372719 2.658211 2.810955 3.669987 1.403145 18 H 3.441488 2.711202 2.421872 3.718569 2.134962 19 C 4.126878 4.289775 4.710104 5.261986 1.446900 20 C 4.748429 3.866705 4.132333 4.730456 2.303813 21 O 5.084924 4.693939 5.069468 5.605100 2.296136 22 O 5.819465 4.639605 4.840467 5.364638 3.514095 23 O 4.820994 5.313007 5.776760 6.250809 2.479122 16 17 18 19 20 16 H 0.000000 17 C 2.148736 0.000000 18 H 2.446493 1.078050 0.000000 19 C 2.189802 2.307038 3.209371 0.000000 20 C 3.232299 1.455731 2.183096 2.286881 0.000000 21 O 3.197412 2.302430 3.173881 1.405645 1.401018 22 O 4.404459 2.482864 2.905731 3.408831 1.220108 23 O 2.916100 3.518653 4.381495 1.220287 3.405851 21 22 23 21 O 0.000000 22 O 2.224414 0.000000 23 O 2.224885 4.425742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032235 -0.681215 1.461251 2 1 0 0.950279 -1.238576 2.377801 3 6 0 0.997737 0.738194 1.421723 4 1 0 0.902574 1.343253 2.305763 5 6 0 1.332044 -1.361602 0.261116 6 1 0 1.123133 -2.409347 0.176737 7 6 0 1.238599 1.365805 0.171137 8 1 0 1.045506 2.418486 0.075080 9 6 0 2.376173 -0.754690 -0.603544 10 1 0 3.316203 -1.091009 -0.087146 11 1 0 2.393814 -1.180154 -1.638286 12 6 0 2.337914 0.769844 -0.641070 13 1 0 2.353369 1.143465 -1.695480 14 1 0 3.248770 1.177194 -0.125894 15 6 0 -0.311003 -0.701665 -0.921309 16 1 0 -0.002343 -1.223655 -1.806414 17 6 0 -0.306623 0.701333 -0.901484 18 1 0 -0.064334 1.222040 -1.813817 19 6 0 -1.466559 -1.157611 -0.179470 20 6 0 -1.481348 1.129099 -0.155703 21 8 0 -2.219729 -0.019619 0.157496 22 8 0 -2.013235 2.194669 0.109474 23 8 0 -1.987285 -2.230881 0.077502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2670145 0.8424862 0.6405880 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 468.3098734716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003339 0.001410 -0.004913 Ang= 0.70 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) = -0.361533053429E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 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 0.012398048 0.065025158 -0.000110296 2 1 -0.011220312 -0.005476952 0.013411434 3 6 0.013903467 -0.064268666 0.001126745 4 1 -0.011197190 0.005602644 0.013424486 5 6 -0.035973164 0.030381128 -0.027294759 6 1 0.000246119 -0.021498713 -0.001644061 7 6 -0.036102334 -0.031781066 -0.026610365 8 1 0.000873319 0.021100392 -0.001295696 9 6 0.007808500 0.000832600 0.003253633 10 1 0.009357027 0.002015433 -0.004425058 11 1 -0.003476973 0.000293229 0.000452168 12 6 0.007829432 -0.000274577 0.003441227 13 1 -0.003425257 -0.000447871 0.000369687 14 1 0.009445554 -0.001815315 -0.004125128 15 6 0.050804861 -0.045578148 0.011458124 16 1 0.006807044 -0.014094483 -0.013354297 17 6 0.051969504 0.046384022 0.011874286 18 1 0.005644028 0.014127026 -0.013433526 19 6 -0.030153008 -0.009688538 -0.000997237 20 6 -0.030245267 0.009849944 -0.000433629 21 8 -0.018091185 -0.000436683 0.024456997 22 8 0.001424480 0.003744437 0.005309473 23 8 0.001373305 -0.003995001 0.005145791 ------------------------------------------------------------------- Cartesian Forces: Max 0.065025158 RMS 0.020960699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050161635 RMS 0.009514900 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05299 0.00028 0.00203 0.00543 0.00948 Eigenvalues --- 0.01104 0.01323 0.01400 0.01864 0.02189 Eigenvalues --- 0.02252 0.02655 0.02866 0.03234 0.03446 Eigenvalues --- 0.03587 0.03730 0.04157 0.04183 0.04499 Eigenvalues --- 0.04565 0.04614 0.04993 0.05274 0.06152 Eigenvalues --- 0.06298 0.07331 0.07563 0.07983 0.08123 Eigenvalues --- 0.08764 0.10173 0.10270 0.10563 0.12371 Eigenvalues --- 0.13694 0.15842 0.17229 0.18207 0.28027 Eigenvalues --- 0.31534 0.32336 0.32433 0.33177 0.35762 Eigenvalues --- 0.37799 0.39656 0.39938 0.40497 0.41211 Eigenvalues --- 0.41567 0.41902 0.42502 0.43573 0.44292 Eigenvalues --- 0.45462 0.49172 0.49916 0.54933 0.60937 Eigenvalues --- 0.73078 1.19486 1.20710 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D6 1 -0.57214 -0.55443 -0.13278 0.13054 0.13052 D15 D12 D9 D73 D81 1 -0.12965 -0.12114 0.12109 0.11766 -0.11613 RFO step: Lambda0=2.474346822D-02 Lambda=-3.88375701D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.04300127 RMS(Int)= 0.00199534 Iteration 2 RMS(Cart)= 0.00187761 RMS(Int)= 0.00067022 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00067021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.01528 0.00000 0.02796 0.02796 2.06100 R2 2.68413 -0.05016 0.00000 -0.05055 -0.05038 2.63375 R3 2.66789 0.01601 0.00000 -0.01662 -0.01657 2.65132 R4 2.03238 0.01527 0.00000 0.02804 0.02804 2.06043 R5 2.68306 0.01551 0.00000 -0.01989 -0.01979 2.66328 R6 2.02521 0.02105 0.00000 0.03179 0.03179 2.05700 R7 2.80685 0.01053 0.00000 0.00113 0.00102 2.80787 R8 4.02350 -0.03014 0.00000 0.13346 0.13357 4.15706 R9 2.03060 0.02069 0.00000 0.03012 0.03012 2.06072 R10 2.81775 0.01051 0.00000 -0.00196 -0.00203 2.81572 R11 3.76987 -0.02923 0.00000 0.17031 0.17024 3.94012 R12 2.12410 0.00502 0.00000 0.00786 0.00786 2.13196 R13 2.11449 -0.00062 0.00000 0.00027 0.00027 2.11475 R14 2.88273 -0.00235 0.00000 -0.00189 -0.00213 2.88060 R15 2.11414 -0.00061 0.00000 0.00027 0.00027 2.11441 R16 2.12205 0.00504 0.00000 0.00821 0.00821 2.13026 R17 2.02752 0.01980 0.00000 0.02061 0.02061 2.04814 R18 2.65156 0.04165 0.00000 0.01658 0.01759 2.66915 R19 2.73424 0.03916 0.00000 0.03695 0.03717 2.77142 R20 2.03722 0.01955 0.00000 0.01848 0.01848 2.05570 R21 2.75093 0.03943 0.00000 0.03515 0.03548 2.78641 R22 2.65628 0.01806 0.00000 0.00888 0.00808 2.66437 R23 2.30601 0.00389 0.00000 0.00099 0.00099 2.30700 R24 2.64754 0.01803 0.00000 0.00914 0.00842 2.65596 R25 2.30567 0.00385 0.00000 0.00091 0.00091 2.30658 A1 2.14073 -0.00632 0.00000 -0.01928 -0.02006 2.12067 A2 2.08371 0.00200 0.00000 0.01583 0.01511 2.09883 A3 2.05229 0.00477 0.00000 0.01140 0.01042 2.06271 A4 2.14299 -0.00630 0.00000 -0.01932 -0.02011 2.12288 A5 2.05119 0.00477 0.00000 0.01088 0.01000 2.06119 A6 2.08328 0.00196 0.00000 0.01581 0.01509 2.09836 A7 2.09059 0.00146 0.00000 0.00563 0.00472 2.09531 A8 2.03446 -0.00123 0.00000 0.03511 0.03401 2.06847 A9 1.73031 0.00149 0.00000 -0.01594 -0.01512 1.71520 A10 2.08366 -0.00089 0.00000 -0.00987 -0.01128 2.07238 A11 1.67988 -0.00320 0.00000 -0.03197 -0.03241 1.64747 A12 1.66346 0.00341 0.00000 -0.02807 -0.02783 1.63564 A13 2.07293 0.00129 0.00000 0.00971 0.00839 2.08131 A14 2.01327 -0.00108 0.00000 0.04018 0.03894 2.05222 A15 1.76700 0.00136 0.00000 -0.02105 -0.02020 1.74680 A16 2.06615 -0.00106 0.00000 -0.00375 -0.00560 2.06055 A17 1.71030 -0.00302 0.00000 -0.03258 -0.03286 1.67744 A18 1.71637 0.00334 0.00000 -0.03328 -0.03290 1.68347 A19 1.77031 0.00897 0.00000 0.03957 0.03991 1.81021 A20 1.97583 -0.00265 0.00000 -0.01762 -0.01727 1.95856 A21 1.98782 -0.00383 0.00000 -0.00194 -0.00280 1.98503 A22 1.87328 -0.00138 0.00000 -0.00718 -0.00718 1.86610 A23 1.90848 -0.00546 0.00000 -0.01906 -0.01882 1.88966 A24 1.93655 0.00444 0.00000 0.00749 0.00752 1.94407 A25 1.98726 -0.00361 0.00000 -0.00288 -0.00370 1.98356 A26 1.97152 -0.00264 0.00000 -0.01522 -0.01490 1.95662 A27 1.77535 0.00881 0.00000 0.03733 0.03764 1.81299 A28 1.93541 0.00422 0.00000 0.00648 0.00650 1.94192 A29 1.90805 -0.00537 0.00000 -0.01761 -0.01733 1.89072 A30 1.87553 -0.00132 0.00000 -0.00688 -0.00692 1.86861 A31 1.65624 -0.00106 0.00000 -0.05383 -0.05259 1.60364 A32 1.87514 -0.00459 0.00000 -0.01235 -0.01233 1.86281 A33 1.80688 0.00591 0.00000 -0.03010 -0.03071 1.77618 A34 2.09119 0.00622 0.00000 0.04948 0.04764 2.13883 A35 2.09371 0.00099 0.00000 0.02678 0.02378 2.11749 A36 1.88634 -0.00705 0.00000 -0.00961 -0.00989 1.87645 A37 1.92097 -0.00503 0.00000 -0.02248 -0.02257 1.89840 A38 1.69114 -0.00110 0.00000 -0.05359 -0.05196 1.63919 A39 1.82526 0.00634 0.00000 -0.03002 -0.03074 1.79451 A40 2.06202 0.00637 0.00000 0.05647 0.05433 2.11635 A41 1.87396 -0.00711 0.00000 -0.00627 -0.00686 1.86709 A42 2.06348 0.00094 0.00000 0.03264 0.02950 2.09297 A43 1.87100 0.00769 0.00000 0.01712 0.01738 1.88838 A44 2.38317 -0.00377 0.00000 -0.01173 -0.01268 2.37049 A45 2.01853 -0.00300 0.00000 0.00277 0.00188 2.02041 A46 1.87433 0.00768 0.00000 0.01551 0.01591 1.89024 A47 2.37425 -0.00378 0.00000 -0.01041 -0.01145 2.36280 A48 2.02387 -0.00295 0.00000 0.00324 0.00227 2.02614 A49 1.90478 -0.00052 0.00000 -0.01151 -0.01175 1.89303 D1 0.01652 -0.00005 0.00000 -0.00224 -0.00224 0.01428 D2 3.04241 0.00440 0.00000 0.07307 0.07188 3.11429 D3 -3.00237 -0.00449 0.00000 -0.07881 -0.07755 -3.07992 D4 0.02352 -0.00005 0.00000 -0.00350 -0.00343 0.02009 D5 0.39500 -0.00395 0.00000 -0.05458 -0.05473 0.34027 D6 -2.33937 -0.00201 0.00000 -0.13261 -0.13338 -2.47276 D7 2.18671 -0.00641 0.00000 -0.10087 -0.10120 2.08551 D8 -2.86514 -0.00028 0.00000 0.01684 0.01704 -2.84810 D9 0.68368 0.00167 0.00000 -0.06119 -0.06162 0.62206 D10 -1.07343 -0.00273 0.00000 -0.02945 -0.02943 -1.10286 D11 2.95201 0.00027 0.00000 -0.02084 -0.02114 2.93087 D12 -0.72467 -0.00167 0.00000 0.06438 0.06491 -0.65976 D13 1.10691 0.00257 0.00000 0.02784 0.02774 1.13465 D14 -0.30118 0.00397 0.00000 0.04939 0.04948 -0.25170 D15 2.30533 0.00203 0.00000 0.13461 0.13553 2.44086 D16 -2.14627 0.00627 0.00000 0.09806 0.09836 -2.04791 D17 1.39030 -0.00108 0.00000 0.06452 0.06455 1.45485 D18 -2.89154 0.00127 0.00000 0.07110 0.07109 -2.82045 D19 -0.65767 0.00174 0.00000 0.06412 0.06392 -0.59375 D20 -1.34577 0.00028 0.00000 -0.01692 -0.01678 -1.36255 D21 0.65558 0.00263 0.00000 -0.01034 -0.01024 0.64533 D22 2.88945 0.00310 0.00000 -0.01731 -0.01741 2.87204 D23 -3.09533 0.00218 0.00000 0.03878 0.03852 -3.05681 D24 -1.09399 0.00452 0.00000 0.04536 0.04506 -1.04893 D25 1.13989 0.00499 0.00000 0.03838 0.03789 1.17778 D26 3.11234 0.00072 0.00000 0.03172 0.03130 -3.13954 D27 0.95920 -0.00419 0.00000 0.00475 0.00477 0.96398 D28 -1.03419 0.00292 0.00000 0.03417 0.03369 -1.00049 D29 -1.04884 0.00176 0.00000 0.02574 0.02545 -1.02339 D30 3.08120 -0.00316 0.00000 -0.00123 -0.00108 3.08013 D31 1.08781 0.00395 0.00000 0.02819 0.02784 1.11566 D32 1.05239 0.00092 0.00000 0.00508 0.00508 1.05747 D33 -1.10075 -0.00400 0.00000 -0.02190 -0.02145 -1.12219 D34 -3.09414 0.00311 0.00000 0.00753 0.00747 -3.08667 D35 0.69947 -0.00176 0.00000 -0.06617 -0.06614 0.63334 D36 2.92742 -0.00135 0.00000 -0.07309 -0.07327 2.85415 D37 -1.35078 0.00095 0.00000 -0.06656 -0.06675 -1.41753 D38 -2.97502 -0.00294 0.00000 0.02296 0.02316 -2.95186 D39 -0.74707 -0.00252 0.00000 0.01605 0.01603 -0.73104 D40 1.25792 -0.00022 0.00000 0.02257 0.02255 1.28046 D41 -1.16294 -0.00480 0.00000 -0.03600 -0.03540 -1.19834 D42 1.06500 -0.00439 0.00000 -0.04291 -0.04253 1.02248 D43 3.06999 -0.00209 0.00000 -0.03639 -0.03601 3.03398 D44 -1.00106 0.00397 0.00000 -0.00451 -0.00465 -1.00570 D45 3.12896 -0.00073 0.00000 -0.03209 -0.03195 3.09701 D46 1.00693 -0.00323 0.00000 -0.03782 -0.03731 0.96962 D47 -3.12273 0.00318 0.00000 0.00166 0.00152 -3.12121 D48 1.00729 -0.00152 0.00000 -0.02592 -0.02578 0.98151 D49 -1.11474 -0.00403 0.00000 -0.03165 -0.03114 -1.14589 D50 1.05944 0.00422 0.00000 0.02206 0.02168 1.08112 D51 -1.09372 -0.00048 0.00000 -0.00551 -0.00562 -1.09935 D52 3.06743 -0.00299 0.00000 -0.01125 -0.01098 3.05645 D53 -0.02453 0.00002 0.00000 0.00237 0.00236 -0.02217 D54 -2.27096 0.00303 0.00000 0.02016 0.02034 -2.25062 D55 1.94742 0.00545 0.00000 0.03567 0.03565 1.98307 D56 -1.99085 -0.00543 0.00000 -0.03331 -0.03329 -2.02415 D57 2.04590 -0.00242 0.00000 -0.01552 -0.01531 2.03059 D58 -0.01890 0.00000 0.00000 -0.00001 0.00000 -0.01890 D59 2.22934 -0.00301 0.00000 -0.01713 -0.01733 2.21201 D60 -0.01709 -0.00001 0.00000 0.00066 0.00065 -0.01644 D61 -2.08190 0.00241 0.00000 0.01616 0.01597 -2.06593 D62 0.02362 0.00003 0.00000 -0.00093 -0.00088 0.02274 D63 1.94169 -0.00120 0.00000 -0.05213 -0.05318 1.88851 D64 -1.95328 -0.00115 0.00000 0.04887 0.04899 -1.90429 D65 -1.83420 0.00144 0.00000 0.05058 0.05146 -1.78274 D66 0.08387 0.00021 0.00000 -0.00062 -0.00083 0.08303 D67 2.47208 0.00027 0.00000 0.10038 0.10134 2.57342 D68 1.96316 0.00139 0.00000 -0.04580 -0.04584 1.91732 D69 -2.40196 0.00016 0.00000 -0.09700 -0.09813 -2.50009 D70 -0.01375 0.00021 0.00000 0.00400 0.00404 -0.00971 D71 2.09158 -0.00762 0.00000 -0.05151 -0.05115 2.04044 D72 -1.21959 -0.00024 0.00000 0.01514 0.01547 -1.20412 D73 -2.37846 -0.00467 0.00000 -0.12631 -0.12668 -2.50513 D74 0.59356 0.00271 0.00000 -0.05967 -0.06006 0.53350 D75 0.10625 -0.00231 0.00000 -0.01975 -0.02003 0.08623 D76 3.07827 0.00507 0.00000 0.04690 0.04659 3.12486 D77 -2.12481 0.00804 0.00000 0.05664 0.05628 -2.06853 D78 1.18750 0.00050 0.00000 -0.01030 -0.01059 1.17691 D79 -0.08414 0.00216 0.00000 0.01368 0.01379 -0.07035 D80 -3.05502 -0.00538 0.00000 -0.05327 -0.05308 -3.10810 D81 2.30334 0.00494 0.00000 0.12674 0.12711 2.43045 D82 -0.66754 -0.00260 0.00000 0.05980 0.06025 -0.60729 D83 -0.16087 0.00341 0.00000 0.02960 0.02977 -0.13110 D84 3.10985 -0.00186 0.00000 -0.01916 -0.01973 3.09011 D85 0.15263 -0.00339 0.00000 -0.02744 -0.02752 0.12511 D86 -3.12051 0.00206 0.00000 0.02231 0.02286 -3.09765 Item Value Threshold Converged? Maximum Force 0.050162 0.000450 NO RMS Force 0.009515 0.000300 NO Maximum Displacement 0.238571 0.001800 NO RMS Displacement 0.042626 0.001200 NO Predicted change in Energy=-7.209474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987526 -0.697199 1.470453 2 1 0 0.772845 -1.257017 2.381496 3 6 0 0.973001 0.696313 1.451418 4 1 0 0.759684 1.278269 2.348438 5 6 0 1.344423 -1.372321 0.293470 6 1 0 1.109402 -2.428926 0.178469 7 6 0 1.293914 1.347011 0.243170 8 1 0 1.099187 2.415502 0.145354 9 6 0 2.386596 -0.773084 -0.579783 10 1 0 3.355382 -1.111739 -0.111202 11 1 0 2.362225 -1.192814 -1.616881 12 6 0 2.370968 0.751094 -0.596456 13 1 0 2.355367 1.145306 -1.643492 14 1 0 3.322436 1.120648 -0.118014 15 6 0 -0.316189 -0.690936 -0.978263 16 1 0 0.053090 -1.257182 -1.825425 17 6 0 -0.301970 0.721020 -0.943676 18 1 0 0.013917 1.303631 -1.806317 19 6 0 -1.483361 -1.139425 -0.211847 20 6 0 -1.477608 1.144362 -0.160843 21 8 0 -2.218880 -0.001036 0.176694 22 8 0 -1.968422 2.215046 0.159442 23 8 0 -1.983391 -2.216428 0.071727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090634 0.000000 3 C 1.393718 2.172696 0.000000 4 H 2.173763 2.535537 1.090331 0.000000 5 C 1.403016 2.167913 2.399593 3.404474 0.000000 6 H 2.164013 2.517929 3.377295 4.309799 1.088519 7 C 2.403933 3.409532 1.409345 2.173081 2.720266 8 H 3.384858 4.312102 2.162714 2.502427 3.798642 9 C 2.483269 3.406986 2.878048 3.928025 1.485860 10 H 2.877536 3.592234 3.374399 4.301118 2.067756 11 H 3.415708 4.303170 3.861762 4.939448 2.172001 12 C 2.878121 3.931247 2.480141 3.398022 2.520844 13 H 3.868135 4.947328 3.419210 4.301092 3.333508 14 H 3.358512 4.289669 2.857100 3.560327 3.208855 15 C 2.774153 3.576929 3.080556 4.012757 2.199823 16 H 3.471248 4.268047 3.924294 4.934463 2.484052 17 C 3.082558 4.015548 2.713418 3.503663 2.936532 18 H 3.960866 4.966957 3.449857 4.221232 3.652407 19 C 3.021752 3.439436 3.488568 4.175112 2.882005 20 C 3.482724 4.158684 2.967427 3.364506 3.808406 21 O 3.526967 3.922889 3.507039 3.901915 3.819842 22 O 4.351730 4.950484 3.553551 3.621025 4.884886 23 O 3.618127 3.721873 4.373541 4.992072 3.440354 6 7 8 9 10 6 H 0.000000 7 C 3.780996 0.000000 8 H 4.844551 1.090485 0.000000 9 C 2.224406 2.523096 3.514303 0.000000 10 H 2.619793 3.228108 4.194956 1.128185 0.000000 11 H 2.514124 3.324424 4.209594 1.119079 1.805548 12 C 3.507789 1.490012 2.222152 1.524350 2.162103 13 H 4.200845 2.174135 2.528113 2.193780 2.905545 14 H 4.193435 2.072824 2.586280 2.162233 2.232641 15 C 2.528032 2.870115 3.593851 2.733236 3.795958 16 H 2.550366 3.549726 4.297313 2.689093 3.723553 17 C 3.629509 2.085021 2.453670 3.097281 4.174714 18 H 4.367087 2.416748 2.494612 3.383303 4.457893 19 C 2.921914 3.755351 4.408475 3.904632 4.839869 20 C 4.424493 2.808136 2.889538 4.334073 5.333877 21 O 4.119722 3.763160 4.104901 4.730616 5.691128 22 O 5.571341 3.376882 3.074184 5.333063 6.283600 23 O 3.101922 4.844400 5.564394 4.648063 5.454933 11 12 13 14 15 11 H 0.000000 12 C 2.195478 0.000000 13 H 2.338281 1.118897 0.000000 14 H 2.919026 1.127283 1.806353 0.000000 15 C 2.798860 3.073441 3.309309 4.154691 0.000000 16 H 2.319427 3.303952 3.332496 4.388388 1.083828 17 C 3.348716 2.695564 2.780504 3.738681 1.412451 18 H 3.432591 2.706428 2.352439 3.718891 2.184706 19 C 4.094571 4.310202 4.690996 5.311537 1.466570 20 C 4.725120 3.893065 4.109738 4.800294 2.320645 21 O 5.061993 4.714888 5.054792 5.661379 2.330263 22 O 5.789935 4.641643 4.805213 5.409979 3.531145 23 O 4.773213 5.311600 5.750482 6.270875 2.491820 16 17 18 19 20 16 H 0.000000 17 C 2.194728 0.000000 18 H 2.561185 1.087828 0.000000 19 C 2.231184 2.322179 3.279131 0.000000 20 C 3.298679 1.474507 2.226566 2.284364 0.000000 21 O 3.278449 2.334768 3.258815 1.409922 1.405473 22 O 4.481359 2.495205 2.936759 3.409636 1.220592 23 O 2.943907 3.533669 4.461737 1.220811 3.406584 21 22 23 21 O 0.000000 22 O 2.230257 0.000000 23 O 2.230344 4.432367 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 0.989381 -0.667949 1.466909 2 1 0 0.780350 -1.217475 2.385500 3 6 0 0.962303 0.724999 1.429312 4 1 0 0.744352 1.316924 2.318662 5 6 0 1.351559 -1.355472 0.298751 6 1 0 1.125980 -2.415586 0.198028 7 6 0 1.276546 1.362384 0.212247 8 1 0 1.072147 2.427681 0.100350 9 6 0 2.387718 -0.758590 -0.583228 10 1 0 3.359822 -1.082242 -0.110933 11 1 0 2.366438 -1.192315 -1.614620 12 6 0 2.358363 0.765029 -0.620204 13 1 0 2.338522 1.145086 -1.672389 14 1 0 3.306784 1.149469 -0.147476 15 6 0 -0.315960 -0.706063 -0.980653 16 1 0 0.057838 -1.280214 -1.820480 17 6 0 -0.314425 0.706299 -0.964901 18 1 0 -0.004366 1.280171 -1.835477 19 6 0 -1.478541 -1.154765 -0.207413 20 6 0 -1.493307 1.129458 -0.186861 21 8 0 -2.224017 -0.017955 0.166495 22 8 0 -1.993524 2.199863 0.119509 23 8 0 -1.968670 -2.232342 0.090882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560120 0.8368157 0.6401710 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 467.0904282970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000211 0.004609 0.000723 Ang= 0.54 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) = -0.436454038987E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 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 0.011481275 0.014881306 0.000684726 2 1 -0.008920940 -0.002579393 0.003639402 3 6 0.011755651 -0.014505251 0.000209126 4 1 -0.009011953 0.002483132 0.003701752 5 6 -0.023906647 0.014048793 -0.015259419 6 1 0.002572809 -0.009263687 0.000053960 7 6 -0.020447693 -0.013202963 -0.012053383 8 1 0.002097180 0.008692865 -0.000382389 9 6 0.005375931 -0.000418183 0.004452467 10 1 0.003844972 0.000395603 -0.003662095 11 1 -0.002447069 0.000838271 -0.000091561 12 6 0.004624159 0.000539769 0.004287712 13 1 -0.002449500 -0.000826624 -0.000100151 14 1 0.003963149 -0.000434165 -0.003526249 15 6 0.023754609 -0.011893040 0.006871311 16 1 0.003575190 -0.007292589 -0.003302408 17 6 0.021343217 0.011708113 0.004001976 18 1 0.003615453 0.007273776 -0.003043450 19 6 -0.014885532 -0.003997137 -0.002559635 20 6 -0.014761125 0.004057933 -0.002498950 21 8 -0.003994733 -0.000434788 0.013662674 22 8 0.001396228 0.001214414 0.002506935 23 8 0.001425368 -0.001286155 0.002407647 ------------------------------------------------------------------- Cartesian Forces: Max 0.023906647 RMS 0.008676459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016730265 RMS 0.003681059 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06158 0.00020 0.00202 0.00540 0.00958 Eigenvalues --- 0.01103 0.01322 0.01417 0.01865 0.02208 Eigenvalues --- 0.02247 0.02649 0.02859 0.03232 0.03553 Eigenvalues --- 0.03590 0.03740 0.04152 0.04212 0.04417 Eigenvalues --- 0.04544 0.04603 0.04957 0.05260 0.06136 Eigenvalues --- 0.06282 0.07322 0.07555 0.07978 0.08119 Eigenvalues --- 0.08793 0.10173 0.10202 0.10457 0.12338 Eigenvalues --- 0.13643 0.15789 0.17153 0.18149 0.28021 Eigenvalues --- 0.31592 0.32335 0.32438 0.33172 0.36075 Eigenvalues --- 0.37828 0.39644 0.39930 0.40491 0.41199 Eigenvalues --- 0.41569 0.41897 0.42505 0.43567 0.44290 Eigenvalues --- 0.45414 0.49162 0.49890 0.54882 0.60928 Eigenvalues --- 0.72918 1.19485 1.20703 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D6 D69 1 0.57556 0.53591 0.13944 -0.13747 -0.13486 D67 D81 D12 D73 D9 1 0.13439 0.12571 0.12396 -0.12340 -0.12161 RFO step: Lambda0=5.029413347D-03 Lambda=-1.43336305D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05459632 RMS(Int)= 0.00295335 Iteration 2 RMS(Cart)= 0.00284068 RMS(Int)= 0.00083793 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00083790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06100 0.00612 0.00000 0.01611 0.01611 2.07711 R2 2.63375 -0.01059 0.00000 0.01496 0.01582 2.64957 R3 2.65132 0.00385 0.00000 -0.01605 -0.01577 2.63555 R4 2.06043 0.00613 0.00000 0.01660 0.01660 2.07703 R5 2.66328 0.00333 0.00000 -0.02837 -0.02784 2.63544 R6 2.05700 0.00843 0.00000 0.02446 0.02446 2.08146 R7 2.80787 0.00471 0.00000 0.00802 0.00794 2.81581 R8 4.15706 -0.01673 0.00000 -0.04881 -0.04877 4.10830 R9 2.06072 0.00818 0.00000 0.01971 0.01971 2.08043 R10 2.81572 0.00448 0.00000 -0.00075 -0.00080 2.81492 R11 3.94012 -0.01434 0.00000 0.13819 0.13772 4.07784 R12 2.13196 0.00166 0.00000 -0.00098 -0.00098 2.13098 R13 2.11475 -0.00018 0.00000 0.00324 0.00324 2.11800 R14 2.88060 0.00022 0.00000 -0.00043 -0.00059 2.88002 R15 2.11441 -0.00016 0.00000 0.00331 0.00331 2.11772 R16 2.13026 0.00171 0.00000 0.00095 0.00095 2.13121 R17 2.04814 0.00761 0.00000 0.01726 0.01726 2.06539 R18 2.66915 0.01271 0.00000 -0.00619 -0.00630 2.66285 R19 2.77142 0.01609 0.00000 0.03487 0.03476 2.80618 R20 2.05570 0.00736 0.00000 0.00947 0.00947 2.06516 R21 2.78641 0.01610 0.00000 0.02443 0.02489 2.81130 R22 2.66437 0.00630 0.00000 -0.00089 -0.00156 2.66281 R23 2.30700 0.00111 0.00000 -0.00057 -0.00057 2.30643 R24 2.65596 0.00649 0.00000 0.00579 0.00550 2.66146 R25 2.30658 0.00116 0.00000 -0.00041 -0.00041 2.30617 A1 2.12067 -0.00152 0.00000 -0.01003 -0.01327 2.10740 A2 2.09883 0.00067 0.00000 0.01489 0.01152 2.11035 A3 2.06271 0.00099 0.00000 0.00051 -0.00023 2.06249 A4 2.12288 -0.00152 0.00000 -0.01140 -0.01471 2.10817 A5 2.06119 0.00101 0.00000 0.00038 -0.00004 2.06114 A6 2.09836 0.00064 0.00000 0.01567 0.01223 2.11060 A7 2.09531 0.00035 0.00000 0.00385 0.00395 2.09926 A8 2.06847 -0.00009 0.00000 0.01976 0.01959 2.08807 A9 1.71520 0.00038 0.00000 -0.00894 -0.00847 1.70672 A10 2.07238 -0.00057 0.00000 -0.02488 -0.02488 2.04750 A11 1.64747 -0.00041 0.00000 0.01024 0.00993 1.65740 A12 1.63564 0.00099 0.00000 0.00164 0.00186 1.63750 A13 2.08131 0.00028 0.00000 0.01324 0.01232 2.09364 A14 2.05222 0.00015 0.00000 0.03461 0.03374 2.08596 A15 1.74680 0.00008 0.00000 -0.03818 -0.03742 1.70938 A16 2.06055 -0.00063 0.00000 -0.01725 -0.01823 2.04232 A17 1.67744 -0.00032 0.00000 -0.00241 -0.00276 1.67468 A18 1.68347 0.00068 0.00000 -0.02938 -0.02880 1.65467 A19 1.81021 0.00457 0.00000 0.04972 0.04958 1.85980 A20 1.95856 -0.00167 0.00000 -0.02731 -0.02729 1.93127 A21 1.98503 -0.00129 0.00000 -0.00204 -0.00237 1.98266 A22 1.86610 -0.00067 0.00000 -0.00598 -0.00562 1.86048 A23 1.88966 -0.00175 0.00000 -0.00094 -0.00132 1.88834 A24 1.94407 0.00105 0.00000 -0.00847 -0.00900 1.93507 A25 1.98356 -0.00120 0.00000 -0.00039 -0.00056 1.98300 A26 1.95662 -0.00156 0.00000 -0.02146 -0.02174 1.93489 A27 1.81299 0.00435 0.00000 0.04123 0.04134 1.85434 A28 1.94192 0.00089 0.00000 -0.00987 -0.01005 1.93186 A29 1.89072 -0.00164 0.00000 0.00081 0.00031 1.89103 A30 1.86861 -0.00063 0.00000 -0.00631 -0.00606 1.86255 A31 1.60364 -0.00137 0.00000 -0.04978 -0.04987 1.55377 A32 1.86281 -0.00038 0.00000 0.01794 0.01771 1.88052 A33 1.77618 0.00135 0.00000 -0.02592 -0.02591 1.75027 A34 2.13883 0.00253 0.00000 0.04249 0.04223 2.18106 A35 2.11749 0.00029 0.00000 -0.00133 -0.00327 2.11423 A36 1.87645 -0.00243 0.00000 -0.00648 -0.00622 1.87023 A37 1.89840 -0.00110 0.00000 -0.02372 -0.02393 1.87447 A38 1.63919 -0.00129 0.00000 -0.06208 -0.06013 1.57905 A39 1.79451 0.00159 0.00000 -0.02897 -0.02923 1.76529 A40 2.11635 0.00276 0.00000 0.06257 0.06017 2.17652 A41 1.86709 -0.00250 0.00000 -0.00052 -0.00152 1.86558 A42 2.09297 0.00043 0.00000 0.01563 0.01152 2.10449 A43 1.88838 0.00308 0.00000 0.01306 0.01209 1.90047 A44 2.37049 -0.00185 0.00000 -0.01541 -0.01600 2.35450 A45 2.02041 -0.00092 0.00000 0.00810 0.00756 2.02797 A46 1.89024 0.00307 0.00000 0.01126 0.01106 1.90130 A47 2.36280 -0.00182 0.00000 -0.00936 -0.01042 2.35239 A48 2.02614 -0.00093 0.00000 0.00416 0.00312 2.02925 A49 1.89303 -0.00077 0.00000 -0.00732 -0.00807 1.88496 D1 0.01428 -0.00015 0.00000 -0.01325 -0.01333 0.00096 D2 3.11429 0.00354 0.00000 0.11569 0.11428 -3.05461 D3 -3.07992 -0.00381 0.00000 -0.14389 -0.14248 3.06079 D4 0.02009 -0.00012 0.00000 -0.01495 -0.01487 0.00523 D5 0.34027 -0.00384 0.00000 -0.16539 -0.16586 0.17441 D6 -2.47276 -0.00266 0.00000 -0.15643 -0.15664 -2.62940 D7 2.08551 -0.00400 0.00000 -0.15780 -0.15836 1.92715 D8 -2.84810 -0.00030 0.00000 -0.03714 -0.03718 -2.88528 D9 0.62206 0.00088 0.00000 -0.02819 -0.02796 0.59410 D10 -1.10286 -0.00046 0.00000 -0.02956 -0.02968 -1.13254 D11 2.93087 -0.00009 0.00000 -0.01341 -0.01436 2.91651 D12 -0.65976 -0.00072 0.00000 0.05472 0.05496 -0.60480 D13 1.13465 0.00016 0.00000 0.00884 0.00844 1.14309 D14 -0.25170 0.00349 0.00000 0.11299 0.11277 -0.13893 D15 2.44086 0.00286 0.00000 0.18112 0.18209 2.62295 D16 -2.04791 0.00374 0.00000 0.13524 0.13557 -1.91234 D17 1.45485 -0.00001 0.00000 0.05439 0.05428 1.50913 D18 -2.82045 0.00102 0.00000 0.06288 0.06230 -2.75815 D19 -0.59375 -0.00009 0.00000 0.02565 0.02531 -0.56843 D20 -1.36255 0.00098 0.00000 0.05788 0.05803 -1.30451 D21 0.64533 0.00201 0.00000 0.06637 0.06606 0.71139 D22 2.87204 0.00090 0.00000 0.02914 0.02907 2.90111 D23 -3.05681 0.00098 0.00000 0.04853 0.04905 -3.00776 D24 -1.04893 0.00200 0.00000 0.05701 0.05707 -0.99186 D25 1.17778 0.00090 0.00000 0.01979 0.02008 1.19786 D26 -3.13954 0.00114 0.00000 0.04625 0.04565 -3.09389 D27 0.96398 -0.00095 0.00000 0.01553 0.01557 0.97955 D28 -1.00049 0.00130 0.00000 0.02706 0.02718 -0.97331 D29 -1.02339 0.00148 0.00000 0.05083 0.05030 -0.97309 D30 3.08013 -0.00061 0.00000 0.02011 0.02022 3.10035 D31 1.11566 0.00164 0.00000 0.03165 0.03183 1.14749 D32 1.05747 0.00097 0.00000 0.02711 0.02659 1.08406 D33 -1.12219 -0.00111 0.00000 -0.00360 -0.00349 -1.12569 D34 -3.08667 0.00114 0.00000 0.00793 0.00812 -3.07855 D35 0.63334 -0.00010 0.00000 -0.05367 -0.05382 0.57951 D36 2.85415 -0.00122 0.00000 -0.08604 -0.08604 2.76811 D37 -1.41753 -0.00022 0.00000 -0.08011 -0.08042 -1.49795 D38 -2.95186 -0.00048 0.00000 0.02141 0.02101 -2.93085 D39 -0.73104 -0.00160 0.00000 -0.01097 -0.01121 -0.74225 D40 1.28046 -0.00061 0.00000 -0.00503 -0.00559 1.27487 D41 -1.19834 -0.00061 0.00000 -0.00160 -0.00135 -1.19969 D42 1.02248 -0.00173 0.00000 -0.03397 -0.03357 0.98891 D43 3.03398 -0.00074 0.00000 -0.02804 -0.02795 3.00603 D44 -1.00570 0.00094 0.00000 -0.00761 -0.00813 -1.01384 D45 3.09701 -0.00115 0.00000 -0.04036 -0.04104 3.05598 D46 0.96962 -0.00156 0.00000 -0.03104 -0.03146 0.93816 D47 -3.12121 0.00073 0.00000 -0.01185 -0.01197 -3.13318 D48 0.98151 -0.00137 0.00000 -0.04460 -0.04488 0.93663 D49 -1.14589 -0.00178 0.00000 -0.03528 -0.03530 -1.18118 D50 1.08112 0.00130 0.00000 0.01173 0.01210 1.09322 D51 -1.09935 -0.00079 0.00000 -0.02102 -0.02081 -1.12015 D52 3.05645 -0.00120 0.00000 -0.01171 -0.01123 3.04522 D53 -0.02217 0.00017 0.00000 0.01717 0.01687 -0.00530 D54 -2.25062 0.00254 0.00000 0.05535 0.05510 -2.19551 D55 1.98307 0.00380 0.00000 0.06821 0.06797 2.05105 D56 -2.02415 -0.00360 0.00000 -0.04223 -0.04232 -2.06646 D57 2.03059 -0.00123 0.00000 -0.00406 -0.00408 2.02652 D58 -0.01890 0.00003 0.00000 0.00881 0.00879 -0.01011 D59 2.21201 -0.00232 0.00000 -0.02951 -0.02963 2.18239 D60 -0.01644 0.00005 0.00000 0.00867 0.00861 -0.00782 D61 -2.06593 0.00131 0.00000 0.02153 0.02148 -2.04445 D62 0.02274 -0.00001 0.00000 -0.00427 -0.00431 0.01843 D63 1.88851 -0.00100 0.00000 -0.06797 -0.06972 1.81879 D64 -1.90429 -0.00015 0.00000 0.03998 0.04008 -1.86421 D65 -1.78274 0.00085 0.00000 0.02642 0.02699 -1.75575 D66 0.08303 -0.00014 0.00000 -0.03728 -0.03843 0.04461 D67 2.57342 0.00070 0.00000 0.07067 0.07138 2.64480 D68 1.91732 0.00032 0.00000 -0.02854 -0.02869 1.88863 D69 -2.50009 -0.00066 0.00000 -0.09224 -0.09410 -2.59419 D70 -0.00971 0.00018 0.00000 0.01571 0.01570 0.00600 D71 2.04044 -0.00265 0.00000 -0.04624 -0.04675 1.99369 D72 -1.20412 0.00152 0.00000 0.03059 0.03021 -1.17391 D73 -2.50513 -0.00334 0.00000 -0.12389 -0.12406 -2.62920 D74 0.53350 0.00083 0.00000 -0.04706 -0.04711 0.48639 D75 0.08623 -0.00194 0.00000 -0.05280 -0.05336 0.03287 D76 3.12486 0.00223 0.00000 0.02403 0.02360 -3.13473 D77 -2.06853 0.00322 0.00000 0.06660 0.06673 -2.00180 D78 1.17691 -0.00111 0.00000 -0.01231 -0.01188 1.16503 D79 -0.07035 0.00172 0.00000 0.02722 0.02733 -0.04302 D80 -3.10810 -0.00262 0.00000 -0.05168 -0.05128 3.12381 D81 2.43045 0.00361 0.00000 0.15448 0.15363 2.58408 D82 -0.60729 -0.00073 0.00000 0.07557 0.07502 -0.53227 D83 -0.13110 0.00302 0.00000 0.07099 0.07122 -0.05988 D84 3.09011 -0.00008 0.00000 0.01324 0.01213 3.10225 D85 0.12511 -0.00294 0.00000 -0.06130 -0.06145 0.06365 D86 -3.09765 0.00033 0.00000 -0.00066 -0.00027 -3.09792 Item Value Threshold Converged? Maximum Force 0.016730 0.000450 NO RMS Force 0.003681 0.000300 NO Maximum Displacement 0.361263 0.001800 NO RMS Displacement 0.054409 0.001200 NO Predicted change in Energy=-6.762291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952014 -0.694230 1.450728 2 1 0 0.581673 -1.250856 2.323173 3 6 0 0.955607 0.707838 1.443747 4 1 0 0.589164 1.275724 2.310513 5 6 0 1.336396 -1.359468 0.286760 6 1 0 1.122020 -2.432872 0.164005 7 6 0 1.337513 1.357796 0.270440 8 1 0 1.152369 2.436818 0.154481 9 6 0 2.389296 -0.768311 -0.586296 10 1 0 3.379916 -1.120767 -0.178771 11 1 0 2.310413 -1.171434 -1.629105 12 6 0 2.392227 0.755715 -0.592086 13 1 0 2.322970 1.147768 -1.639630 14 1 0 3.379282 1.110407 -0.177571 15 6 0 -0.296566 -0.694903 -0.985301 16 1 0 0.105092 -1.313182 -1.792124 17 6 0 -0.303325 0.714158 -0.974516 18 1 0 0.057289 1.344375 -1.791263 19 6 0 -1.460096 -1.144707 -0.179696 20 6 0 -1.469933 1.134503 -0.152617 21 8 0 -2.171517 -0.012842 0.265629 22 8 0 -1.933323 2.208121 0.196561 23 8 0 -1.918336 -2.229557 0.140872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099157 0.000000 3 C 1.402090 2.179381 0.000000 4 H 2.179818 2.526623 1.099117 0.000000 5 C 1.394673 2.174484 2.399453 3.405608 0.000000 6 H 2.169662 2.520148 3.395511 4.317999 1.101464 7 C 2.398437 3.404420 1.394613 2.174548 2.717313 8 H 3.394681 4.316000 2.165708 2.512730 3.803045 9 C 2.494140 3.459098 2.890597 3.976186 1.490064 10 H 2.954981 3.755903 3.442911 4.441621 2.109424 11 H 3.399756 4.314551 3.848321 4.946905 2.157453 12 C 2.889575 3.975320 2.492144 3.456374 2.522132 13 H 3.850037 4.948668 3.401533 4.315794 3.312180 14 H 3.435070 4.433498 2.943626 3.742011 3.238714 15 C 2.737369 3.467908 3.071790 3.940847 2.174017 16 H 3.408293 4.143269 3.908805 4.875283 2.416611 17 C 3.072660 3.939449 2.726343 3.450117 2.929066 18 H 3.932804 4.892728 3.417228 4.136686 3.642123 19 C 2.946097 3.231787 3.450089 4.032257 2.843250 20 C 3.432317 4.003568 2.934905 3.213539 3.780003 21 O 3.409573 3.653248 3.418515 3.669238 3.757565 22 O 4.280391 4.776213 3.486007 3.420687 4.840133 23 O 3.508825 3.459817 4.311069 4.825131 3.372182 6 7 8 9 10 6 H 0.000000 7 C 3.798280 0.000000 8 H 4.869794 1.100915 0.000000 9 C 2.222544 2.522018 3.514483 0.000000 10 H 2.633858 3.242912 4.210634 1.127665 0.000000 11 H 2.493742 3.309352 4.188284 1.120795 1.802739 12 C 3.514568 1.489589 2.218269 1.524040 2.160450 13 H 4.185255 2.159538 2.500158 2.187526 2.897843 14 H 4.215060 2.104932 2.613191 2.162570 2.231175 15 C 2.520680 2.908724 3.634033 2.716331 3.787924 16 H 2.472709 3.592653 4.352994 2.639791 3.655735 17 C 3.637532 2.157900 2.522149 3.098167 4.191232 18 H 4.384555 2.426885 2.485669 3.369517 4.440372 19 C 2.905999 3.780444 4.445668 3.889064 4.840071 20 C 4.420932 2.847909 2.943943 4.324630 5.348641 21 O 4.088308 3.767222 4.130545 4.700800 5.678326 22 O 5.556528 3.380367 3.094441 5.306322 6.281153 23 O 3.047234 4.846281 5.586096 4.606485 5.422458 11 12 13 14 15 11 H 0.000000 12 C 2.189978 0.000000 13 H 2.319259 1.120647 0.000000 14 H 2.907959 1.127788 1.804108 0.000000 15 C 2.727253 3.080345 3.268876 4.174139 0.000000 16 H 2.215877 3.309293 3.316400 4.381882 1.092960 17 C 3.288704 2.722863 2.743687 3.788632 1.409119 18 H 3.381147 2.690071 2.279244 3.700592 2.221136 19 C 4.039584 4.315329 4.658158 5.339019 1.484966 20 C 4.667802 3.905496 4.074002 4.849339 2.327419 21 O 5.002005 4.706816 5.017712 5.680623 2.354883 22 O 5.723963 4.630533 4.755205 5.437713 3.536004 23 O 4.704759 5.294340 5.706591 6.270687 2.500712 16 17 18 19 20 16 H 0.000000 17 C 2.223825 0.000000 18 H 2.657987 1.092837 0.000000 19 C 2.253468 2.329213 3.330936 0.000000 20 C 3.340636 1.487676 2.249803 2.279392 0.000000 21 O 3.332893 2.357250 3.322713 1.409096 1.408386 22 O 4.528750 2.502047 2.942795 3.406900 1.220374 23 O 2.944567 3.538051 4.517658 1.220511 3.406479 21 22 23 21 O 0.000000 22 O 2.234767 0.000000 23 O 2.234612 4.438053 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 0.893325 -0.677030 1.456748 2 1 0 0.499058 -1.223681 2.325006 3 6 0 0.898599 0.724872 1.434383 4 1 0 0.509578 1.302598 2.284650 5 6 0 1.308169 -1.355405 0.310962 6 1 0 1.096030 -2.429937 0.194345 7 6 0 1.312618 1.361510 0.264671 8 1 0 1.131809 2.439324 0.131863 9 6 0 2.384801 -0.774756 -0.539920 10 1 0 3.363724 -1.123440 -0.102020 11 1 0 2.333568 -1.189335 -1.579958 12 6 0 2.389510 0.749110 -0.562460 13 1 0 2.348872 1.129597 -1.615754 14 1 0 3.365435 1.107611 -0.125477 15 6 0 -0.289277 -0.703708 -1.011840 16 1 0 0.133279 -1.331187 -1.800686 17 6 0 -0.294823 0.705392 -1.016803 18 1 0 0.088301 1.326253 -1.830461 19 6 0 -1.474534 -1.143674 -0.232918 20 6 0 -1.482668 1.135703 -0.231286 21 8 0 -2.196470 -0.006404 0.180576 22 8 0 -1.954140 2.213475 0.093419 23 8 0 -1.942386 -2.224558 0.087165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532246 0.8496370 0.6473191 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 467.7821831424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000091 0.009715 0.003642 Ang= 1.19 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) = -0.499998959083E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 0.005433723 0.006386729 0.000503523 2 1 -0.003473920 0.000247333 -0.000911114 3 6 0.004752408 -0.007546246 0.001074215 4 1 -0.003404431 -0.000293665 -0.000827755 5 6 -0.007317318 0.003254869 -0.003761640 6 1 0.002923743 -0.000912558 0.001458507 7 6 -0.006375573 -0.001550705 -0.003426418 8 1 0.001865623 0.001225646 0.000598991 9 6 0.001842939 -0.000468402 0.002833224 10 1 0.000300102 -0.000660271 -0.001201336 11 1 -0.000573385 0.000814522 -0.000305625 12 6 0.001575283 -0.000134577 0.002039052 13 1 -0.000917992 -0.000519190 -0.000169139 14 1 0.000523397 0.000320481 -0.001524276 15 6 0.003280080 -0.000226234 -0.000182398 16 1 -0.000217469 -0.001369563 0.000741785 17 6 0.002053666 -0.000558511 0.000170189 18 1 0.001531222 0.001825870 0.001315598 19 6 -0.002467419 -0.000891156 -0.001244022 20 6 -0.002174250 0.001050944 -0.001492636 21 8 0.001036417 0.000046024 0.003851014 22 8 -0.000169264 0.000269177 0.000222015 23 8 -0.000027584 -0.000310519 0.000238249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007546246 RMS 0.002436695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006655436 RMS 0.000893482 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06005 0.00142 0.00205 0.00573 0.00948 Eigenvalues --- 0.01103 0.01315 0.01413 0.01874 0.02206 Eigenvalues --- 0.02239 0.02639 0.02847 0.03233 0.03552 Eigenvalues --- 0.03617 0.03729 0.04143 0.04200 0.04374 Eigenvalues --- 0.04530 0.04584 0.04927 0.05246 0.06117 Eigenvalues --- 0.06271 0.07310 0.07534 0.07973 0.08110 Eigenvalues --- 0.08763 0.09993 0.10020 0.10196 0.12281 Eigenvalues --- 0.13537 0.15695 0.16980 0.18077 0.27997 Eigenvalues --- 0.31565 0.32335 0.32436 0.33168 0.36054 Eigenvalues --- 0.37751 0.39603 0.39914 0.40466 0.41185 Eigenvalues --- 0.41568 0.41887 0.42491 0.43560 0.44263 Eigenvalues --- 0.45364 0.49140 0.49849 0.54851 0.60954 Eigenvalues --- 0.72898 1.19481 1.20702 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 0.56088 0.55724 -0.13804 0.13740 -0.13563 D15 D81 D73 D9 D12 1 0.13542 0.12332 -0.12330 -0.12309 0.12245 RFO step: Lambda0=1.350548366D-04 Lambda=-2.68037696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02918688 RMS(Int)= 0.00083876 Iteration 2 RMS(Cart)= 0.00079797 RMS(Int)= 0.00023299 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00023299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07711 0.00032 0.00000 0.00259 0.00259 2.07969 R2 2.64957 -0.00666 0.00000 -0.01203 -0.01182 2.63774 R3 2.63555 -0.00080 0.00000 -0.00576 -0.00567 2.62988 R4 2.07703 0.00033 0.00000 0.00249 0.00249 2.07952 R5 2.63544 0.00030 0.00000 -0.00158 -0.00148 2.63396 R6 2.08146 0.00016 0.00000 0.00181 0.00181 2.08328 R7 2.81581 0.00010 0.00000 0.00014 0.00008 2.81590 R8 4.10830 -0.00214 0.00000 0.01002 0.00998 4.11828 R9 2.08043 0.00082 0.00000 0.00414 0.00414 2.08457 R10 2.81492 0.00061 0.00000 0.00397 0.00393 2.81884 R11 4.07784 -0.00307 0.00000 -0.02815 -0.02816 4.04968 R12 2.13098 0.00004 0.00000 -0.00229 -0.00229 2.12869 R13 2.11800 0.00003 0.00000 0.00236 0.00236 2.12036 R14 2.88002 -0.00033 0.00000 -0.00104 -0.00116 2.87886 R15 2.11772 0.00003 0.00000 0.00257 0.00257 2.12029 R16 2.13121 0.00000 0.00000 -0.00323 -0.00323 2.12798 R17 2.06539 0.00015 0.00000 -0.00038 -0.00038 2.06501 R18 2.66285 0.00059 0.00000 -0.00512 -0.00516 2.65769 R19 2.80618 0.00223 0.00000 0.00738 0.00745 2.81363 R20 2.06516 0.00057 0.00000 0.00259 0.00259 2.06776 R21 2.81130 0.00205 0.00000 0.00735 0.00731 2.81861 R22 2.66281 0.00076 0.00000 0.00085 0.00085 2.66366 R23 2.30643 0.00035 0.00000 0.00001 0.00001 2.30645 R24 2.66146 0.00072 0.00000 -0.00059 -0.00066 2.66081 R25 2.30617 0.00036 0.00000 0.00018 0.00018 2.30635 A1 2.10740 -0.00073 0.00000 -0.00374 -0.00496 2.10244 A2 2.11035 -0.00022 0.00000 -0.00323 -0.00445 2.10590 A3 2.06249 0.00085 0.00000 0.00144 0.00131 2.06379 A4 2.10817 -0.00072 0.00000 -0.00386 -0.00510 2.10308 A5 2.06114 0.00069 0.00000 0.00168 0.00154 2.06268 A6 2.11060 -0.00008 0.00000 -0.00370 -0.00494 2.10566 A7 2.09926 0.00020 0.00000 -0.00283 -0.00290 2.09636 A8 2.08807 -0.00008 0.00000 0.00548 0.00561 2.09367 A9 1.70672 -0.00056 0.00000 -0.01831 -0.01829 1.68843 A10 2.04750 -0.00041 0.00000 -0.01257 -0.01311 2.03439 A11 1.65740 0.00031 0.00000 0.03877 0.03892 1.69633 A12 1.63750 0.00116 0.00000 0.01001 0.01004 1.64754 A13 2.09364 0.00057 0.00000 -0.00001 -0.00015 2.09349 A14 2.08596 -0.00044 0.00000 0.00338 0.00350 2.08946 A15 1.70938 -0.00068 0.00000 -0.01199 -0.01196 1.69742 A16 2.04232 -0.00027 0.00000 -0.01284 -0.01319 2.02913 A17 1.67468 -0.00003 0.00000 0.03091 0.03101 1.70569 A18 1.65467 0.00110 0.00000 0.00691 0.00694 1.66161 A19 1.85980 0.00082 0.00000 0.01198 0.01188 1.87167 A20 1.93127 0.00000 0.00000 -0.00599 -0.00612 1.92515 A21 1.98266 -0.00061 0.00000 -0.00144 -0.00146 1.98120 A22 1.86048 -0.00026 0.00000 -0.00276 -0.00266 1.85783 A23 1.88834 0.00019 0.00000 0.01358 0.01355 1.90189 A24 1.93507 -0.00008 0.00000 -0.01373 -0.01386 1.92121 A25 1.98300 -0.00065 0.00000 -0.00197 -0.00201 1.98098 A26 1.93489 -0.00019 0.00000 -0.01230 -0.01244 1.92245 A27 1.85434 0.00104 0.00000 0.01852 0.01843 1.87277 A28 1.93186 0.00019 0.00000 -0.01059 -0.01079 1.92108 A29 1.89103 -0.00007 0.00000 0.01052 0.01044 1.90147 A30 1.86255 -0.00026 0.00000 -0.00223 -0.00209 1.86046 A31 1.55377 0.00003 0.00000 -0.01029 -0.01019 1.54358 A32 1.88052 -0.00060 0.00000 -0.00873 -0.00879 1.87173 A33 1.75027 0.00013 0.00000 -0.00638 -0.00635 1.74392 A34 2.18106 0.00080 0.00000 0.02273 0.02274 2.20380 A35 2.11423 -0.00043 0.00000 -0.00972 -0.00990 2.10433 A36 1.87023 -0.00016 0.00000 -0.00038 -0.00057 1.86966 A37 1.87447 0.00000 0.00000 0.00939 0.00938 1.88385 A38 1.57905 -0.00068 0.00000 -0.02853 -0.02857 1.55049 A39 1.76529 -0.00002 0.00000 -0.00763 -0.00759 1.75769 A40 2.17652 0.00087 0.00000 0.02045 0.02052 2.19704 A41 1.86558 -0.00017 0.00000 0.00087 0.00069 1.86626 A42 2.10449 -0.00030 0.00000 -0.00604 -0.00638 2.09812 A43 1.90047 0.00023 0.00000 0.00157 0.00130 1.90177 A44 2.35450 -0.00010 0.00000 -0.00093 -0.00084 2.35366 A45 2.02797 -0.00010 0.00000 -0.00035 -0.00026 2.02770 A46 1.90130 0.00033 0.00000 0.00160 0.00116 1.90247 A47 2.35239 -0.00003 0.00000 -0.00133 -0.00117 2.35122 A48 2.02925 -0.00028 0.00000 0.00006 0.00022 2.02947 A49 1.88496 -0.00016 0.00000 0.00011 -0.00043 1.88452 D1 0.00096 0.00002 0.00000 0.00383 0.00383 0.00479 D2 -3.05461 0.00144 0.00000 0.08108 0.08100 -2.97361 D3 3.06079 -0.00145 0.00000 -0.07266 -0.07257 2.98822 D4 0.00523 -0.00003 0.00000 0.00459 0.00460 0.00982 D5 0.17441 -0.00201 0.00000 -0.12138 -0.12144 0.05297 D6 -2.62940 -0.00093 0.00000 -0.08547 -0.08540 -2.71479 D7 1.92715 -0.00194 0.00000 -0.08751 -0.08743 1.83972 D8 -2.88528 -0.00051 0.00000 -0.04473 -0.04485 -2.93013 D9 0.59410 0.00056 0.00000 -0.00882 -0.00881 0.58529 D10 -1.13254 -0.00044 0.00000 -0.01086 -0.01085 -1.14338 D11 2.91651 0.00017 0.00000 0.03624 0.03636 2.95287 D12 -0.60480 -0.00030 0.00000 0.00532 0.00530 -0.59950 D13 1.14309 0.00048 0.00000 0.00706 0.00709 1.15019 D14 -0.13893 0.00164 0.00000 0.11361 0.11365 -0.02528 D15 2.62295 0.00116 0.00000 0.08269 0.08259 2.70555 D16 -1.91234 0.00194 0.00000 0.08444 0.08439 -1.82796 D17 1.50913 0.00028 0.00000 0.02854 0.02856 1.53769 D18 -2.75815 0.00043 0.00000 0.02892 0.02889 -2.72926 D19 -0.56843 -0.00014 0.00000 0.00461 0.00455 -0.56389 D20 -1.30451 0.00121 0.00000 0.06167 0.06157 -1.24294 D21 0.71139 0.00136 0.00000 0.06206 0.06191 0.77330 D22 2.90111 0.00079 0.00000 0.03775 0.03756 2.93867 D23 -3.00776 0.00030 0.00000 0.01413 0.01423 -2.99353 D24 -0.99186 0.00045 0.00000 0.01452 0.01457 -0.97729 D25 1.19786 -0.00013 0.00000 -0.00979 -0.00978 1.18808 D26 -3.09389 0.00041 0.00000 0.03040 0.03056 -3.06333 D27 0.97955 -0.00033 0.00000 0.01190 0.01195 0.99150 D28 -0.97331 -0.00001 0.00000 0.01782 0.01797 -0.95534 D29 -0.97309 0.00058 0.00000 0.03238 0.03223 -0.94086 D30 3.10035 -0.00016 0.00000 0.01388 0.01362 3.11397 D31 1.14749 0.00016 0.00000 0.01980 0.01964 1.16713 D32 1.08406 0.00036 0.00000 0.02572 0.02584 1.10989 D33 -1.12569 -0.00038 0.00000 0.00722 0.00723 -1.11846 D34 -3.07855 -0.00007 0.00000 0.01313 0.01325 -3.06530 D35 0.57951 -0.00022 0.00000 -0.01081 -0.01075 0.56876 D36 2.76811 -0.00062 0.00000 -0.03647 -0.03641 2.73170 D37 -1.49795 -0.00045 0.00000 -0.03492 -0.03496 -1.53291 D38 -2.93085 -0.00049 0.00000 -0.03823 -0.03808 -2.96893 D39 -0.74225 -0.00090 0.00000 -0.06389 -0.06373 -0.80598 D40 1.27487 -0.00073 0.00000 -0.06233 -0.06229 1.21259 D41 -1.19969 0.00001 0.00000 -0.00164 -0.00165 -1.20135 D42 0.98891 -0.00039 0.00000 -0.02730 -0.02731 0.96160 D43 3.00603 -0.00022 0.00000 -0.02575 -0.02586 2.98017 D44 -1.01384 0.00058 0.00000 0.00121 0.00119 -1.01264 D45 3.05598 -0.00008 0.00000 -0.01176 -0.01178 3.04420 D46 0.93816 0.00038 0.00000 0.00216 0.00191 0.94007 D47 -3.13318 0.00014 0.00000 -0.00332 -0.00313 -3.13631 D48 0.93663 -0.00052 0.00000 -0.01628 -0.01610 0.92053 D49 -1.18118 -0.00006 0.00000 -0.00236 -0.00242 -1.18360 D50 1.09322 0.00024 0.00000 0.00398 0.00405 1.09727 D51 -1.12015 -0.00042 0.00000 -0.00899 -0.00892 -1.12907 D52 3.04522 0.00004 0.00000 0.00493 0.00476 3.04998 D53 -0.00530 0.00007 0.00000 0.00439 0.00439 -0.00091 D54 -2.19551 0.00068 0.00000 0.03093 0.03091 -2.16460 D55 2.05105 0.00093 0.00000 0.03336 0.03341 2.08446 D56 -2.06646 -0.00071 0.00000 -0.01880 -0.01886 -2.08532 D57 2.02652 -0.00010 0.00000 0.00774 0.00766 2.03418 D58 -0.01011 0.00015 0.00000 0.01017 0.01016 0.00005 D59 2.18239 -0.00047 0.00000 -0.01582 -0.01579 2.16659 D60 -0.00782 0.00014 0.00000 0.01072 0.01073 0.00290 D61 -2.04445 0.00039 0.00000 0.01314 0.01322 -2.03122 D62 0.01843 0.00001 0.00000 -0.00620 -0.00622 0.01221 D63 1.81879 -0.00046 0.00000 -0.02629 -0.02645 1.79234 D64 -1.86421 0.00010 0.00000 -0.00190 -0.00188 -1.86609 D65 -1.75575 0.00006 0.00000 0.00337 0.00357 -1.75218 D66 0.04461 -0.00041 0.00000 -0.01672 -0.01665 0.02795 D67 2.64480 0.00015 0.00000 0.00767 0.00791 2.65271 D68 1.88863 -0.00017 0.00000 -0.01727 -0.01730 1.87134 D69 -2.59419 -0.00064 0.00000 -0.03736 -0.03752 -2.63172 D70 0.00600 -0.00008 0.00000 -0.01297 -0.01296 -0.00696 D71 1.99369 -0.00122 0.00000 -0.03278 -0.03286 1.96083 D72 -1.17391 -0.00010 0.00000 -0.01836 -0.01847 -1.19239 D73 -2.62920 -0.00120 0.00000 -0.05132 -0.05110 -2.68029 D74 0.48639 -0.00008 0.00000 -0.03691 -0.03671 0.44968 D75 0.03287 -0.00056 0.00000 -0.02048 -0.02050 0.01237 D76 -3.13473 0.00056 0.00000 -0.00607 -0.00612 -3.14085 D77 -2.00180 0.00075 0.00000 0.03488 0.03500 -1.96681 D78 1.16503 -0.00037 0.00000 0.01768 0.01779 1.18282 D79 -0.04302 0.00068 0.00000 0.04236 0.04242 -0.00061 D80 3.12381 -0.00043 0.00000 0.02517 0.02521 -3.13416 D81 2.58408 0.00165 0.00000 0.07531 0.07519 2.65927 D82 -0.53227 0.00054 0.00000 0.05812 0.05799 -0.47428 D83 -0.05988 0.00100 0.00000 0.04713 0.04717 -0.01271 D84 3.10225 0.00011 0.00000 0.03577 0.03582 3.13807 D85 0.06365 -0.00104 0.00000 -0.05528 -0.05528 0.00837 D86 -3.09792 -0.00016 0.00000 -0.04170 -0.04167 -3.13959 Item Value Threshold Converged? Maximum Force 0.006655 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.178329 0.001800 NO RMS Displacement 0.029274 0.001200 NO Predicted change in Energy=-1.461747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941610 -0.697142 1.436201 2 1 0 0.491462 -1.252339 2.273030 3 6 0 0.941124 0.698683 1.431408 4 1 0 0.494796 1.259865 2.266165 5 6 0 1.346620 -1.359608 0.281271 6 1 0 1.173236 -2.443163 0.175537 7 6 0 1.335136 1.353112 0.265544 8 1 0 1.178396 2.440343 0.164498 9 6 0 2.404214 -0.766404 -0.584769 10 1 0 3.397137 -1.126855 -0.193518 11 1 0 2.314503 -1.157991 -1.632432 12 6 0 2.398885 0.756986 -0.593608 13 1 0 2.303429 1.135588 -1.645487 14 1 0 3.389079 1.128320 -0.206725 15 6 0 -0.298125 -0.695286 -0.984759 16 1 0 0.095044 -1.333983 -1.779493 17 6 0 -0.294473 0.711012 -0.969174 18 1 0 0.082212 1.360218 -1.765374 19 6 0 -1.453880 -1.139861 -0.158060 20 6 0 -1.456983 1.139171 -0.138541 21 8 0 -2.134234 -0.004401 0.326372 22 8 0 -1.921889 2.216443 0.197453 23 8 0 -1.917157 -2.222612 0.162393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100527 0.000000 3 C 1.395834 2.171868 0.000000 4 H 2.172179 2.512216 1.100433 0.000000 5 C 1.391674 2.170231 2.392447 3.395150 0.000000 6 H 2.165990 2.506462 3.391502 4.306207 1.102422 7 C 2.393500 3.395609 1.393830 2.171946 2.712790 8 H 3.393687 4.307399 2.166734 2.505562 3.805464 9 C 2.495661 3.473005 2.889997 3.984904 1.490108 10 H 2.978296 3.813469 3.464820 4.491108 2.117597 11 H 3.393188 4.311034 3.836734 4.935222 2.153998 12 C 2.891066 3.986635 2.495827 3.472281 2.520445 13 H 3.835395 4.933578 3.393235 4.311336 3.294523 14 H 3.467221 4.495876 2.976668 3.809115 3.255696 15 C 2.719925 3.398079 3.052335 3.875545 2.179298 16 H 3.385694 4.072684 3.893259 4.822364 2.411192 17 C 3.049037 3.870960 2.699934 3.375145 2.923058 18 H 3.901458 4.827178 3.375614 4.053838 3.631107 19 C 2.911363 3.115639 3.412139 3.928472 2.843255 20 C 3.406626 3.915537 2.899945 3.099455 3.778932 21 O 3.342518 3.498730 3.342642 3.503280 3.735634 22 O 4.268852 4.707944 3.467431 3.321894 4.845443 23 O 3.481694 3.346291 4.279502 4.729802 3.378039 6 7 8 9 10 6 H 0.000000 7 C 3.800792 0.000000 8 H 4.883521 1.103108 0.000000 9 C 2.214700 2.521568 3.513865 0.000000 10 H 2.610480 3.257733 4.216146 1.126454 0.000000 11 H 2.494577 3.296531 4.179438 1.122046 1.800983 12 C 3.512087 1.491667 2.213144 1.523425 2.169202 13 H 4.171442 2.153357 2.498825 2.180104 2.902251 14 H 4.220376 2.119493 2.597370 2.168606 2.255228 15 C 2.562472 2.902884 3.651448 2.732706 3.803587 16 H 2.492974 3.597289 4.381585 2.661161 3.669064 17 C 3.662424 2.142999 2.538727 3.100554 4.196115 18 H 4.407173 2.386315 2.468338 3.362744 4.432268 19 C 2.951545 3.764700 4.455421 3.899543 4.851163 20 C 4.455313 2.829308 2.954674 4.328877 5.357273 21 O 4.112137 3.726000 4.120254 4.691304 5.668003 22 O 5.593944 3.370191 3.108534 5.312665 6.294644 23 O 3.098281 4.834652 5.596928 4.620935 5.437745 11 12 13 14 15 11 H 0.000000 12 C 2.180233 0.000000 13 H 2.293643 1.122008 0.000000 14 H 2.900788 1.126078 1.802422 0.000000 15 C 2.731191 3.088034 3.249115 4.186448 0.000000 16 H 2.231277 3.329588 3.315676 4.403089 1.092757 17 C 3.277170 2.719805 2.717859 3.784709 1.406390 18 H 3.367815 2.665314 2.235764 3.663132 2.231393 19 C 4.046580 4.316425 4.637616 5.348014 1.488908 20 C 4.661842 3.901392 4.051123 4.846553 2.329006 21 O 4.995893 4.687775 4.988052 5.663412 2.359594 22 O 5.716844 4.628701 4.734764 5.436336 3.537287 23 O 4.718237 5.298845 5.688523 6.286583 2.503986 16 17 18 19 20 16 H 0.000000 17 C 2.233909 0.000000 18 H 2.694269 1.094209 0.000000 19 C 2.250754 2.329777 3.345658 0.000000 20 C 3.349329 1.491543 2.250459 2.279118 0.000000 21 O 3.342475 2.361139 3.339194 1.409548 1.408038 22 O 4.536724 2.505159 2.932956 3.407374 1.220469 23 O 2.934201 3.538319 4.533259 1.220519 3.406451 21 22 23 21 O 0.000000 22 O 2.234694 0.000000 23 O 2.234832 4.439196 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 0.860375 -0.685901 1.444061 2 1 0 0.377807 -1.238272 2.264533 3 6 0 0.855590 0.709870 1.431779 4 1 0 0.373327 1.273860 2.244362 5 6 0 1.314921 -1.352984 0.310418 6 1 0 1.149548 -2.437667 0.203412 7 6 0 1.295356 1.359561 0.279707 8 1 0 1.139424 2.445704 0.166450 9 6 0 2.405498 -0.760670 -0.514339 10 1 0 3.382553 -1.115658 -0.080465 11 1 0 2.360440 -1.158023 -1.562704 12 6 0 2.395630 0.762625 -0.531547 13 1 0 2.342525 1.135405 -1.588484 14 1 0 3.367781 1.139377 -0.106068 15 6 0 -0.278208 -0.700939 -1.026039 16 1 0 0.149538 -1.342416 -1.800415 17 6 0 -0.279735 0.705426 -1.017845 18 1 0 0.127451 1.351763 -1.801263 19 6 0 -1.465715 -1.145170 -0.245440 20 6 0 -1.476966 1.133909 -0.238268 21 8 0 -2.169171 -0.009546 0.204376 22 8 0 -1.958835 2.211313 0.072454 23 8 0 -1.938353 -2.227822 0.061386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578896 0.8555642 0.6497033 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 468.4364381570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002243 0.004925 -0.001521 Ang= -0.64 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) = -0.514103347487E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 0.000292276 -0.000805496 0.001164340 2 1 -0.000401539 0.000125389 0.000034328 3 6 0.000067198 0.000975733 0.000624337 4 1 -0.000416558 -0.000107004 0.000020289 5 6 -0.001658077 -0.000381561 -0.002656276 6 1 0.000793737 0.000044893 0.000355265 7 6 0.000285496 0.000619761 -0.000887433 8 1 0.000374141 -0.000314166 0.000253251 9 6 0.000342134 0.000024700 0.000612747 10 1 0.000089379 -0.000033091 -0.000243443 11 1 -0.000236904 0.000046837 -0.000015761 12 6 -0.000192673 -0.000067168 0.000672602 13 1 -0.000009346 -0.000076832 -0.000050083 14 1 0.000105664 0.000124577 -0.000283461 15 6 0.000706793 -0.002867662 0.001322157 16 1 0.000018188 -0.000009388 0.000208974 17 6 -0.000890950 0.002772911 -0.000810329 18 1 -0.000127515 -0.000113992 0.000261857 19 6 0.000028644 0.000215126 -0.000790060 20 6 0.000465673 -0.000055278 -0.000261091 21 8 0.000428141 -0.000115254 0.000761147 22 8 -0.000061616 0.000012035 -0.000206065 23 8 -0.000002286 -0.000015072 -0.000087293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867662 RMS 0.000750230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979500 RMS 0.000277041 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05959 0.00128 0.00203 0.00620 0.00906 Eigenvalues --- 0.01105 0.01321 0.01376 0.01880 0.02190 Eigenvalues --- 0.02235 0.02637 0.02844 0.03240 0.03572 Eigenvalues --- 0.03605 0.03712 0.04140 0.04198 0.04372 Eigenvalues --- 0.04539 0.04576 0.04933 0.05242 0.06110 Eigenvalues --- 0.06274 0.07307 0.07526 0.07971 0.08106 Eigenvalues --- 0.08736 0.09623 0.09825 0.10187 0.12262 Eigenvalues --- 0.13501 0.15654 0.16922 0.18051 0.27998 Eigenvalues --- 0.31543 0.32335 0.32436 0.33167 0.36026 Eigenvalues --- 0.37671 0.39565 0.39905 0.40458 0.41179 Eigenvalues --- 0.41562 0.41882 0.42487 0.43558 0.44230 Eigenvalues --- 0.45354 0.49118 0.49826 0.54856 0.60977 Eigenvalues --- 0.72898 1.19474 1.20701 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D15 1 0.56625 0.55455 0.13983 -0.13783 0.13197 D6 D12 D9 D73 D81 1 -0.13125 0.12327 -0.12265 -0.12034 0.11920 RFO step: Lambda0=8.247974123D-06 Lambda=-4.72348495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02955247 RMS(Int)= 0.00065218 Iteration 2 RMS(Cart)= 0.00070179 RMS(Int)= 0.00035089 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00035089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07969 0.00013 0.00000 0.00001 0.00001 2.07970 R2 2.63774 0.00099 0.00000 -0.00367 -0.00383 2.63391 R3 2.62988 0.00115 0.00000 0.01126 0.01120 2.64108 R4 2.07952 0.00013 0.00000 0.00093 0.00093 2.08045 R5 2.63396 0.00072 0.00000 -0.00720 -0.00729 2.62666 R6 2.08328 -0.00020 0.00000 0.00199 0.00199 2.08526 R7 2.81590 0.00004 0.00000 0.00547 0.00571 2.82160 R8 4.11828 -0.00103 0.00000 -0.15571 -0.15582 3.96245 R9 2.08457 -0.00039 0.00000 -0.00430 -0.00430 2.08028 R10 2.81884 -0.00006 0.00000 -0.00788 -0.00782 2.81102 R11 4.04968 0.00020 0.00000 0.16024 0.16022 4.20991 R12 2.12869 0.00000 0.00000 -0.00174 -0.00174 2.12695 R13 2.12036 0.00002 0.00000 0.00057 0.00057 2.12093 R14 2.87886 0.00036 0.00000 -0.00101 -0.00064 2.87822 R15 2.12029 0.00002 0.00000 0.00110 0.00110 2.12139 R16 2.12798 0.00004 0.00000 0.00089 0.00089 2.12886 R17 2.06501 -0.00014 0.00000 0.00442 0.00442 2.06943 R18 2.65769 0.00198 0.00000 0.00475 0.00478 2.66247 R19 2.81363 -0.00063 0.00000 0.00847 0.00844 2.82207 R20 2.06776 -0.00030 0.00000 -0.00773 -0.00773 2.06003 R21 2.81861 -0.00066 0.00000 -0.01099 -0.01082 2.80779 R22 2.66366 0.00028 0.00000 -0.00695 -0.00721 2.65645 R23 2.30645 -0.00001 0.00000 0.00003 0.00003 2.30647 R24 2.66081 0.00038 0.00000 0.00637 0.00623 2.66704 R25 2.30635 -0.00002 0.00000 0.00051 0.00051 2.30686 A1 2.10244 -0.00011 0.00000 -0.00033 -0.00058 2.10186 A2 2.10590 0.00022 0.00000 0.00016 -0.00008 2.10582 A3 2.06379 -0.00013 0.00000 -0.00174 -0.00135 2.06244 A4 2.10308 -0.00013 0.00000 -0.00334 -0.00355 2.09953 A5 2.06268 -0.00007 0.00000 0.00215 0.00254 2.06522 A6 2.10566 0.00019 0.00000 0.00069 0.00051 2.10616 A7 2.09636 0.00000 0.00000 -0.00932 -0.01080 2.08556 A8 2.09367 -0.00017 0.00000 -0.01104 -0.01218 2.08150 A9 1.68843 0.00009 0.00000 0.01622 0.01653 1.70496 A10 2.03439 0.00008 0.00000 -0.01080 -0.01245 2.02194 A11 1.69633 0.00013 0.00000 0.03178 0.03213 1.72845 A12 1.64754 0.00004 0.00000 0.03817 0.03815 1.68569 A13 2.09349 -0.00010 0.00000 0.00612 0.00528 2.09877 A14 2.08946 -0.00002 0.00000 0.01227 0.01123 2.10069 A15 1.69742 0.00001 0.00000 -0.02494 -0.02449 1.67293 A16 2.02913 0.00012 0.00000 0.00721 0.00669 2.03582 A17 1.70569 0.00011 0.00000 -0.00865 -0.00850 1.69719 A18 1.66161 -0.00010 0.00000 -0.03049 -0.03059 1.63102 A19 1.87167 0.00015 0.00000 0.00635 0.00624 1.87792 A20 1.92515 -0.00023 0.00000 -0.00523 -0.00531 1.91984 A21 1.98120 0.00019 0.00000 -0.00028 -0.00002 1.98117 A22 1.85783 0.00002 0.00000 0.00105 0.00110 1.85893 A23 1.90189 -0.00014 0.00000 0.00256 0.00249 1.90438 A24 1.92121 0.00002 0.00000 -0.00393 -0.00406 1.91715 A25 1.98098 0.00022 0.00000 0.00064 0.00072 1.98171 A26 1.92245 -0.00008 0.00000 0.00061 0.00056 1.92301 A27 1.87277 0.00005 0.00000 0.00188 0.00187 1.87464 A28 1.92108 -0.00012 0.00000 -0.00206 -0.00208 1.91900 A29 1.90147 -0.00005 0.00000 0.00320 0.00316 1.90463 A30 1.86046 -0.00004 0.00000 -0.00446 -0.00444 1.85602 A31 1.54358 -0.00011 0.00000 0.01756 0.01798 1.56156 A32 1.87173 0.00021 0.00000 0.02954 0.02906 1.90079 A33 1.74392 0.00007 0.00000 0.00609 0.00625 1.75017 A34 2.20380 -0.00006 0.00000 -0.01120 -0.01230 2.19150 A35 2.10433 0.00015 0.00000 -0.00970 -0.01032 2.09401 A36 1.86966 -0.00015 0.00000 -0.00560 -0.00554 1.86412 A37 1.88385 -0.00029 0.00000 -0.03063 -0.03108 1.85277 A38 1.55049 0.00018 0.00000 -0.01657 -0.01587 1.53462 A39 1.75769 0.00000 0.00000 -0.02340 -0.02338 1.73431 A40 2.19704 0.00000 0.00000 0.01744 0.01608 2.21311 A41 1.86626 -0.00005 0.00000 0.00400 0.00357 1.86984 A42 2.09812 0.00012 0.00000 0.01553 0.01446 2.11258 A43 1.90177 -0.00002 0.00000 0.00153 0.00145 1.90322 A44 2.35366 -0.00004 0.00000 -0.00530 -0.00526 2.34840 A45 2.02770 0.00007 0.00000 0.00378 0.00382 2.03153 A46 1.90247 -0.00010 0.00000 0.00049 0.00072 1.90318 A47 2.35122 -0.00003 0.00000 0.00474 0.00462 2.35585 A48 2.02947 0.00013 0.00000 -0.00525 -0.00537 2.02410 A49 1.88452 0.00033 0.00000 0.00001 -0.00026 1.88427 D1 0.00479 -0.00005 0.00000 -0.01917 -0.01918 -0.01439 D2 -2.97361 -0.00002 0.00000 -0.01588 -0.01582 -2.98942 D3 2.98822 -0.00013 0.00000 -0.03274 -0.03284 2.95537 D4 0.00982 -0.00009 0.00000 -0.02944 -0.02948 -0.01966 D5 0.05297 -0.00039 0.00000 -0.08506 -0.08495 -0.03198 D6 -2.71479 -0.00013 0.00000 0.01248 0.01230 -2.70249 D7 1.83972 -0.00019 0.00000 -0.03975 -0.03958 1.80014 D8 -2.93013 -0.00029 0.00000 -0.07142 -0.07120 -3.00134 D9 0.58529 -0.00002 0.00000 0.02612 0.02605 0.61134 D10 -1.14338 -0.00008 0.00000 -0.02611 -0.02583 -1.16922 D11 2.95287 0.00013 0.00000 -0.04287 -0.04297 2.90989 D12 -0.59950 0.00014 0.00000 0.02927 0.02931 -0.57018 D13 1.15019 0.00003 0.00000 -0.01874 -0.01905 1.13114 D14 -0.02528 0.00020 0.00000 -0.03918 -0.03921 -0.06448 D15 2.70555 0.00021 0.00000 0.03296 0.03308 2.73862 D16 -1.82796 0.00009 0.00000 -0.01505 -0.01528 -1.84324 D17 1.53769 -0.00001 0.00000 -0.02006 -0.01984 1.51785 D18 -2.72926 -0.00002 0.00000 -0.01800 -0.01783 -2.74709 D19 -0.56389 -0.00004 0.00000 -0.02744 -0.02727 -0.59116 D20 -1.24294 0.00027 0.00000 0.07381 0.07363 -1.16931 D21 0.77330 0.00025 0.00000 0.07587 0.07564 0.84894 D22 2.93867 0.00023 0.00000 0.06642 0.06620 3.00487 D23 -2.99353 0.00009 0.00000 0.01977 0.01978 -2.97375 D24 -0.97729 0.00007 0.00000 0.02184 0.02179 -0.95550 D25 1.18808 0.00005 0.00000 0.01239 0.01235 1.20043 D26 -3.06333 0.00004 0.00000 0.03555 0.03597 -3.02736 D27 0.99150 0.00010 0.00000 0.03492 0.03539 1.02689 D28 -0.95534 0.00017 0.00000 0.02941 0.02950 -0.92583 D29 -0.94086 0.00008 0.00000 0.03640 0.03642 -0.90445 D30 3.11397 0.00015 0.00000 0.03577 0.03584 -3.13338 D31 1.16713 0.00022 0.00000 0.03026 0.02995 1.19707 D32 1.10989 0.00019 0.00000 0.03719 0.03754 1.14744 D33 -1.11846 0.00026 0.00000 0.03656 0.03696 -1.08150 D34 -3.06530 0.00033 0.00000 0.03105 0.03108 -3.03422 D35 0.56876 -0.00001 0.00000 -0.03043 -0.03051 0.53825 D36 2.73170 -0.00006 0.00000 -0.03221 -0.03228 2.69943 D37 -1.53291 -0.00012 0.00000 -0.03613 -0.03621 -1.56912 D38 -2.96893 -0.00005 0.00000 0.03882 0.03888 -2.93004 D39 -0.80598 -0.00010 0.00000 0.03704 0.03711 -0.76887 D40 1.21259 -0.00016 0.00000 0.03312 0.03318 1.24577 D41 -1.20135 0.00004 0.00000 0.01451 0.01449 -1.18685 D42 0.96160 0.00000 0.00000 0.01273 0.01273 0.97432 D43 2.98017 -0.00007 0.00000 0.00881 0.00879 2.98896 D44 -1.01264 -0.00010 0.00000 0.03201 0.03129 -0.98136 D45 3.04420 -0.00010 0.00000 0.02662 0.02622 3.07041 D46 0.94007 -0.00026 0.00000 0.01625 0.01620 0.95627 D47 -3.13631 -0.00002 0.00000 0.03363 0.03319 -3.10312 D48 0.92053 -0.00002 0.00000 0.02823 0.02812 0.94865 D49 -1.18360 -0.00018 0.00000 0.01787 0.01810 -1.16550 D50 1.09727 -0.00014 0.00000 0.03385 0.03340 1.13067 D51 -1.12907 -0.00014 0.00000 0.02846 0.02833 -1.10074 D52 3.04998 -0.00030 0.00000 0.01809 0.01831 3.06830 D53 -0.00091 0.00006 0.00000 0.03130 0.03127 0.03036 D54 -2.16460 0.00009 0.00000 0.03162 0.03160 -2.13300 D55 2.08446 0.00023 0.00000 0.03631 0.03631 2.12076 D56 -2.08532 -0.00014 0.00000 0.02168 0.02164 -2.06368 D57 2.03418 -0.00012 0.00000 0.02201 0.02197 2.05614 D58 0.00005 0.00003 0.00000 0.02669 0.02667 0.02672 D59 2.16659 -0.00010 0.00000 0.02116 0.02117 2.18776 D60 0.00290 -0.00007 0.00000 0.02149 0.02149 0.02440 D61 -2.03122 0.00008 0.00000 0.02617 0.02620 -2.00503 D62 0.01221 -0.00006 0.00000 -0.03785 -0.03785 -0.02565 D63 1.79234 -0.00006 0.00000 -0.07612 -0.07666 1.71568 D64 -1.86609 0.00009 0.00000 -0.00015 -0.00028 -1.86637 D65 -1.75218 -0.00005 0.00000 -0.07981 -0.07932 -1.83150 D66 0.02795 -0.00005 0.00000 -0.11808 -0.11812 -0.09017 D67 2.65271 0.00010 0.00000 -0.04212 -0.04175 2.61097 D68 1.87134 0.00005 0.00000 -0.02110 -0.02102 1.85032 D69 -2.63172 0.00005 0.00000 -0.05937 -0.05982 -2.69154 D70 -0.00696 0.00020 0.00000 0.01659 0.01656 0.00960 D71 1.96083 -0.00012 0.00000 0.00407 0.00372 1.96455 D72 -1.19239 0.00009 0.00000 0.00502 0.00474 -1.18765 D73 -2.68029 -0.00018 0.00000 0.02640 0.02635 -2.65394 D74 0.44968 0.00003 0.00000 0.02734 0.02736 0.47704 D75 0.01237 -0.00033 0.00000 -0.02888 -0.02880 -0.01644 D76 -3.14085 -0.00012 0.00000 -0.02793 -0.02779 3.11455 D77 -1.96681 0.00033 0.00000 0.04270 0.04289 -1.92392 D78 1.18282 0.00026 0.00000 0.04652 0.04670 1.22952 D79 -0.00061 0.00000 0.00000 0.00087 0.00077 0.00016 D80 -3.13416 -0.00007 0.00000 0.00469 0.00457 -3.12959 D81 2.65927 0.00010 0.00000 0.07261 0.07266 2.73193 D82 -0.47428 0.00003 0.00000 0.07643 0.07646 -0.39782 D83 -0.01271 0.00033 0.00000 0.02931 0.02923 0.01652 D84 3.13807 0.00016 0.00000 0.02863 0.02849 -3.11663 D85 0.00837 -0.00021 0.00000 -0.01897 -0.01889 -0.01053 D86 -3.13959 -0.00015 0.00000 -0.02195 -0.02184 3.12175 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.127218 0.001800 NO RMS Displacement 0.029502 0.001200 NO Predicted change in Energy=-2.758886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923521 -0.700206 1.416618 2 1 0 0.461234 -1.265374 2.240052 3 6 0 0.943556 0.693245 1.440834 4 1 0 0.484522 1.240778 2.278409 5 6 0 1.310217 -1.345242 0.238619 6 1 0 1.176987 -2.436896 0.148095 7 6 0 1.369166 1.366668 0.301810 8 1 0 1.195994 2.449044 0.200271 9 6 0 2.395450 -0.750373 -0.596744 10 1 0 3.377366 -1.134324 -0.202731 11 1 0 2.310725 -1.117159 -1.654075 12 6 0 2.411547 0.772507 -0.577478 13 1 0 2.309290 1.169896 -1.622386 14 1 0 3.412373 1.126339 -0.200310 15 6 0 -0.289478 -0.717590 -0.962949 16 1 0 0.068914 -1.372191 -1.764378 17 6 0 -0.306628 0.690704 -1.001194 18 1 0 0.099847 1.327641 -1.786974 19 6 0 -1.442658 -1.140540 -0.113565 20 6 0 -1.454486 1.137216 -0.170105 21 8 0 -2.110863 0.003781 0.355600 22 8 0 -1.932622 2.219365 0.130803 23 8 0 -1.903831 -2.217193 0.229713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100530 0.000000 3 C 1.393806 2.169694 0.000000 4 H 2.168599 2.506553 1.100925 0.000000 5 C 1.397601 2.175520 2.394826 3.395587 0.000000 6 H 2.165522 2.502209 3.394620 4.306161 1.103473 7 C 2.390265 3.392458 1.389971 2.169191 2.713286 8 H 3.386963 4.300869 2.164613 2.506942 3.796198 9 C 2.494538 3.471863 2.888556 3.985327 1.493128 10 H 2.971886 3.806335 3.459009 4.490625 2.124236 11 H 3.395194 4.313561 3.837340 4.935515 2.152981 12 C 2.891285 3.986873 2.496971 3.476895 2.522658 13 H 3.827948 4.925878 3.387586 4.307087 3.284418 14 H 3.484984 4.514962 2.995994 3.837898 3.274207 15 C 2.670957 3.335094 3.047786 3.865317 2.096840 16 H 3.361645 4.025020 3.912085 4.831610 2.356598 17 C 3.048559 3.862839 2.743441 3.418230 2.880347 18 H 3.879898 4.803256 3.396034 4.084465 3.565435 19 C 2.852045 3.029836 3.387174 3.886675 2.782851 20 C 3.398342 3.905289 2.922814 3.125012 3.738079 21 O 3.290721 3.431850 3.313996 3.458811 3.679312 22 O 4.281912 4.724710 3.509647 3.378228 4.820171 23 O 3.421098 3.246684 4.247950 4.675355 3.330238 6 7 8 9 10 6 H 0.000000 7 C 3.811516 0.000000 8 H 4.886255 1.100834 0.000000 9 C 2.209931 2.518436 3.508588 0.000000 10 H 2.580976 3.246904 4.214418 1.125533 0.000000 11 H 2.504971 3.298699 4.171214 1.122345 1.801227 12 C 3.514379 1.487526 2.212067 1.523087 2.170079 13 H 4.174405 2.150600 2.489522 2.178714 2.909576 14 H 4.220779 2.117682 2.611963 2.171023 2.260936 15 C 2.518124 2.948702 3.686092 2.709985 3.767936 16 H 2.453360 3.668942 4.442070 2.676340 3.666221 17 C 3.647445 2.227786 2.606367 3.088933 4.188088 18 H 4.367661 2.444527 2.531447 3.317316 4.394682 19 C 2.934544 3.790117 4.466105 3.888029 4.820853 20 C 4.449739 2.871997 2.980456 4.308946 5.339265 21 O 4.099990 3.737774 4.115670 4.667180 5.632732 22 O 5.599172 3.414401 3.137804 5.299139 6.289232 23 O 3.089720 4.854047 5.602102 4.617187 5.408388 11 12 13 14 15 11 H 0.000000 12 C 2.177169 0.000000 13 H 2.287276 1.122589 0.000000 14 H 2.891427 1.126546 1.800274 0.000000 15 C 2.719993 3.108780 3.278880 4.205400 0.000000 16 H 2.258965 3.390633 3.391409 4.457318 1.095096 17 C 3.247331 2.752218 2.731031 3.829121 1.408917 18 H 3.298893 2.667398 2.221174 3.678431 2.239098 19 C 4.057290 4.327802 4.657443 5.358881 1.493374 20 C 4.632622 3.904508 4.034377 4.866966 2.329409 21 O 4.984550 4.681215 4.980964 5.663507 2.361439 22 O 5.685435 4.633235 4.708383 5.465648 3.538632 23 O 4.745652 5.311531 5.714283 6.294931 2.505472 16 17 18 19 20 16 H 0.000000 17 C 2.231371 0.000000 18 H 2.700104 1.090120 0.000000 19 C 2.250266 2.330645 3.357311 0.000000 20 C 3.340595 1.485819 2.250884 2.278488 0.000000 21 O 3.337519 2.359665 3.351189 1.405733 1.411337 22 O 4.527376 2.502414 2.933252 3.404225 1.220740 23 O 2.929531 3.538652 4.543963 1.220533 3.407906 21 22 23 21 O 0.000000 22 O 2.234081 0.000000 23 O 2.234152 4.437754 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 0.828067 -0.727488 1.411467 2 1 0 0.324649 -1.300669 2.204690 3 6 0 0.856899 0.665281 1.456811 4 1 0 0.364010 1.204430 2.280471 5 6 0 1.263544 -1.358734 0.243060 6 1 0 1.126815 -2.447925 0.130712 7 6 0 1.338860 1.351465 0.348261 8 1 0 1.178219 2.436487 0.254673 9 6 0 2.389998 -0.760532 -0.533269 10 1 0 3.350139 -1.157660 -0.100553 11 1 0 2.351030 -1.111611 -1.598578 12 6 0 2.416045 0.761750 -0.491168 13 1 0 2.364440 1.174707 -1.533765 14 1 0 3.401100 1.102400 -0.063699 15 6 0 -0.275106 -0.701675 -1.020888 16 1 0 0.114835 -1.347608 -1.814584 17 6 0 -0.280461 0.707110 -1.039412 18 1 0 0.165996 1.351950 -1.796524 19 6 0 -1.468851 -1.127652 -0.231153 20 6 0 -1.461861 1.150700 -0.255077 21 8 0 -2.149614 0.015060 0.223661 22 8 0 -1.945518 2.232157 0.039426 23 8 0 -1.952874 -2.205447 0.075084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586166 0.8588122 0.6517171 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 468.7405952889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005265 0.001372 0.005005 Ang= -0.85 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) = -0.510216743544E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 0.000133635 -0.002948763 0.000166065 2 1 -0.000078047 -0.000171976 0.000029541 3 6 -0.000602496 0.002551618 0.001034710 4 1 0.000098023 0.000061503 0.000107484 5 6 0.002844820 -0.000273842 0.001977657 6 1 -0.000723595 0.000272426 -0.000452477 7 6 -0.004127757 -0.000338948 -0.003750158 8 1 0.000623952 0.000785031 0.000277835 9 6 -0.000578943 0.000047102 -0.000489897 10 1 -0.000003837 -0.000052333 0.000157311 11 1 -0.000032315 -0.000057595 -0.000011393 12 6 0.000795280 -0.000259637 -0.000224093 13 1 -0.000060406 0.000054716 0.000032314 14 1 0.000012995 -0.000117858 -0.000056294 15 6 -0.000445513 -0.001444482 -0.001874694 16 1 -0.000364934 0.000253361 -0.000347340 17 6 0.002167166 0.000756848 0.004651653 18 1 0.000198415 0.000296989 -0.000404085 19 6 -0.000198246 -0.000166369 -0.000536637 20 6 0.000381353 0.000379513 -0.000415607 21 8 -0.000253163 0.000603715 0.000028882 22 8 0.000163963 0.000010721 0.000022869 23 8 0.000049650 -0.000241738 0.000076358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651653 RMS 0.001191569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003233520 RMS 0.000464950 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05930 0.00193 0.00342 0.00893 0.00961 Eigenvalues --- 0.01115 0.01337 0.01367 0.01880 0.02194 Eigenvalues --- 0.02235 0.02647 0.02844 0.03262 0.03575 Eigenvalues --- 0.03658 0.03714 0.04142 0.04196 0.04369 Eigenvalues --- 0.04539 0.04578 0.04930 0.05272 0.06103 Eigenvalues --- 0.06438 0.07313 0.07526 0.07974 0.08104 Eigenvalues --- 0.08731 0.09574 0.09807 0.10188 0.12257 Eigenvalues --- 0.13501 0.15642 0.16921 0.18037 0.27994 Eigenvalues --- 0.31548 0.32335 0.32436 0.33168 0.36093 Eigenvalues --- 0.37642 0.39550 0.39905 0.40452 0.41177 Eigenvalues --- 0.41567 0.41880 0.42484 0.43564 0.44220 Eigenvalues --- 0.45349 0.49104 0.49831 0.54858 0.61033 Eigenvalues --- 0.72912 1.19472 1.20702 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D6 1 0.57251 0.54695 0.14280 -0.13357 -0.13221 D15 D9 D73 D12 D19 1 0.13056 -0.12469 -0.12344 0.12169 0.11760 RFO step: Lambda0=2.024789152D-05 Lambda=-8.83327673D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01810092 RMS(Int)= 0.00026170 Iteration 2 RMS(Cart)= 0.00027091 RMS(Int)= 0.00015330 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07970 0.00014 0.00000 0.00018 0.00018 2.07988 R2 2.63391 0.00279 0.00000 0.00901 0.00896 2.64288 R3 2.64108 0.00008 0.00000 -0.00803 -0.00804 2.63305 R4 2.08045 0.00007 0.00000 -0.00047 -0.00047 2.07998 R5 2.62666 0.00108 0.00000 0.00520 0.00516 2.63182 R6 2.08526 -0.00015 0.00000 -0.00177 -0.00177 2.08349 R7 2.82160 -0.00018 0.00000 -0.00495 -0.00487 2.81673 R8 3.96245 0.00121 0.00000 0.11502 0.11498 4.07744 R9 2.08028 0.00065 0.00000 0.00303 0.00303 2.08331 R10 2.81102 0.00087 0.00000 0.00529 0.00531 2.81633 R11 4.20991 -0.00323 0.00000 -0.11069 -0.11071 4.09920 R12 2.12695 0.00007 0.00000 0.00108 0.00108 2.12803 R13 2.12093 0.00003 0.00000 0.00015 0.00015 2.12108 R14 2.87822 0.00022 0.00000 -0.00063 -0.00050 2.87772 R15 2.12139 -0.00001 0.00000 -0.00017 -0.00017 2.12122 R16 2.12886 -0.00004 0.00000 -0.00081 -0.00081 2.12806 R17 2.06943 -0.00002 0.00000 -0.00369 -0.00369 2.06574 R18 2.66247 0.00092 0.00000 -0.00104 -0.00103 2.66143 R19 2.82207 -0.00001 0.00000 -0.00635 -0.00634 2.81573 R20 2.06003 0.00054 0.00000 0.00496 0.00496 2.06499 R21 2.80779 -0.00062 0.00000 0.00617 0.00621 2.81400 R22 2.65645 0.00080 0.00000 0.00547 0.00538 2.66183 R23 2.30647 0.00022 0.00000 0.00012 0.00012 2.30659 R24 2.66704 0.00012 0.00000 -0.00418 -0.00424 2.66280 R25 2.30686 -0.00005 0.00000 -0.00021 -0.00021 2.30665 A1 2.10186 0.00019 0.00000 -0.00191 -0.00202 2.09984 A2 2.10582 0.00005 0.00000 0.00217 0.00207 2.10788 A3 2.06244 -0.00026 0.00000 -0.00023 -0.00002 2.06242 A4 2.09953 0.00029 0.00000 0.00018 0.00009 2.09961 A5 2.06522 -0.00044 0.00000 -0.00226 -0.00208 2.06314 A6 2.10616 0.00016 0.00000 0.00171 0.00162 2.10778 A7 2.08556 -0.00024 0.00000 0.00853 0.00785 2.09341 A8 2.08150 0.00043 0.00000 0.01153 0.01092 2.09242 A9 1.70496 0.00006 0.00000 -0.01605 -0.01583 1.68913 A10 2.02194 0.00004 0.00000 0.00664 0.00595 2.02789 A11 1.72845 0.00009 0.00000 -0.01652 -0.01640 1.71205 A12 1.68569 -0.00065 0.00000 -0.02606 -0.02603 1.65966 A13 2.09877 0.00000 0.00000 -0.00374 -0.00420 2.09457 A14 2.10069 -0.00014 0.00000 -0.00600 -0.00650 2.09419 A15 1.67293 0.00036 0.00000 0.01427 0.01442 1.68735 A16 2.03582 0.00003 0.00000 -0.00589 -0.00626 2.02956 A17 1.69719 0.00016 0.00000 0.01215 0.01222 1.70941 A18 1.63102 -0.00021 0.00000 0.02112 0.02111 1.65214 A19 1.87792 -0.00031 0.00000 -0.00277 -0.00278 1.87514 A20 1.91984 0.00001 0.00000 0.00149 0.00143 1.92127 A21 1.98117 0.00030 0.00000 0.00076 0.00086 1.98203 A22 1.85893 0.00008 0.00000 -0.00074 -0.00073 1.85820 A23 1.90438 0.00011 0.00000 -0.00042 -0.00047 1.90391 A24 1.91715 -0.00021 0.00000 0.00148 0.00146 1.91861 A25 1.98171 0.00018 0.00000 0.00043 0.00047 1.98218 A26 1.92301 -0.00026 0.00000 -0.00203 -0.00202 1.92099 A27 1.87464 0.00018 0.00000 0.00154 0.00151 1.87614 A28 1.91900 0.00005 0.00000 -0.00009 -0.00011 1.91889 A29 1.90463 -0.00018 0.00000 -0.00098 -0.00099 1.90365 A30 1.85602 0.00003 0.00000 0.00124 0.00124 1.85727 A31 1.56156 0.00047 0.00000 -0.01249 -0.01227 1.54929 A32 1.90079 -0.00068 0.00000 -0.02158 -0.02173 1.87906 A33 1.75017 0.00034 0.00000 -0.00440 -0.00439 1.74579 A34 2.19150 -0.00001 0.00000 0.01023 0.00968 2.20118 A35 2.09401 0.00011 0.00000 0.00839 0.00809 2.10209 A36 1.86412 -0.00017 0.00000 0.00290 0.00287 1.86699 A37 1.85277 0.00105 0.00000 0.02325 0.02309 1.87586 A38 1.53462 -0.00058 0.00000 0.00780 0.00802 1.54263 A39 1.73431 -0.00019 0.00000 0.00913 0.00913 1.74344 A40 2.21311 -0.00030 0.00000 -0.00876 -0.00926 2.20385 A41 1.86984 0.00028 0.00000 -0.00200 -0.00211 1.86772 A42 2.11258 -0.00009 0.00000 -0.00725 -0.00757 2.10500 A43 1.90322 -0.00023 0.00000 -0.00040 -0.00037 1.90285 A44 2.34840 -0.00001 0.00000 0.00313 0.00311 2.35151 A45 2.03153 0.00024 0.00000 -0.00272 -0.00273 2.02880 A46 1.90318 -0.00006 0.00000 -0.00037 -0.00029 1.90289 A47 2.35585 -0.00010 0.00000 -0.00357 -0.00361 2.35224 A48 2.02410 0.00015 0.00000 0.00395 0.00391 2.02802 A49 1.88427 0.00018 0.00000 0.00006 0.00000 1.88426 D1 -0.01439 0.00032 0.00000 0.01474 0.01474 0.00036 D2 -2.98942 0.00023 0.00000 0.01708 0.01711 -2.97231 D3 2.95537 0.00019 0.00000 0.01517 0.01513 2.97050 D4 -0.01966 0.00010 0.00000 0.01752 0.01750 -0.00217 D5 -0.03198 0.00031 0.00000 0.04364 0.04373 0.01175 D6 -2.70249 -0.00024 0.00000 -0.02074 -0.02086 -2.72335 D7 1.80014 0.00038 0.00000 0.01656 0.01664 1.81678 D8 -3.00134 0.00042 0.00000 0.04363 0.04377 -2.95757 D9 0.61134 -0.00012 0.00000 -0.02076 -0.02082 0.59052 D10 -1.16922 0.00050 0.00000 0.01655 0.01667 -1.15254 D11 2.90989 0.00047 0.00000 0.03950 0.03947 2.94936 D12 -0.57018 0.00011 0.00000 -0.01510 -0.01510 -0.58528 D13 1.13114 0.00006 0.00000 0.01721 0.01711 1.14825 D14 -0.06448 0.00036 0.00000 0.04201 0.04200 -0.02248 D15 2.73862 0.00000 0.00000 -0.01259 -0.01256 2.72606 D16 -1.84324 -0.00005 0.00000 0.01972 0.01964 -1.82359 D17 1.51785 0.00015 0.00000 0.02288 0.02298 1.54083 D18 -2.74709 0.00008 0.00000 0.02124 0.02132 -2.72577 D19 -0.59116 0.00004 0.00000 0.02486 0.02496 -0.56620 D20 -1.16931 -0.00030 0.00000 -0.03967 -0.03970 -1.20901 D21 0.84894 -0.00036 0.00000 -0.04131 -0.04136 0.80758 D22 3.00487 -0.00041 0.00000 -0.03768 -0.03772 2.96715 D23 -2.97375 -0.00007 0.00000 -0.00876 -0.00878 -2.98253 D24 -0.95550 -0.00014 0.00000 -0.01040 -0.01043 -0.96593 D25 1.20043 -0.00018 0.00000 -0.00678 -0.00679 1.19363 D26 -3.02736 0.00017 0.00000 -0.01650 -0.01626 -3.04362 D27 1.02689 0.00015 0.00000 -0.01683 -0.01660 1.01029 D28 -0.92583 0.00041 0.00000 -0.01091 -0.01084 -0.93668 D29 -0.90445 -0.00005 0.00000 -0.01616 -0.01610 -0.92055 D30 -3.13338 -0.00006 0.00000 -0.01650 -0.01644 3.13336 D31 1.19707 0.00020 0.00000 -0.01058 -0.01068 1.18639 D32 1.14744 -0.00014 0.00000 -0.01906 -0.01895 1.12849 D33 -1.08150 -0.00016 0.00000 -0.01939 -0.01929 -1.10078 D34 -3.03422 0.00010 0.00000 -0.01347 -0.01353 -3.04776 D35 0.53825 0.00019 0.00000 0.02061 0.02058 0.55883 D36 2.69943 0.00019 0.00000 0.01925 0.01922 2.71865 D37 -1.56912 0.00019 0.00000 0.02051 0.02048 -1.54864 D38 -2.93004 -0.00016 0.00000 -0.03168 -0.03163 -2.96167 D39 -0.76887 -0.00017 0.00000 -0.03305 -0.03298 -0.80185 D40 1.24577 -0.00017 0.00000 -0.03178 -0.03173 1.21404 D41 -1.18685 -0.00008 0.00000 -0.00787 -0.00789 -1.19474 D42 0.97432 -0.00009 0.00000 -0.00924 -0.00924 0.96508 D43 2.98896 -0.00009 0.00000 -0.00797 -0.00799 2.98097 D44 -0.98136 -0.00027 0.00000 -0.01765 -0.01787 -0.99923 D45 3.07041 0.00006 0.00000 -0.01520 -0.01536 3.05505 D46 0.95627 0.00026 0.00000 -0.00970 -0.00969 0.94658 D47 -3.10312 -0.00038 0.00000 -0.01924 -0.01936 -3.12248 D48 0.94865 -0.00005 0.00000 -0.01679 -0.01685 0.93180 D49 -1.16550 0.00015 0.00000 -0.01129 -0.01117 -1.17667 D50 1.13067 -0.00040 0.00000 -0.01856 -0.01874 1.11193 D51 -1.10074 -0.00007 0.00000 -0.01612 -0.01623 -1.11697 D52 3.06830 0.00013 0.00000 -0.01062 -0.01055 3.05775 D53 0.03036 -0.00029 0.00000 -0.02628 -0.02624 0.00412 D54 -2.13300 -0.00011 0.00000 -0.02386 -0.02385 -2.15684 D55 2.12076 -0.00008 0.00000 -0.02474 -0.02472 2.09604 D56 -2.06368 -0.00017 0.00000 -0.02296 -0.02295 -2.08663 D57 2.05614 0.00001 0.00000 -0.02054 -0.02055 2.03559 D58 0.02672 0.00004 0.00000 -0.02142 -0.02142 0.00530 D59 2.18776 -0.00021 0.00000 -0.02266 -0.02263 2.16513 D60 0.02440 -0.00004 0.00000 -0.02024 -0.02023 0.00417 D61 -2.00503 0.00000 0.00000 -0.02112 -0.02110 -2.02613 D62 -0.02565 0.00016 0.00000 0.01953 0.01954 -0.00610 D63 1.71568 0.00011 0.00000 0.04493 0.04471 1.76039 D64 -1.86637 -0.00016 0.00000 0.00082 0.00078 -1.86559 D65 -1.83150 0.00009 0.00000 0.04850 0.04874 -1.78276 D66 -0.09017 0.00005 0.00000 0.07390 0.07391 -0.01626 D67 2.61097 -0.00022 0.00000 0.02979 0.02997 2.64094 D68 1.85032 0.00018 0.00000 0.00667 0.00672 1.85704 D69 -2.69154 0.00014 0.00000 0.03207 0.03189 -2.65965 D70 0.00960 -0.00013 0.00000 -0.01204 -0.01205 -0.00245 D71 1.96455 -0.00059 0.00000 -0.01233 -0.01244 1.95211 D72 -1.18765 -0.00045 0.00000 -0.01128 -0.01138 -1.19903 D73 -2.65394 0.00020 0.00000 -0.02769 -0.02769 -2.68163 D74 0.47704 0.00033 0.00000 -0.02665 -0.02663 0.45041 D75 -0.01644 0.00008 0.00000 0.01215 0.01218 -0.00426 D76 3.11455 0.00021 0.00000 0.01319 0.01324 3.12778 D77 -1.92392 -0.00099 0.00000 -0.01995 -0.01985 -1.94377 D78 1.22952 -0.00079 0.00000 -0.02164 -0.02156 1.20796 D79 0.00016 0.00016 0.00000 0.00827 0.00824 0.00840 D80 -3.12959 0.00035 0.00000 0.00658 0.00653 -3.12306 D81 2.73193 -0.00017 0.00000 -0.03333 -0.03332 2.69861 D82 -0.39782 0.00003 0.00000 -0.03502 -0.03503 -0.43285 D83 0.01652 0.00003 0.00000 -0.00696 -0.00699 0.00953 D84 -3.11663 -0.00008 0.00000 -0.00783 -0.00787 -3.12450 D85 -0.01053 -0.00011 0.00000 -0.00056 -0.00054 -0.01106 D86 3.12175 -0.00027 0.00000 0.00072 0.00076 3.12251 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.074159 0.001800 NO RMS Displacement 0.018110 0.001200 NO Predicted change in Energy=-4.660042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934263 -0.702593 1.428304 2 1 0 0.471586 -1.260306 2.256713 3 6 0 0.934912 0.695950 1.432412 4 1 0 0.472965 1.249028 2.264398 5 6 0 1.339915 -1.357121 0.267073 6 1 0 1.188221 -2.444546 0.166681 7 6 0 1.343341 1.357477 0.276910 8 1 0 1.186123 2.444241 0.178942 9 6 0 2.403185 -0.759369 -0.589603 10 1 0 3.394655 -1.128276 -0.203590 11 1 0 2.309795 -1.139772 -1.641465 12 6 0 2.402997 0.763452 -0.586438 13 1 0 2.305135 1.148517 -1.636274 14 1 0 3.396516 1.130725 -0.204110 15 6 0 -0.297678 -0.705767 -0.977772 16 1 0 0.080929 -1.352601 -1.773528 17 6 0 -0.297326 0.702597 -0.981974 18 1 0 0.093621 1.346617 -1.773487 19 6 0 -1.449943 -1.137885 -0.137700 20 6 0 -1.450455 1.141064 -0.148024 21 8 0 -2.115600 0.003360 0.350727 22 8 0 -1.920101 2.222125 0.169268 23 8 0 -1.916910 -2.216820 0.190470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100625 0.000000 3 C 1.398549 2.172805 0.000000 4 H 2.172711 2.509346 1.100678 0.000000 5 C 1.393348 2.173025 2.395233 3.396016 0.000000 6 H 2.165777 2.506836 3.395432 4.307494 1.102535 7 C 2.395191 3.395934 1.392701 2.172424 2.714617 8 H 3.395129 4.307130 2.165829 2.507241 3.805492 9 C 2.496579 3.476137 2.891769 3.988074 1.490552 10 H 2.982920 3.822938 3.471979 4.503200 2.120342 11 H 3.392152 4.311534 3.835217 4.933161 2.151842 12 C 2.892344 3.988666 2.497115 3.476791 2.521002 13 H 3.833737 4.931499 3.391041 4.310707 3.291291 14 H 3.476856 4.508647 2.987763 3.828144 3.262055 15 C 2.703126 3.370634 3.048455 3.863519 2.157686 16 H 3.376746 4.050182 3.899218 4.819441 2.397731 17 C 3.049723 3.864364 2.710667 3.380957 2.912578 18 H 3.893252 4.814709 3.377711 4.056839 3.609339 19 C 2.885531 3.072536 3.393485 3.894227 2.827581 20 C 3.401582 3.904303 2.895839 3.087229 3.768208 21 O 3.310771 3.452994 3.309887 3.451738 3.714632 22 O 4.276276 4.712210 3.475031 3.326147 4.842341 23 O 3.457500 3.299878 4.261401 4.693057 3.369252 6 7 8 9 10 6 H 0.000000 7 C 3.806782 0.000000 8 H 4.888803 1.102439 0.000000 9 C 2.210865 2.520943 3.512125 0.000000 10 H 2.595770 3.258487 4.217442 1.126104 0.000000 11 H 2.495947 3.294001 4.173927 1.122426 1.801260 12 C 3.511997 1.490338 2.211706 1.522824 2.169929 13 H 4.172319 2.151508 2.495215 2.178339 2.902313 14 H 4.218604 2.120926 2.599595 2.169740 2.259002 15 C 2.557542 2.919614 3.669087 2.729141 3.796208 16 H 2.486534 3.625258 4.410170 2.673289 3.673664 17 C 3.664801 2.169203 2.565476 3.095813 4.193888 18 H 4.397195 2.401259 2.492051 3.342282 4.414351 19 C 2.959717 3.768444 4.458781 3.897960 4.845056 20 C 4.462987 2.834201 2.959175 4.319396 5.350521 21 O 4.115988 3.715287 4.109596 4.678184 5.652502 22 O 5.607093 3.377759 3.114170 5.306222 6.293714 23 O 3.113562 4.838626 5.599503 4.625571 5.436261 11 12 13 14 15 11 H 0.000000 12 C 2.178079 0.000000 13 H 2.288299 1.122501 0.000000 14 H 2.898639 1.126120 1.800701 0.000000 15 C 2.725392 3.099257 3.262918 4.197420 0.000000 16 H 2.242895 3.358402 3.349854 4.429797 1.093145 17 C 3.259805 2.729816 2.720249 3.799057 1.408370 18 H 3.333314 2.661275 2.224605 3.663151 2.235746 19 C 4.049314 4.319907 4.644779 5.351558 1.490020 20 C 4.644572 3.896651 4.039728 4.847307 2.329841 21 O 4.985950 4.676937 4.980207 5.653515 2.360638 22 O 5.698519 4.624716 4.718606 5.440311 3.538433 23 O 4.730862 5.305394 5.699838 6.292397 2.503993 16 17 18 19 20 16 H 0.000000 17 C 2.234608 0.000000 18 H 2.699248 1.092746 0.000000 19 C 2.250690 2.329957 3.351289 0.000000 20 C 3.347501 1.489105 2.251344 2.278972 0.000000 21 O 3.343027 2.360328 3.346234 1.408582 1.409092 22 O 4.534009 2.503542 2.931874 3.406603 1.220629 23 O 2.931812 3.538456 4.538441 1.220596 3.406984 21 22 23 21 O 0.000000 22 O 2.234740 0.000000 23 O 2.234807 4.438996 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 0.845097 -0.707931 1.430788 2 1 0 0.346157 -1.269474 2.235215 3 6 0 0.843946 0.690584 1.440569 4 1 0 0.344289 1.239808 2.253089 5 6 0 1.303489 -1.357314 0.286411 6 1 0 1.157736 -2.444467 0.174885 7 6 0 1.303333 1.357223 0.307356 8 1 0 1.149441 2.444225 0.206783 9 6 0 2.403640 -0.755034 -0.518989 10 1 0 3.377108 -1.124551 -0.090121 11 1 0 2.358247 -1.131225 -1.575521 12 6 0 2.401551 0.767761 -0.509686 13 1 0 2.350715 1.157017 -1.561305 14 1 0 3.376382 1.134434 -0.081433 15 6 0 -0.277017 -0.702469 -1.028423 16 1 0 0.137857 -1.345678 -1.808889 17 6 0 -0.278102 0.705900 -1.026917 18 1 0 0.147417 1.353528 -1.797375 19 6 0 -1.465515 -1.139136 -0.242956 20 6 0 -1.468191 1.139835 -0.244090 21 8 0 -2.153850 -0.000543 0.219540 22 8 0 -1.952924 2.219133 0.056050 23 8 0 -1.945568 -2.219856 0.059447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577618 0.8581681 0.6509930 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 468.6182627360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002542 -0.000074 -0.003618 Ang= 0.51 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) = -0.514966546615E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 -0.000032895 0.000991553 -0.000464220 2 1 0.000074814 0.000021834 -0.000035792 3 6 0.000111636 -0.000871378 -0.000307068 4 1 0.000034117 -0.000045344 -0.000065934 5 6 0.000392728 -0.000153768 0.000860488 6 1 -0.000112997 0.000074003 -0.000018285 7 6 -0.000076563 -0.000098026 0.000379363 8 1 0.000070357 -0.000086883 0.000050030 9 6 -0.000147069 0.000011057 -0.000123357 10 1 0.000005173 -0.000002096 -0.000027868 11 1 -0.000021024 -0.000018024 0.000010227 12 6 -0.000012939 0.000090918 -0.000052796 13 1 0.000034836 -0.000002852 -0.000000480 14 1 -0.000029602 0.000032029 0.000055030 15 6 -0.000491607 0.000354538 -0.000295136 16 1 0.000171495 0.000029259 0.000149607 17 6 -0.000254179 -0.000348726 0.000234473 18 1 -0.000159084 -0.000055074 -0.000046149 19 6 0.000155415 -0.000111760 -0.000161364 20 6 0.000251442 0.000180190 -0.000005217 21 8 -0.000047543 0.000023585 -0.000052717 22 8 0.000064786 -0.000090610 -0.000032601 23 8 0.000018704 0.000075577 -0.000050233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991553 RMS 0.000247096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888970 RMS 0.000107401 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05995 0.00189 0.00333 0.00904 0.00961 Eigenvalues --- 0.01113 0.01326 0.01393 0.01889 0.02205 Eigenvalues --- 0.02237 0.02648 0.02844 0.03264 0.03586 Eigenvalues --- 0.03676 0.03713 0.04143 0.04198 0.04383 Eigenvalues --- 0.04541 0.04584 0.04933 0.05275 0.06119 Eigenvalues --- 0.06437 0.07313 0.07525 0.07974 0.08105 Eigenvalues --- 0.08734 0.09566 0.09809 0.10189 0.12259 Eigenvalues --- 0.13501 0.15644 0.16918 0.18042 0.28003 Eigenvalues --- 0.31554 0.32335 0.32436 0.33169 0.36112 Eigenvalues --- 0.37648 0.39553 0.39907 0.40457 0.41178 Eigenvalues --- 0.41569 0.41880 0.42486 0.43565 0.44232 Eigenvalues --- 0.45355 0.49106 0.49832 0.54859 0.61071 Eigenvalues --- 0.72931 1.19472 1.20704 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D6 D69 1 0.57714 0.53958 0.14509 -0.13772 -0.13193 D15 D73 D9 D19 D12 1 0.13178 -0.12721 -0.12688 0.12101 0.12028 RFO step: Lambda0=1.581148680D-06 Lambda=-2.21215505D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578558 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 -0.00007 0.00000 0.00004 0.00004 2.07992 R2 2.64288 -0.00089 0.00000 -0.00372 -0.00373 2.63915 R3 2.63305 -0.00037 0.00000 -0.00070 -0.00070 2.63234 R4 2.07998 -0.00009 0.00000 -0.00010 -0.00010 2.07988 R5 2.63182 -0.00034 0.00000 0.00066 0.00066 2.63248 R6 2.08349 -0.00006 0.00000 -0.00029 -0.00029 2.08320 R7 2.81673 -0.00005 0.00000 0.00017 0.00017 2.81690 R8 4.07744 0.00027 0.00000 0.00840 0.00840 4.08583 R9 2.08331 -0.00010 0.00000 -0.00014 -0.00014 2.08316 R10 2.81633 -0.00010 0.00000 0.00054 0.00054 2.81687 R11 4.09920 0.00011 0.00000 -0.01425 -0.01425 4.08495 R12 2.12803 0.00000 0.00000 -0.00009 -0.00009 2.12793 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12107 R14 2.87772 -0.00008 0.00000 0.00050 0.00050 2.87822 R15 2.12122 0.00000 0.00000 -0.00018 -0.00018 2.12104 R16 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R17 2.06574 -0.00007 0.00000 -0.00035 -0.00035 2.06539 R18 2.66143 -0.00029 0.00000 -0.00015 -0.00016 2.66128 R19 2.81573 -0.00021 0.00000 -0.00142 -0.00143 2.81430 R20 2.06499 -0.00006 0.00000 0.00044 0.00044 2.06543 R21 2.81400 -0.00025 0.00000 0.00059 0.00059 2.81459 R22 2.66183 0.00001 0.00000 0.00070 0.00070 2.66253 R23 2.30659 -0.00009 0.00000 -0.00007 -0.00007 2.30653 R24 2.66280 -0.00004 0.00000 -0.00021 -0.00021 2.66259 R25 2.30665 -0.00011 0.00000 -0.00018 -0.00018 2.30648 A1 2.09984 -0.00006 0.00000 0.00041 0.00041 2.10025 A2 2.10788 -0.00008 0.00000 -0.00110 -0.00111 2.10678 A3 2.06242 0.00015 0.00000 0.00109 0.00110 2.06352 A4 2.09961 -0.00006 0.00000 0.00066 0.00066 2.10027 A5 2.06314 0.00012 0.00000 0.00013 0.00013 2.06327 A6 2.10778 -0.00006 0.00000 -0.00080 -0.00081 2.10698 A7 2.09341 0.00008 0.00000 0.00038 0.00037 2.09378 A8 2.09242 -0.00003 0.00000 0.00045 0.00045 2.09287 A9 1.68913 -0.00006 0.00000 0.00043 0.00042 1.68955 A10 2.02789 -0.00002 0.00000 0.00136 0.00135 2.02925 A11 1.71205 -0.00004 0.00000 -0.00089 -0.00088 1.71117 A12 1.65966 0.00002 0.00000 -0.00520 -0.00521 1.65446 A13 2.09457 0.00007 0.00000 -0.00075 -0.00076 2.09381 A14 2.09419 -0.00001 0.00000 -0.00158 -0.00158 2.09261 A15 1.68735 -0.00004 0.00000 0.00149 0.00149 1.68885 A16 2.02956 -0.00007 0.00000 -0.00051 -0.00052 2.02903 A17 1.70941 -0.00002 0.00000 0.00219 0.00220 1.71161 A18 1.65214 0.00008 0.00000 0.00379 0.00378 1.65592 A19 1.87514 0.00001 0.00000 0.00060 0.00060 1.87574 A20 1.92127 0.00003 0.00000 -0.00031 -0.00031 1.92096 A21 1.98203 -0.00008 0.00000 -0.00047 -0.00047 1.98156 A22 1.85820 -0.00002 0.00000 -0.00010 -0.00010 1.85810 A23 1.90391 -0.00001 0.00000 0.00006 0.00007 1.90398 A24 1.91861 0.00007 0.00000 0.00025 0.00025 1.91886 A25 1.98218 -0.00010 0.00000 -0.00018 -0.00018 1.98200 A26 1.92099 0.00003 0.00000 0.00057 0.00057 1.92155 A27 1.87614 0.00000 0.00000 -0.00099 -0.00099 1.87516 A28 1.91889 0.00007 0.00000 -0.00008 -0.00009 1.91881 A29 1.90365 0.00002 0.00000 0.00026 0.00026 1.90391 A30 1.85727 -0.00001 0.00000 0.00044 0.00044 1.85771 A31 1.54929 0.00000 0.00000 -0.00368 -0.00367 1.54561 A32 1.87906 -0.00006 0.00000 -0.00125 -0.00127 1.87779 A33 1.74579 0.00001 0.00000 0.00012 0.00013 1.74591 A34 2.20118 0.00006 0.00000 0.00065 0.00064 2.20182 A35 2.10209 -0.00004 0.00000 0.00138 0.00137 2.10346 A36 1.86699 0.00000 0.00000 0.00059 0.00060 1.86759 A37 1.87586 -0.00005 0.00000 0.00157 0.00155 1.87741 A38 1.54263 0.00005 0.00000 0.00449 0.00450 1.54714 A39 1.74344 -0.00004 0.00000 0.00358 0.00358 1.74703 A40 2.20385 0.00001 0.00000 -0.00212 -0.00215 2.20170 A41 1.86772 0.00010 0.00000 -0.00021 -0.00021 1.86751 A42 2.10500 -0.00010 0.00000 -0.00251 -0.00253 2.10247 A43 1.90285 0.00000 0.00000 -0.00019 -0.00019 1.90265 A44 2.35151 -0.00001 0.00000 0.00058 0.00058 2.35209 A45 2.02880 0.00000 0.00000 -0.00039 -0.00039 2.02840 A46 1.90289 -0.00003 0.00000 -0.00032 -0.00032 1.90256 A47 2.35224 -0.00001 0.00000 -0.00011 -0.00011 2.35213 A48 2.02802 0.00004 0.00000 0.00043 0.00043 2.02844 A49 1.88426 -0.00008 0.00000 0.00015 0.00015 1.88441 D1 0.00036 0.00000 0.00000 -0.00038 -0.00038 -0.00003 D2 -2.97231 -0.00002 0.00000 -0.00022 -0.00022 -2.97253 D3 2.97050 0.00004 0.00000 0.00215 0.00214 2.97264 D4 -0.00217 0.00002 0.00000 0.00230 0.00230 0.00014 D5 0.01175 0.00007 0.00000 0.00700 0.00700 0.01875 D6 -2.72335 -0.00001 0.00000 0.00057 0.00056 -2.72279 D7 1.81678 0.00001 0.00000 0.00632 0.00632 1.82310 D8 -2.95757 0.00003 0.00000 0.00431 0.00431 -2.95327 D9 0.59052 -0.00005 0.00000 -0.00213 -0.00213 0.58839 D10 -1.15254 -0.00003 0.00000 0.00362 0.00363 -1.14891 D11 2.94936 0.00003 0.00000 0.00497 0.00497 2.95433 D12 -0.58528 -0.00001 0.00000 -0.00337 -0.00337 -0.58865 D13 1.14825 0.00006 0.00000 0.00164 0.00163 1.14988 D14 -0.02248 0.00001 0.00000 0.00498 0.00498 -0.01750 D15 2.72606 -0.00003 0.00000 -0.00336 -0.00336 2.72270 D16 -1.82359 0.00004 0.00000 0.00165 0.00165 -1.82195 D17 1.54083 0.00007 0.00000 0.00390 0.00390 1.54473 D18 -2.72577 0.00007 0.00000 0.00395 0.00395 -2.72181 D19 -0.56620 0.00012 0.00000 0.00370 0.00370 -0.56250 D20 -1.20901 -0.00004 0.00000 -0.00209 -0.00209 -1.21110 D21 0.80758 -0.00004 0.00000 -0.00204 -0.00204 0.80554 D22 2.96715 0.00002 0.00000 -0.00229 -0.00230 2.96485 D23 -2.98253 0.00000 0.00000 0.00136 0.00136 -2.98117 D24 -0.96593 0.00000 0.00000 0.00141 0.00141 -0.96453 D25 1.19363 0.00005 0.00000 0.00116 0.00115 1.19479 D26 -3.04362 -0.00009 0.00000 -0.01006 -0.01005 -3.05367 D27 1.01029 -0.00014 0.00000 -0.00905 -0.00905 1.00124 D28 -0.93668 -0.00013 0.00000 -0.00936 -0.00935 -0.94603 D29 -0.92055 -0.00003 0.00000 -0.00976 -0.00976 -0.93032 D30 3.13336 -0.00008 0.00000 -0.00876 -0.00876 3.12460 D31 1.18639 -0.00007 0.00000 -0.00906 -0.00907 1.17732 D32 1.12849 -0.00005 0.00000 -0.00960 -0.00959 1.11889 D33 -1.10078 -0.00010 0.00000 -0.00860 -0.00859 -1.10937 D34 -3.04776 -0.00009 0.00000 -0.00890 -0.00889 -3.05665 D35 0.55883 -0.00006 0.00000 0.00428 0.00428 0.56311 D36 2.71865 -0.00002 0.00000 0.00447 0.00447 2.72312 D37 -1.54864 -0.00001 0.00000 0.00475 0.00475 -1.54390 D38 -2.96167 -0.00007 0.00000 -0.00380 -0.00380 -2.96547 D39 -0.80185 -0.00003 0.00000 -0.00361 -0.00361 -0.80546 D40 1.21404 -0.00002 0.00000 -0.00333 -0.00333 1.21070 D41 -1.19474 -0.00006 0.00000 0.00055 0.00056 -1.19418 D42 0.96508 -0.00002 0.00000 0.00075 0.00075 0.96583 D43 2.98097 -0.00002 0.00000 0.00102 0.00102 2.98200 D44 -0.99923 0.00008 0.00000 -0.00672 -0.00672 -1.00595 D45 3.05505 0.00006 0.00000 -0.00646 -0.00646 3.04859 D46 0.94658 0.00015 0.00000 -0.00500 -0.00500 0.94158 D47 -3.12248 0.00002 0.00000 -0.00678 -0.00678 -3.12927 D48 0.93180 0.00000 0.00000 -0.00653 -0.00652 0.92528 D49 -1.17667 0.00010 0.00000 -0.00506 -0.00507 -1.18173 D50 1.11193 0.00007 0.00000 -0.00737 -0.00738 1.10456 D51 -1.11697 0.00006 0.00000 -0.00712 -0.00712 -1.12409 D52 3.05775 0.00015 0.00000 -0.00566 -0.00566 3.05209 D53 0.00412 -0.00003 0.00000 -0.00448 -0.00448 -0.00036 D54 -2.15684 -0.00005 0.00000 -0.00503 -0.00503 -2.16187 D55 2.09604 -0.00008 0.00000 -0.00566 -0.00566 2.09038 D56 -2.08663 0.00002 0.00000 -0.00498 -0.00498 -2.09161 D57 2.03559 0.00000 0.00000 -0.00553 -0.00553 2.03007 D58 0.00530 -0.00004 0.00000 -0.00616 -0.00616 -0.00087 D59 2.16513 0.00000 0.00000 -0.00503 -0.00504 2.16009 D60 0.00417 -0.00002 0.00000 -0.00558 -0.00558 -0.00141 D61 -2.02613 -0.00005 0.00000 -0.00622 -0.00622 -2.03235 D62 -0.00610 0.00003 0.00000 0.00869 0.00869 0.00259 D63 1.76039 0.00006 0.00000 0.01491 0.01491 1.77530 D64 -1.86559 0.00006 0.00000 0.00410 0.00410 -1.86149 D65 -1.78276 0.00006 0.00000 0.01428 0.01429 -1.76847 D66 -0.01626 0.00009 0.00000 0.02051 0.02051 0.00424 D67 2.64094 0.00008 0.00000 0.00969 0.00970 2.65064 D68 1.85704 0.00002 0.00000 0.00855 0.00856 1.86560 D69 -2.65965 0.00005 0.00000 0.01478 0.01477 -2.64488 D70 -0.00245 0.00005 0.00000 0.00396 0.00396 0.00152 D71 1.95211 -0.00007 0.00000 -0.00357 -0.00358 1.94853 D72 -1.19903 -0.00005 0.00000 -0.00425 -0.00426 -1.20329 D73 -2.68163 -0.00008 0.00000 -0.00754 -0.00754 -2.68918 D74 0.45041 -0.00006 0.00000 -0.00822 -0.00822 0.44219 D75 -0.00426 -0.00001 0.00000 -0.00243 -0.00243 -0.00669 D76 3.12778 0.00001 0.00000 -0.00312 -0.00311 3.12467 D77 -1.94377 -0.00003 0.00000 -0.00734 -0.00733 -1.95111 D78 1.20796 0.00002 0.00000 -0.00659 -0.00658 1.20138 D79 0.00840 -0.00007 0.00000 -0.00427 -0.00427 0.00413 D80 -3.12306 -0.00002 0.00000 -0.00351 -0.00352 -3.12657 D81 2.69861 -0.00004 0.00000 -0.01427 -0.01426 2.68435 D82 -0.43285 0.00001 0.00000 -0.01351 -0.01351 -0.44636 D83 0.00953 -0.00003 0.00000 -0.00025 -0.00026 0.00927 D84 -3.12450 -0.00005 0.00000 0.00028 0.00028 -3.12423 D85 -0.01106 0.00006 0.00000 0.00273 0.00274 -0.00833 D86 3.12251 0.00002 0.00000 0.00213 0.00213 3.12465 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.034440 0.001800 NO RMS Displacement 0.005788 0.001200 NO Predicted change in Energy=-1.031727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935751 -0.697775 1.431246 2 1 0 0.475555 -1.253428 2.262447 3 6 0 0.936388 0.698802 1.431191 4 1 0 0.476692 1.254951 2.262306 5 6 0 1.340676 -1.356922 0.272822 6 1 0 1.185061 -2.443856 0.174806 7 6 0 1.341830 1.357218 0.272446 8 1 0 1.188205 2.444421 0.174502 9 6 0 2.401965 -0.762122 -0.588509 10 1 0 3.394514 -1.130883 -0.205289 11 1 0 2.304583 -1.144846 -1.639164 12 6 0 2.402667 0.760967 -0.588409 13 1 0 2.307123 1.143852 -1.639155 14 1 0 3.395306 1.128708 -0.204248 15 6 0 -0.296013 -0.702859 -0.979479 16 1 0 0.090969 -1.346233 -1.773754 17 6 0 -0.297010 0.705427 -0.977413 18 1 0 0.085727 1.351585 -1.771511 19 6 0 -1.450679 -1.140440 -0.146904 20 6 0 -1.451173 1.138859 -0.141705 21 8 0 -2.118199 -0.002073 0.346736 22 8 0 -1.920229 2.217950 0.182726 23 8 0 -1.919565 -2.221208 0.172245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100648 0.000000 3 C 1.396578 2.171303 0.000000 4 H 2.171298 2.508378 1.100624 0.000000 5 C 1.392977 2.172039 2.394007 3.395054 0.000000 6 H 2.165547 2.505747 3.393618 4.305882 1.102383 7 C 2.393891 3.394997 1.393048 2.172203 2.714141 8 H 3.393602 4.305981 2.165609 2.505996 3.805670 9 C 2.496664 3.475685 2.891609 3.987782 1.490642 10 H 2.985188 3.824273 3.473932 4.504988 2.120834 11 H 3.391311 4.310418 3.833806 4.931701 2.151693 12 C 2.891155 3.987346 2.496522 3.475626 2.520913 13 H 3.834008 4.931946 3.391756 4.310942 3.292955 14 H 3.472793 4.503788 2.984251 3.823367 3.259978 15 C 2.707187 3.377652 3.048737 3.865135 2.162131 16 H 3.377303 4.055544 3.894685 4.817128 2.397990 17 C 3.048002 3.864022 2.706047 3.375852 2.915200 18 H 3.896161 4.817767 3.377432 4.053872 3.618039 19 C 2.895091 3.086765 3.401659 3.906015 2.831024 20 C 3.397765 3.900675 2.892767 3.083734 3.767649 21 O 3.314629 3.458814 3.316288 3.461644 3.715494 22 O 4.268123 4.702710 3.467958 3.316210 4.839559 23 O 3.472572 3.322972 4.274093 4.711059 3.374356 6 7 8 9 10 6 H 0.000000 7 C 3.805559 0.000000 8 H 4.888278 1.102363 0.000000 9 C 2.211727 2.521256 3.512451 0.000000 10 H 2.598087 3.260735 4.218393 1.126054 0.000000 11 H 2.496246 3.292639 4.173550 1.122424 1.801150 12 C 3.512258 1.490625 2.211553 1.523089 2.170171 13 H 4.173863 2.152101 2.496560 2.178437 2.900485 14 H 4.218066 2.120429 2.597276 2.170166 2.259592 15 C 2.560669 2.914407 3.666054 2.726803 3.795072 16 H 2.489719 3.613895 4.400987 2.662085 3.663314 17 C 3.666351 2.161661 2.560640 3.096677 4.194707 18 H 4.404777 2.399080 2.489320 3.351448 4.423095 19 C 2.957959 3.769915 4.462986 3.896281 4.845555 20 C 4.459346 2.831973 2.961553 4.319726 5.351305 21 O 4.111373 3.718197 4.116711 4.678059 5.654109 22 O 5.601369 3.374898 3.116684 5.306316 6.293785 23 O 3.112601 4.842713 5.605919 4.624208 5.437902 11 12 13 14 15 11 H 0.000000 12 C 2.178493 0.000000 13 H 2.288699 1.122407 0.000000 14 H 2.901328 1.126119 1.800924 0.000000 15 C 2.719124 3.094931 3.259116 4.193025 0.000000 16 H 2.226827 3.345039 3.336163 4.416710 1.092958 17 C 3.260323 2.728125 2.722431 3.796070 1.408288 18 H 3.342604 2.667727 2.235010 3.668691 2.234677 19 C 4.040897 4.319555 4.643909 5.351251 1.489266 20 C 4.643640 3.898004 4.045637 4.846893 2.329847 21 O 4.981036 4.679205 4.984013 5.655173 2.360150 22 O 5.698834 4.626540 4.726885 5.439770 3.538351 23 O 4.720507 5.306002 5.698219 6.293770 2.503552 16 17 18 19 20 16 H 0.000000 17 C 2.234725 0.000000 18 H 2.697824 1.092977 0.000000 19 C 2.250705 2.329790 3.348146 0.000000 20 C 3.349249 1.489418 2.250241 2.279305 0.000000 21 O 3.344199 2.360224 3.343150 1.408950 1.408980 22 O 4.536092 2.503695 2.931466 3.407039 1.220535 23 O 2.931679 3.538303 4.534780 1.220561 3.407052 21 22 23 21 O 0.000000 22 O 2.234859 0.000000 23 O 2.234829 4.439170 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 0.846945 -0.694692 1.437943 2 1 0 0.350158 -1.248107 2.249336 3 6 0 0.848569 0.701881 1.434664 4 1 0 0.353069 1.260263 2.243406 5 6 0 1.302087 -1.356811 0.300037 6 1 0 1.150178 -2.443880 0.197785 7 6 0 1.305169 1.357319 0.293394 8 1 0 1.156779 2.444381 0.186240 9 6 0 2.400738 -0.764681 -0.515046 10 1 0 3.375166 -1.133135 -0.087579 11 1 0 2.349504 -1.149821 -1.568079 12 6 0 2.402509 0.758403 -0.518460 13 1 0 2.353655 1.138868 -1.573286 14 1 0 3.377504 1.126451 -0.091764 15 6 0 -0.277336 -0.704717 -1.024730 16 1 0 0.143835 -1.350194 -1.799670 17 6 0 -0.277430 0.703570 -1.025988 18 1 0 0.140402 1.347625 -1.803940 19 6 0 -1.467895 -1.139639 -0.242858 20 6 0 -1.467012 1.139666 -0.242992 21 8 0 -2.155727 0.000289 0.218219 22 8 0 -1.949154 2.219800 0.057930 23 8 0 -1.951158 -2.219370 0.057822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578703 0.8577557 0.6507746 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 468.6035752058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002122 -0.000302 0.000697 Ang= 0.26 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) = -0.515035249298E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 -0.000108950 -0.000523987 0.000221529 2 1 -0.000004101 -0.000010909 0.000028061 3 6 -0.000111424 0.000487892 0.000162075 4 1 0.000000249 0.000025535 0.000030419 5 6 0.000074762 -0.000108949 -0.000264093 6 1 0.000017350 0.000006803 -0.000015107 7 6 0.000045372 0.000090215 -0.000262707 8 1 -0.000017845 -0.000000876 -0.000026826 9 6 -0.000095545 0.000078413 0.000045064 10 1 0.000005992 0.000002938 -0.000005090 11 1 0.000067296 -0.000000946 -0.000006179 12 6 0.000006147 -0.000034565 0.000005857 13 1 -0.000031680 0.000006861 0.000006177 14 1 0.000009827 -0.000022391 -0.000011061 15 6 0.000046790 -0.000400150 0.000096886 16 1 -0.000120264 0.000014895 -0.000060727 17 6 0.000078547 0.000439528 0.000109238 18 1 0.000052968 -0.000013068 0.000013783 19 6 0.000065065 0.000036417 -0.000007070 20 6 -0.000006849 -0.000124439 -0.000121629 21 8 0.000010282 0.000033816 0.000036332 22 8 0.000007981 0.000022929 0.000021738 23 8 0.000008032 -0.000005963 0.000003332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523987 RMS 0.000134702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521030 RMS 0.000062194 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06045 0.00172 0.00378 0.00900 0.00930 Eigenvalues --- 0.01112 0.01311 0.01405 0.01891 0.02226 Eigenvalues --- 0.02245 0.02650 0.02846 0.03266 0.03588 Eigenvalues --- 0.03682 0.03710 0.04144 0.04200 0.04384 Eigenvalues --- 0.04542 0.04585 0.04934 0.05274 0.06147 Eigenvalues --- 0.06430 0.07312 0.07523 0.07976 0.08105 Eigenvalues --- 0.08735 0.09574 0.09819 0.10190 0.12260 Eigenvalues --- 0.13503 0.15646 0.16921 0.18045 0.28025 Eigenvalues --- 0.31562 0.32335 0.32436 0.33169 0.36153 Eigenvalues --- 0.37652 0.39554 0.39907 0.40467 0.41178 Eigenvalues --- 0.41568 0.41881 0.42484 0.43565 0.44245 Eigenvalues --- 0.45373 0.49107 0.49833 0.54846 0.61154 Eigenvalues --- 0.72947 1.19473 1.20702 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D6 D69 1 0.56998 0.54628 0.14105 -0.13840 -0.13723 D15 D9 D73 D12 D81 1 0.13391 -0.12582 -0.12558 0.12214 0.12145 RFO step: Lambda0=2.430629161D-07 Lambda=-2.94623532D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141844 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07992 0.00003 0.00000 -0.00003 -0.00003 2.07989 R2 2.63915 0.00052 0.00000 0.00145 0.00145 2.64060 R3 2.63234 0.00022 0.00000 0.00018 0.00018 2.63252 R4 2.07988 0.00004 0.00000 0.00000 0.00000 2.07988 R5 2.63248 0.00021 0.00000 0.00011 0.00011 2.63259 R6 2.08320 -0.00001 0.00000 -0.00005 -0.00005 2.08316 R7 2.81690 0.00003 0.00000 -0.00028 -0.00028 2.81663 R8 4.08583 -0.00004 0.00000 0.00118 0.00118 4.08701 R9 2.08316 0.00000 0.00000 0.00003 0.00003 2.08320 R10 2.81687 0.00001 0.00000 -0.00017 -0.00017 2.81670 R11 4.08495 -0.00013 0.00000 0.00037 0.00037 4.08531 R12 2.12793 0.00000 0.00000 0.00014 0.00014 2.12807 R13 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R14 2.87822 0.00004 0.00000 -0.00028 -0.00028 2.87794 R15 2.12104 0.00000 0.00000 0.00004 0.00004 2.12108 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.06539 -0.00001 0.00000 -0.00009 -0.00009 2.06530 R18 2.66128 0.00029 0.00000 0.00039 0.00039 2.66167 R19 2.81430 -0.00008 0.00000 -0.00005 -0.00005 2.81425 R20 2.06543 0.00000 0.00000 -0.00006 -0.00006 2.06536 R21 2.81459 -0.00009 0.00000 -0.00017 -0.00017 2.81442 R22 2.66253 0.00005 0.00000 0.00001 0.00002 2.66255 R23 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R24 2.66259 0.00003 0.00000 -0.00013 -0.00013 2.66245 R25 2.30648 0.00002 0.00000 0.00006 0.00006 2.30653 A1 2.10025 0.00004 0.00000 -0.00011 -0.00011 2.10014 A2 2.10678 0.00005 0.00000 0.00043 0.00043 2.10721 A3 2.06352 -0.00008 0.00000 -0.00031 -0.00031 2.06321 A4 2.10027 0.00004 0.00000 -0.00013 -0.00013 2.10015 A5 2.06327 -0.00006 0.00000 -0.00008 -0.00008 2.06319 A6 2.10698 0.00002 0.00000 0.00024 0.00024 2.10721 A7 2.09378 -0.00004 0.00000 0.00021 0.00021 2.09399 A8 2.09287 0.00000 0.00000 0.00004 0.00004 2.09291 A9 1.68955 0.00002 0.00000 -0.00093 -0.00093 1.68863 A10 2.02925 0.00003 0.00000 -0.00008 -0.00008 2.02916 A11 1.71117 0.00002 0.00000 -0.00025 -0.00025 1.71092 A12 1.65446 -0.00005 0.00000 0.00078 0.00078 1.65523 A13 2.09381 -0.00003 0.00000 0.00009 0.00009 2.09389 A14 2.09261 0.00001 0.00000 0.00034 0.00034 2.09295 A15 1.68885 0.00002 0.00000 -0.00018 -0.00018 1.68867 A16 2.02903 0.00003 0.00000 -0.00006 -0.00007 2.02897 A17 1.71161 0.00001 0.00000 -0.00046 -0.00046 1.71116 A18 1.65592 -0.00004 0.00000 -0.00030 -0.00030 1.65562 A19 1.87574 -0.00001 0.00000 -0.00032 -0.00032 1.87542 A20 1.92096 0.00000 0.00000 0.00048 0.00048 1.92144 A21 1.98156 0.00007 0.00000 0.00045 0.00045 1.98202 A22 1.85810 -0.00001 0.00000 -0.00051 -0.00051 1.85760 A23 1.90398 -0.00001 0.00000 -0.00026 -0.00026 1.90372 A24 1.91886 -0.00004 0.00000 0.00007 0.00007 1.91894 A25 1.98200 0.00006 0.00000 -0.00001 -0.00001 1.98199 A26 1.92155 -0.00003 0.00000 -0.00029 -0.00029 1.92127 A27 1.87516 -0.00001 0.00000 0.00030 0.00030 1.87546 A28 1.91881 -0.00002 0.00000 0.00010 0.00010 1.91891 A29 1.90391 -0.00002 0.00000 -0.00015 -0.00015 1.90375 A30 1.85771 0.00002 0.00000 0.00006 0.00006 1.85777 A31 1.54561 0.00004 0.00000 0.00110 0.00110 1.54671 A32 1.87779 -0.00001 0.00000 -0.00030 -0.00030 1.87749 A33 1.74591 -0.00001 0.00000 -0.00061 -0.00061 1.74530 A34 2.20182 -0.00004 0.00000 0.00000 0.00000 2.20182 A35 2.10346 0.00002 0.00000 -0.00009 -0.00009 2.10337 A36 1.86759 0.00000 0.00000 -0.00007 -0.00007 1.86752 A37 1.87741 0.00005 0.00000 0.00026 0.00026 1.87767 A38 1.54714 -0.00002 0.00000 -0.00034 -0.00034 1.54680 A39 1.74703 0.00001 0.00000 -0.00107 -0.00107 1.74596 A40 2.20170 -0.00003 0.00000 -0.00002 -0.00002 2.20168 A41 1.86751 -0.00004 0.00000 -0.00014 -0.00014 1.86737 A42 2.10247 0.00006 0.00000 0.00074 0.00074 2.10321 A43 1.90265 -0.00002 0.00000 0.00008 0.00008 1.90274 A44 2.35209 0.00000 0.00000 -0.00005 -0.00005 2.35204 A45 2.02840 0.00002 0.00000 -0.00003 -0.00003 2.02837 A46 1.90256 0.00001 0.00000 0.00021 0.00021 1.90278 A47 2.35213 -0.00001 0.00000 -0.00021 -0.00021 2.35193 A48 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A49 1.88441 0.00004 0.00000 -0.00009 -0.00009 1.88433 D1 -0.00003 0.00000 0.00000 0.00018 0.00018 0.00015 D2 -2.97253 -0.00001 0.00000 -0.00004 -0.00004 -2.97257 D3 2.97264 0.00001 0.00000 0.00033 0.00033 2.97297 D4 0.00014 -0.00001 0.00000 0.00011 0.00011 0.00025 D5 0.01875 0.00000 0.00000 0.00014 0.00014 0.01889 D6 -2.72279 -0.00002 0.00000 -0.00031 -0.00031 -2.72309 D7 1.82310 0.00002 0.00000 -0.00067 -0.00067 1.82243 D8 -2.95327 -0.00001 0.00000 0.00005 0.00005 -2.95322 D9 0.58839 -0.00003 0.00000 -0.00040 -0.00040 0.58798 D10 -1.14891 0.00001 0.00000 -0.00077 -0.00077 -1.14968 D11 2.95433 0.00000 0.00000 -0.00048 -0.00048 2.95384 D12 -0.58865 0.00003 0.00000 0.00053 0.00053 -0.58812 D13 1.14988 -0.00001 0.00000 0.00014 0.00014 1.15003 D14 -0.01750 -0.00001 0.00000 -0.00066 -0.00066 -0.01816 D15 2.72270 0.00001 0.00000 0.00035 0.00035 2.72305 D16 -1.82195 -0.00002 0.00000 -0.00004 -0.00004 -1.82198 D17 1.54473 0.00000 0.00000 -0.00055 -0.00055 1.54417 D18 -2.72181 -0.00002 0.00000 -0.00108 -0.00108 -2.72289 D19 -0.56250 -0.00002 0.00000 -0.00028 -0.00028 -0.56278 D20 -1.21110 0.00000 0.00000 -0.00105 -0.00105 -1.21215 D21 0.80554 -0.00001 0.00000 -0.00158 -0.00158 0.80396 D22 2.96485 -0.00002 0.00000 -0.00078 -0.00078 2.96407 D23 -2.98117 0.00000 0.00000 -0.00116 -0.00116 -2.98233 D24 -0.96453 -0.00002 0.00000 -0.00169 -0.00169 -0.96622 D25 1.19479 -0.00002 0.00000 -0.00089 -0.00089 1.19389 D26 -3.05367 0.00004 0.00000 0.00246 0.00246 -3.05122 D27 1.00124 0.00007 0.00000 0.00211 0.00210 1.00335 D28 -0.94603 0.00008 0.00000 0.00253 0.00253 -0.94351 D29 -0.93032 0.00001 0.00000 0.00239 0.00239 -0.92792 D30 3.12460 0.00004 0.00000 0.00204 0.00204 3.12664 D31 1.17732 0.00005 0.00000 0.00246 0.00246 1.17979 D32 1.11889 0.00004 0.00000 0.00242 0.00242 1.12132 D33 -1.10937 0.00007 0.00000 0.00207 0.00207 -1.10730 D34 -3.05665 0.00008 0.00000 0.00250 0.00250 -3.05416 D35 0.56311 0.00001 0.00000 -0.00091 -0.00091 0.56219 D36 2.72312 0.00001 0.00000 -0.00101 -0.00101 2.72211 D37 -1.54390 0.00001 0.00000 -0.00092 -0.00092 -1.54482 D38 -2.96547 0.00002 0.00000 0.00009 0.00009 -2.96538 D39 -0.80546 0.00002 0.00000 0.00000 0.00000 -0.80546 D40 1.21070 0.00002 0.00000 0.00008 0.00008 1.21079 D41 -1.19418 0.00001 0.00000 -0.00059 -0.00059 -1.19478 D42 0.96583 0.00001 0.00000 -0.00069 -0.00069 0.96514 D43 2.98200 0.00001 0.00000 -0.00060 -0.00060 2.98139 D44 -1.00595 -0.00005 0.00000 0.00116 0.00116 -1.00479 D45 3.04859 -0.00003 0.00000 0.00126 0.00126 3.04984 D46 0.94158 -0.00008 0.00000 0.00065 0.00065 0.94223 D47 -3.12927 -0.00002 0.00000 0.00121 0.00122 -3.12805 D48 0.92528 0.00000 0.00000 0.00131 0.00131 0.92659 D49 -1.18173 -0.00005 0.00000 0.00071 0.00071 -1.18103 D50 1.10456 -0.00005 0.00000 0.00142 0.00142 1.10598 D51 -1.12409 -0.00002 0.00000 0.00152 0.00152 -1.12257 D52 3.05209 -0.00007 0.00000 0.00091 0.00091 3.05300 D53 -0.00036 0.00000 0.00000 0.00080 0.00080 0.00044 D54 -2.16187 0.00001 0.00000 0.00110 0.00110 -2.16077 D55 2.09038 0.00002 0.00000 0.00107 0.00107 2.09145 D56 -2.09161 -0.00002 0.00000 0.00109 0.00109 -2.09052 D57 2.03007 0.00000 0.00000 0.00140 0.00140 2.03147 D58 -0.00087 0.00000 0.00000 0.00136 0.00136 0.00050 D59 2.16009 0.00002 0.00000 0.00181 0.00181 2.16191 D60 -0.00141 0.00004 0.00000 0.00212 0.00212 0.00070 D61 -2.03235 0.00004 0.00000 0.00208 0.00208 -2.03027 D62 0.00259 -0.00001 0.00000 -0.00177 -0.00177 0.00081 D63 1.77530 -0.00001 0.00000 -0.00202 -0.00202 1.77328 D64 -1.86149 -0.00002 0.00000 -0.00062 -0.00062 -1.86211 D65 -1.76847 -0.00003 0.00000 -0.00298 -0.00298 -1.77145 D66 0.00424 -0.00004 0.00000 -0.00323 -0.00323 0.00102 D67 2.65064 -0.00004 0.00000 -0.00183 -0.00183 2.64881 D68 1.86560 -0.00002 0.00000 -0.00262 -0.00262 1.86298 D69 -2.64488 -0.00002 0.00000 -0.00287 -0.00287 -2.64774 D70 0.00152 -0.00003 0.00000 -0.00146 -0.00146 0.00005 D71 1.94853 0.00000 0.00000 0.00044 0.00044 1.94897 D72 -1.20329 -0.00001 0.00000 0.00049 0.00049 -1.20280 D73 -2.68918 0.00004 0.00000 0.00135 0.00135 -2.68783 D74 0.44219 0.00004 0.00000 0.00140 0.00140 0.44359 D75 -0.00669 0.00001 0.00000 0.00104 0.00104 -0.00566 D76 3.12467 0.00000 0.00000 0.00109 0.00109 3.12576 D77 -1.95111 -0.00001 0.00000 0.00163 0.00163 -1.94948 D78 1.20138 -0.00003 0.00000 0.00076 0.00076 1.20214 D79 0.00413 0.00004 0.00000 0.00144 0.00144 0.00557 D80 -3.12657 0.00001 0.00000 0.00057 0.00057 -3.12600 D81 2.68435 0.00001 0.00000 0.00251 0.00251 2.68685 D82 -0.44636 -0.00002 0.00000 0.00164 0.00164 -0.44472 D83 0.00927 0.00001 0.00000 -0.00013 -0.00013 0.00914 D84 -3.12423 0.00002 0.00000 -0.00017 -0.00017 -3.12440 D85 -0.00833 -0.00003 0.00000 -0.00078 -0.00078 -0.00911 D86 3.12465 -0.00001 0.00000 -0.00010 -0.00010 3.12455 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007730 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-1.351582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935014 -0.699259 1.430517 2 1 0 0.474380 -1.255256 2.261223 3 6 0 0.935259 0.698085 1.431010 4 1 0 0.474945 1.253657 2.262172 5 6 0 1.341193 -1.357502 0.271906 6 1 0 1.186135 -2.444392 0.172793 7 6 0 1.341394 1.356998 0.272719 8 1 0 1.187188 2.444132 0.174729 9 6 0 2.402505 -0.761558 -0.588353 10 1 0 3.395000 -1.129576 -0.204061 11 1 0 2.307167 -1.144357 -1.639172 12 6 0 2.402431 0.761383 -0.588177 13 1 0 2.306315 1.144388 -1.638851 14 1 0 3.395053 1.129446 -0.204301 15 6 0 -0.296804 -0.703318 -0.979699 16 1 0 0.088038 -1.347291 -1.774461 17 6 0 -0.296824 0.705178 -0.978277 18 1 0 0.087242 1.350669 -1.772229 19 6 0 -1.450315 -1.139612 -0.144902 20 6 0 -1.450426 1.139566 -0.142451 21 8 0 -2.117010 -0.000554 0.348278 22 8 0 -1.918886 2.219187 0.181186 23 8 0 -1.918852 -2.219919 0.176336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397344 2.171913 0.000000 4 H 2.171910 2.508914 1.100627 0.000000 5 C 1.393070 2.172372 2.394524 3.395541 0.000000 6 H 2.165737 2.506427 3.394290 4.306606 1.102359 7 C 2.394542 3.395546 1.393108 2.172403 2.714500 8 H 3.394334 4.306626 2.165731 2.506379 3.805993 9 C 2.496647 3.475843 2.891573 3.987740 1.490496 10 H 2.984719 3.824060 3.473345 4.504311 2.120523 11 H 3.391741 4.310973 3.834416 4.932342 2.151919 12 C 2.891697 3.987893 2.496741 3.475920 2.521040 13 H 3.834126 4.932023 3.391611 4.310897 3.292705 14 H 3.473987 4.505102 2.985113 3.824388 3.260372 15 C 2.706757 3.376824 3.048512 3.864592 2.162754 16 H 3.377750 4.055178 3.895688 4.817575 2.399608 17 C 3.048304 3.864249 2.706057 3.375939 2.915597 18 H 3.895960 4.817620 3.377239 4.054148 3.617330 19 C 2.892343 3.083385 3.398764 3.902354 2.830852 20 C 3.397916 3.900988 2.891744 3.082577 3.768313 21 O 3.312745 3.456724 3.313119 3.457495 3.715685 22 O 4.268829 4.703832 3.467269 3.315596 4.840357 23 O 3.468419 3.317362 4.270235 4.706029 3.373543 6 7 8 9 10 6 H 0.000000 7 C 3.805871 0.000000 8 H 4.888524 1.102380 0.000000 9 C 2.211522 2.521047 3.512227 0.000000 10 H 2.598046 3.260010 4.217736 1.126128 0.000000 11 H 2.496001 3.293148 4.173949 1.122428 1.800873 12 C 3.512185 1.490536 2.211444 1.522941 2.169900 13 H 4.173272 2.151831 2.496168 2.178400 2.900822 14 H 4.218274 2.120576 2.597447 2.169918 2.259021 15 C 2.560993 2.914986 3.666248 2.728151 3.796409 16 H 2.490230 3.615940 4.402540 2.665837 3.667363 17 C 3.666596 2.161856 2.560406 3.096729 4.194675 18 H 4.403767 2.398906 2.489215 3.350150 4.421768 19 C 2.958758 3.768436 4.461144 3.896639 4.845686 20 C 4.460447 2.830884 2.959646 4.319511 5.350790 21 O 4.112652 3.716075 4.113920 4.677865 5.653497 22 O 5.602696 3.373600 3.114215 5.305794 6.292854 23 O 3.113093 4.840747 5.603647 4.624467 5.437883 11 12 13 14 15 11 H 0.000000 12 C 2.178419 0.000000 13 H 2.288745 1.122429 0.000000 14 H 2.900436 1.126113 1.800974 0.000000 15 C 2.722147 3.095885 3.259558 4.194052 0.000000 16 H 2.232491 3.348161 3.338802 4.419951 1.092909 17 C 3.261646 2.727877 2.721322 3.795919 1.408496 18 H 3.342294 2.666334 2.232628 3.667282 2.234828 19 C 4.043703 4.319018 4.643361 5.350677 1.489237 20 C 4.644996 3.896947 4.043802 4.845885 2.329818 21 O 4.983131 4.677910 4.982507 5.653767 2.360202 22 O 5.699707 4.625029 4.724410 5.438206 3.538339 23 O 4.723573 5.305292 5.697851 6.292910 2.503506 16 17 18 19 20 16 H 0.000000 17 C 2.234873 0.000000 18 H 2.697961 1.092943 0.000000 19 C 2.250582 2.329872 3.348697 0.000000 20 C 3.348848 1.489327 2.250591 2.279180 0.000000 21 O 3.343943 2.360272 3.343812 1.408958 1.408909 22 O 4.535644 2.503530 2.931673 3.406968 1.220564 23 O 2.931671 3.538404 4.535462 1.220567 3.406933 21 22 23 21 O 0.000000 22 O 2.234821 0.000000 23 O 2.234818 4.439109 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 0.845817 -0.697745 1.436425 2 1 0 0.348587 -1.252928 2.246316 3 6 0 0.846062 0.699599 1.435537 4 1 0 0.349149 1.255985 2.244789 5 6 0 1.303250 -1.357130 0.297737 6 1 0 1.152750 -2.444122 0.192891 7 6 0 1.303458 1.357369 0.295854 8 1 0 1.153792 2.444401 0.190002 9 6 0 2.401879 -0.762012 -0.514930 10 1 0 3.376243 -1.129619 -0.086393 11 1 0 2.353492 -1.145861 -1.568573 12 6 0 2.401821 0.760928 -0.516275 13 1 0 2.352662 1.142883 -1.570571 14 1 0 3.376343 1.129401 -0.088881 15 6 0 -0.277290 -0.704239 -1.026322 16 1 0 0.142601 -1.348992 -1.802488 17 6 0 -0.277352 0.704257 -1.026305 18 1 0 0.141748 1.348968 -1.802982 19 6 0 -1.466889 -1.139735 -0.243362 20 6 0 -1.467074 1.139445 -0.243189 21 8 0 -2.154897 -0.000205 0.218461 22 8 0 -1.949483 2.219374 0.058160 23 8 0 -1.949303 -2.219735 0.057738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578285 0.8581171 0.6509615 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 468.6233192257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000486 0.000157 -0.000250 Ang= -0.07 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) = -0.515047285919E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 0.000003169 0.000118629 -0.000013516 2 1 -0.000000551 0.000006202 -0.000006207 3 6 0.000005127 -0.000129267 -0.000016556 4 1 -0.000000792 -0.000003119 -0.000004993 5 6 -0.000040006 0.000022470 0.000007014 6 1 0.000004375 -0.000000720 0.000004630 7 6 -0.000000246 0.000001998 0.000042014 8 1 -0.000006846 -0.000005853 0.000003546 9 6 0.000024052 -0.000015059 -0.000018460 10 1 0.000000254 -0.000004063 0.000002914 11 1 -0.000016015 0.000001466 0.000000955 12 6 -0.000012333 0.000008498 -0.000010529 13 1 0.000000733 0.000000397 -0.000000882 14 1 0.000001217 0.000003231 -0.000003458 15 6 0.000014001 -0.000021674 0.000056327 16 1 -0.000001438 0.000001432 -0.000004301 17 6 -0.000029873 0.000007765 0.000017321 18 1 -0.000001998 -0.000003903 -0.000001070 19 6 0.000026013 -0.000006733 -0.000032232 20 6 0.000044947 0.000018661 -0.000029231 21 8 -0.000004421 -0.000002323 0.000005775 22 8 -0.000009212 0.000007813 -0.000001174 23 8 -0.000000156 -0.000005851 0.000002111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129267 RMS 0.000026265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109548 RMS 0.000011730 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05968 0.00090 0.00197 0.00897 0.00967 Eigenvalues --- 0.01115 0.01315 0.01399 0.01889 0.02236 Eigenvalues --- 0.02310 0.02656 0.02837 0.03296 0.03579 Eigenvalues --- 0.03695 0.03714 0.04144 0.04198 0.04369 Eigenvalues --- 0.04542 0.04586 0.04931 0.05282 0.06172 Eigenvalues --- 0.06452 0.07312 0.07526 0.07997 0.08109 Eigenvalues --- 0.08741 0.09574 0.09827 0.10189 0.12260 Eigenvalues --- 0.13503 0.15646 0.16927 0.18047 0.28048 Eigenvalues --- 0.31595 0.32335 0.32437 0.33169 0.36310 Eigenvalues --- 0.37653 0.39553 0.39907 0.40491 0.41178 Eigenvalues --- 0.41585 0.41881 0.42483 0.43565 0.44315 Eigenvalues --- 0.45394 0.49107 0.49833 0.54819 0.61240 Eigenvalues --- 0.72982 1.19473 1.20703 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D6 D69 1 0.56920 0.54805 0.14412 -0.13645 -0.13198 D15 D9 D73 D19 D12 1 0.13145 -0.12611 -0.12585 0.12315 0.12286 RFO step: Lambda0=1.388491427D-08 Lambda=-4.99689594D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229550 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R2 2.64060 -0.00011 0.00000 -0.00080 -0.00080 2.63980 R3 2.63252 -0.00001 0.00000 -0.00009 -0.00009 2.63243 R4 2.07988 -0.00001 0.00000 0.00003 0.00003 2.07991 R5 2.63259 -0.00001 0.00000 -0.00031 -0.00031 2.63229 R6 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R7 2.81663 0.00000 0.00000 0.00016 0.00016 2.81679 R8 4.08701 -0.00004 0.00000 -0.00219 -0.00219 4.08482 R9 2.08320 -0.00001 0.00000 -0.00005 -0.00005 2.08315 R10 2.81670 0.00000 0.00000 0.00004 0.00004 2.81675 R11 4.08531 -0.00001 0.00000 0.00297 0.00297 4.08828 R12 2.12807 0.00000 0.00000 -0.00003 -0.00003 2.12805 R13 2.12108 0.00000 0.00000 -0.00002 -0.00002 2.12106 R14 2.87794 0.00000 0.00000 0.00020 0.00020 2.87814 R15 2.12108 0.00000 0.00000 0.00001 0.00001 2.12110 R16 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R17 2.06530 0.00000 0.00000 0.00014 0.00014 2.06544 R18 2.66167 0.00001 0.00000 -0.00014 -0.00014 2.66153 R19 2.81425 -0.00003 0.00000 0.00011 0.00011 2.81436 R20 2.06536 0.00000 0.00000 -0.00009 -0.00009 2.06527 R21 2.81442 -0.00004 0.00000 -0.00044 -0.00044 2.81398 R22 2.66255 0.00001 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30653 R24 2.66245 0.00001 0.00000 0.00028 0.00028 2.66274 R25 2.30653 0.00001 0.00000 0.00002 0.00002 2.30655 A1 2.10014 -0.00001 0.00000 0.00002 0.00002 2.10016 A2 2.10721 0.00000 0.00000 -0.00008 -0.00008 2.10713 A3 2.06321 0.00001 0.00000 0.00002 0.00002 2.06323 A4 2.10015 -0.00001 0.00000 -0.00005 -0.00005 2.10009 A5 2.06319 0.00001 0.00000 0.00032 0.00032 2.06351 A6 2.10721 -0.00001 0.00000 -0.00022 -0.00022 2.10699 A7 2.09399 0.00001 0.00000 0.00002 0.00002 2.09400 A8 2.09291 0.00000 0.00000 0.00005 0.00005 2.09296 A9 1.68863 0.00000 0.00000 -0.00005 -0.00005 1.68858 A10 2.02916 -0.00001 0.00000 -0.00025 -0.00025 2.02892 A11 1.71092 0.00000 0.00000 -0.00003 -0.00003 1.71089 A12 1.65523 0.00000 0.00000 0.00055 0.00055 1.65578 A13 2.09389 0.00001 0.00000 -0.00007 -0.00007 2.09383 A14 2.09295 0.00000 0.00000 0.00024 0.00024 2.09319 A15 1.68867 0.00000 0.00000 0.00052 0.00052 1.68919 A16 2.02897 0.00000 0.00000 0.00040 0.00040 2.02937 A17 1.71116 0.00000 0.00000 -0.00028 -0.00028 1.71088 A18 1.65562 0.00000 0.00000 -0.00176 -0.00176 1.65386 A19 1.87542 0.00000 0.00000 -0.00011 -0.00011 1.87531 A20 1.92144 0.00000 0.00000 -0.00028 -0.00028 1.92116 A21 1.98202 -0.00001 0.00000 -0.00004 -0.00004 1.98198 A22 1.85760 0.00000 0.00000 0.00037 0.00037 1.85797 A23 1.90372 0.00000 0.00000 0.00003 0.00004 1.90375 A24 1.91894 0.00001 0.00000 0.00004 0.00004 1.91898 A25 1.98199 -0.00001 0.00000 -0.00015 -0.00015 1.98183 A26 1.92127 0.00000 0.00000 0.00005 0.00005 1.92132 A27 1.87546 0.00000 0.00000 0.00016 0.00016 1.87562 A28 1.91891 0.00001 0.00000 -0.00001 -0.00001 1.91890 A29 1.90375 0.00000 0.00000 0.00010 0.00010 1.90386 A30 1.85777 0.00000 0.00000 -0.00015 -0.00015 1.85762 A31 1.54671 0.00000 0.00000 0.00027 0.00027 1.54699 A32 1.87749 0.00000 0.00000 0.00047 0.00047 1.87795 A33 1.74530 0.00000 0.00000 0.00137 0.00138 1.74667 A34 2.20182 0.00000 0.00000 -0.00040 -0.00040 2.20142 A35 2.10337 -0.00001 0.00000 -0.00055 -0.00055 2.10282 A36 1.86752 0.00000 0.00000 -0.00008 -0.00008 1.86744 A37 1.87767 -0.00001 0.00000 -0.00055 -0.00055 1.87712 A38 1.54680 0.00001 0.00000 -0.00064 -0.00064 1.54616 A39 1.74596 0.00000 0.00000 -0.00074 -0.00074 1.74522 A40 2.20168 0.00000 0.00000 0.00021 0.00021 2.20189 A41 1.86737 0.00001 0.00000 0.00028 0.00028 1.86765 A42 2.10321 -0.00001 0.00000 0.00048 0.00048 2.10369 A43 1.90274 0.00000 0.00000 -0.00009 -0.00009 1.90264 A44 2.35204 0.00000 0.00000 0.00000 0.00000 2.35204 A45 2.02837 0.00000 0.00000 0.00009 0.00009 2.02846 A46 1.90278 -0.00001 0.00000 -0.00015 -0.00015 1.90263 A47 2.35193 0.00001 0.00000 0.00027 0.00027 2.35220 A48 2.02844 0.00000 0.00000 -0.00012 -0.00012 2.02832 A49 1.88433 0.00000 0.00000 0.00004 0.00004 1.88437 D1 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D2 -2.97257 0.00000 0.00000 -0.00031 -0.00031 -2.97288 D3 2.97297 0.00000 0.00000 -0.00032 -0.00032 2.97265 D4 0.00025 0.00000 0.00000 -0.00060 -0.00060 -0.00035 D5 0.01889 0.00000 0.00000 -0.00077 -0.00077 0.01812 D6 -2.72309 0.00000 0.00000 -0.00021 -0.00021 -2.72330 D7 1.82243 0.00000 0.00000 -0.00083 -0.00083 1.82160 D8 -2.95322 0.00000 0.00000 -0.00049 -0.00049 -2.95371 D9 0.58798 0.00000 0.00000 0.00007 0.00007 0.58805 D10 -1.14968 -0.00001 0.00000 -0.00055 -0.00055 -1.15023 D11 2.95384 0.00000 0.00000 -0.00091 -0.00091 2.95293 D12 -0.58812 0.00000 0.00000 0.00082 0.00082 -0.58731 D13 1.15003 0.00000 0.00000 -0.00088 -0.00088 1.14914 D14 -0.01816 0.00000 0.00000 -0.00121 -0.00121 -0.01938 D15 2.72305 0.00000 0.00000 0.00051 0.00051 2.72357 D16 -1.82198 0.00000 0.00000 -0.00119 -0.00119 -1.82317 D17 1.54417 0.00000 0.00000 0.00019 0.00019 1.54436 D18 -2.72289 0.00001 0.00000 0.00043 0.00043 -2.72247 D19 -0.56278 0.00001 0.00000 0.00024 0.00024 -0.56254 D20 -1.21215 0.00000 0.00000 0.00067 0.00067 -1.21148 D21 0.80396 0.00000 0.00000 0.00091 0.00091 0.80488 D22 2.96407 0.00001 0.00000 0.00073 0.00073 2.96480 D23 -2.98233 0.00001 0.00000 0.00047 0.00047 -2.98186 D24 -0.96622 0.00001 0.00000 0.00071 0.00071 -0.96551 D25 1.19389 0.00001 0.00000 0.00053 0.00052 1.19442 D26 -3.05122 -0.00001 0.00000 0.00296 0.00296 -3.04826 D27 1.00335 -0.00001 0.00000 0.00318 0.00318 1.00653 D28 -0.94351 -0.00001 0.00000 0.00255 0.00255 -0.94095 D29 -0.92792 0.00000 0.00000 0.00296 0.00296 -0.92497 D30 3.12664 -0.00001 0.00000 0.00318 0.00318 3.12982 D31 1.17979 -0.00001 0.00000 0.00255 0.00255 1.18234 D32 1.12132 -0.00001 0.00000 0.00281 0.00281 1.12413 D33 -1.10730 -0.00001 0.00000 0.00303 0.00303 -1.10427 D34 -3.05416 -0.00002 0.00000 0.00241 0.00241 -3.05175 D35 0.56219 -0.00001 0.00000 -0.00063 -0.00063 0.56157 D36 2.72211 -0.00001 0.00000 -0.00072 -0.00072 2.72140 D37 -1.54482 -0.00001 0.00000 -0.00078 -0.00078 -1.54560 D38 -2.96538 0.00000 0.00000 0.00093 0.00094 -2.96445 D39 -0.80546 0.00000 0.00000 0.00085 0.00085 -0.80462 D40 1.21079 0.00000 0.00000 0.00078 0.00078 1.21157 D41 -1.19478 -0.00001 0.00000 -0.00022 -0.00022 -1.19500 D42 0.96514 0.00000 0.00000 -0.00031 -0.00031 0.96483 D43 2.98139 0.00000 0.00000 -0.00037 -0.00037 2.98102 D44 -1.00479 0.00001 0.00000 0.00373 0.00373 -1.00106 D45 3.04984 0.00001 0.00000 0.00387 0.00387 3.05371 D46 0.94223 0.00002 0.00000 0.00356 0.00356 0.94579 D47 -3.12805 0.00001 0.00000 0.00374 0.00374 -3.12431 D48 0.92659 0.00000 0.00000 0.00388 0.00388 0.93046 D49 -1.18103 0.00001 0.00000 0.00357 0.00357 -1.17746 D50 1.10598 0.00001 0.00000 0.00373 0.00373 1.10971 D51 -1.12257 0.00001 0.00000 0.00387 0.00387 -1.11870 D52 3.05300 0.00002 0.00000 0.00356 0.00356 3.05656 D53 0.00044 0.00000 0.00000 0.00006 0.00006 0.00050 D54 -2.16077 0.00000 0.00000 0.00012 0.00012 -2.16064 D55 2.09145 0.00000 0.00000 0.00025 0.00025 2.09170 D56 -2.09052 0.00001 0.00000 0.00020 0.00020 -2.09032 D57 2.03147 0.00000 0.00000 0.00026 0.00026 2.03172 D58 0.00050 0.00000 0.00000 0.00038 0.00038 0.00088 D59 2.16191 0.00000 0.00000 -0.00029 -0.00029 2.16161 D60 0.00070 -0.00001 0.00000 -0.00024 -0.00024 0.00047 D61 -2.03027 -0.00001 0.00000 -0.00011 -0.00011 -2.03038 D62 0.00081 0.00000 0.00000 -0.00382 -0.00382 -0.00301 D63 1.77328 0.00000 0.00000 -0.00501 -0.00501 1.76827 D64 -1.86211 0.00000 0.00000 -0.00288 -0.00288 -1.86499 D65 -1.77145 0.00000 0.00000 -0.00438 -0.00438 -1.77583 D66 0.00102 0.00000 0.00000 -0.00557 -0.00557 -0.00455 D67 2.64881 0.00000 0.00000 -0.00344 -0.00344 2.64538 D68 1.86298 0.00000 0.00000 -0.00211 -0.00211 1.86087 D69 -2.64774 0.00000 0.00000 -0.00330 -0.00330 -2.65105 D70 0.00005 0.00000 0.00000 -0.00117 -0.00117 -0.00112 D71 1.94897 0.00000 0.00000 0.00189 0.00189 1.95086 D72 -1.20280 0.00000 0.00000 0.00197 0.00197 -1.20083 D73 -2.68783 0.00000 0.00000 0.00292 0.00292 -2.68491 D74 0.44359 0.00000 0.00000 0.00301 0.00301 0.44659 D75 -0.00566 0.00000 0.00000 0.00086 0.00086 -0.00480 D76 3.12576 0.00000 0.00000 0.00094 0.00094 3.12670 D77 -1.94948 0.00001 0.00000 0.00193 0.00193 -1.94755 D78 1.20214 0.00001 0.00000 0.00243 0.00243 1.20456 D79 0.00557 0.00000 0.00000 0.00112 0.00112 0.00669 D80 -3.12600 0.00000 0.00000 0.00162 0.00162 -3.12438 D81 2.68685 0.00000 0.00000 0.00302 0.00302 2.68988 D82 -0.44472 0.00000 0.00000 0.00352 0.00352 -0.44120 D83 0.00914 0.00000 0.00000 -0.00015 -0.00015 0.00899 D84 -3.12440 0.00000 0.00000 -0.00021 -0.00021 -3.12461 D85 -0.00911 0.00000 0.00000 -0.00058 -0.00058 -0.00969 D86 3.12455 0.00000 0.00000 -0.00098 -0.00098 3.12358 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.013648 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-2.429802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935851 -0.700765 1.430329 2 1 0 0.475663 -1.257785 2.260599 3 6 0 0.935406 0.696154 1.432127 4 1 0 0.474942 1.250681 2.263924 5 6 0 1.341769 -1.357722 0.270955 6 1 0 1.187619 -2.444679 0.171093 7 6 0 1.341229 1.356662 0.274830 8 1 0 1.185577 2.443657 0.177880 9 6 0 2.402485 -0.760541 -0.589325 10 1 0 3.395234 -1.128726 -0.205887 11 1 0 2.306275 -1.142253 -1.640445 12 6 0 2.401969 0.762503 -0.587473 13 1 0 2.305005 1.146626 -1.637668 14 1 0 3.394762 1.130542 -0.204029 15 6 0 -0.296950 -0.704438 -0.978171 16 1 0 0.085853 -1.349825 -1.772873 17 6 0 -0.296219 0.703983 -0.979437 18 1 0 0.090703 1.347909 -1.773206 19 6 0 -1.450731 -1.138426 -0.142443 20 6 0 -1.450250 1.140908 -0.145947 21 8 0 -2.117308 0.002075 0.347553 22 8 0 -1.919318 2.221384 0.173964 23 8 0 -1.919422 -2.217831 0.181582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100632 0.000000 3 C 1.396921 2.171545 0.000000 4 H 2.171511 2.508468 1.100642 0.000000 5 C 1.393022 2.172282 2.394130 3.395155 0.000000 6 H 2.165710 2.506318 3.393914 4.306221 1.102366 7 C 2.394267 3.395263 1.392946 2.172137 2.714387 8 H 3.393874 4.306084 2.165522 2.505948 3.805724 9 C 2.496716 3.475911 2.891461 3.987664 1.490579 10 H 2.984781 3.824147 3.473331 4.504403 2.120503 11 H 3.391553 4.310758 3.834022 4.931938 2.151779 12 C 2.891744 3.987948 2.496797 3.475948 2.521166 13 H 3.834063 4.931953 3.391513 4.310728 3.292784 14 H 3.474342 4.505511 2.985654 3.824993 3.260651 15 C 2.705677 3.375316 3.047933 3.863870 2.161596 16 H 3.377023 4.053310 3.896126 4.817650 2.398879 17 C 3.049309 3.865510 2.707877 3.378307 2.914981 18 H 3.895379 4.817616 3.378234 4.056540 3.614444 19 C 2.891528 3.082183 3.396852 3.899571 2.831439 20 C 3.401453 3.905680 2.894733 3.086405 3.769925 21 O 3.314841 3.459840 3.313172 3.457059 3.717543 22 O 4.274272 4.711114 3.472571 3.323053 4.842943 23 O 3.466042 3.313674 4.266757 4.701033 3.373892 6 7 8 9 10 6 H 0.000000 7 C 3.805858 0.000000 8 H 4.888341 1.102354 0.000000 9 C 2.211438 2.521027 3.512314 0.000000 10 H 2.597578 3.259936 4.218030 1.126115 0.000000 11 H 2.495872 3.293049 4.173850 1.122415 1.801102 12 C 3.512277 1.490558 2.211708 1.523045 2.170007 13 H 4.173445 2.151889 2.496321 2.178488 2.901003 14 H 4.218342 2.120715 2.598196 2.170083 2.259269 15 C 2.559921 2.915781 3.666720 2.727874 3.795874 16 H 2.488293 3.618581 4.405148 2.667363 3.668287 17 C 3.666002 2.163426 2.561555 3.095161 4.193331 18 H 4.400824 2.399655 2.491214 3.345366 4.417028 19 C 2.960657 3.767575 4.459153 3.897406 4.846389 20 C 4.462657 2.831247 2.957973 4.319220 5.351032 21 O 4.115858 3.715060 4.110858 4.678445 5.654478 22 O 5.605820 3.374771 3.112843 5.305890 6.293805 23 O 3.115329 4.839168 5.600937 4.625676 5.438920 11 12 13 14 15 11 H 0.000000 12 C 2.178533 0.000000 13 H 2.288881 1.122435 0.000000 14 H 2.900637 1.126108 1.800875 0.000000 15 C 2.721593 3.096567 3.260604 4.194661 0.000000 16 H 2.234032 3.351342 3.342930 4.422937 1.092984 17 C 3.258604 2.727138 2.719479 3.795596 1.408422 18 H 3.335760 2.662821 2.227559 3.664201 2.234834 19 C 4.044641 4.319129 4.643567 5.350776 1.489294 20 C 4.643041 3.895861 4.040693 4.845371 2.329807 21 O 4.982942 4.677220 4.980758 5.653370 2.360171 22 O 5.697524 4.624029 4.720383 5.438038 3.538352 23 O 4.725799 5.305494 5.698686 6.292921 2.503558 16 17 18 19 20 16 H 0.000000 17 C 2.234647 0.000000 18 H 2.697739 1.092895 0.000000 19 C 2.250351 2.329791 3.349220 0.000000 20 C 3.348171 1.489092 2.250635 2.279337 0.000000 21 O 3.343316 2.360072 3.344279 1.408959 1.409059 22 O 4.534801 2.503456 2.931658 3.407054 1.220573 23 O 2.931631 3.538326 4.536111 1.220565 3.407128 21 22 23 21 O 0.000000 22 O 2.234875 0.000000 23 O 2.234880 4.439222 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 0.847922 -0.702582 1.434274 2 1 0 0.352016 -1.261417 2.242464 3 6 0 0.845995 0.694331 1.438325 4 1 0 0.348630 1.247038 2.249840 5 6 0 1.305389 -1.357222 0.292923 6 1 0 1.156898 -2.444154 0.184569 7 6 0 1.301952 1.357150 0.301192 8 1 0 1.149651 2.444160 0.199222 9 6 0 2.402522 -0.757616 -0.518616 10 1 0 3.377706 -1.125518 -0.092237 11 1 0 2.353288 -1.137660 -1.573585 12 6 0 2.400396 0.765421 -0.514308 13 1 0 2.349598 1.151209 -1.567137 14 1 0 3.374884 1.133743 -0.086721 15 6 0 -0.277124 -0.703376 -1.026409 16 1 0 0.141107 -1.347077 -1.804448 17 6 0 -0.277752 0.705045 -1.025346 18 1 0 0.143259 1.350657 -1.800172 19 6 0 -1.466309 -1.139835 -0.243248 20 6 0 -1.467962 1.139501 -0.243015 21 8 0 -2.155054 -0.000775 0.218637 22 8 0 -1.951807 2.219005 0.057593 23 8 0 -1.947792 -2.220216 0.057967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577228 0.8579561 0.6508966 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 468.6124300357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000890 -0.000105 -0.000374 Ang= -0.11 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) = -0.515040127626E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 -0.000045454 -0.000312474 0.000044506 2 1 -0.000001240 -0.000015922 0.000010112 3 6 -0.000009343 0.000365049 0.000072176 4 1 -0.000010189 0.000008395 0.000008059 5 6 0.000049192 -0.000069855 -0.000079498 6 1 0.000003721 -0.000008560 0.000015679 7 6 0.000024156 0.000031160 -0.000110209 8 1 0.000023309 0.000002525 -0.000017143 9 6 -0.000023647 0.000039695 0.000026631 10 1 0.000002288 0.000002281 -0.000020320 11 1 0.000009951 0.000010739 -0.000002876 12 6 -0.000005693 -0.000033367 0.000029846 13 1 0.000019053 -0.000000827 0.000001627 14 1 -0.000004856 -0.000008561 0.000011274 15 6 -0.000019133 -0.000061450 -0.000103178 16 1 0.000049578 -0.000000429 0.000029429 17 6 0.000031109 0.000038472 0.000056954 18 1 -0.000056528 0.000006046 -0.000024707 19 6 -0.000039414 0.000046784 0.000019029 20 6 -0.000029485 -0.000037592 0.000041316 21 8 0.000010782 0.000002691 -0.000009462 22 8 0.000022862 -0.000017332 0.000008721 23 8 -0.000001020 0.000012532 -0.000007966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365049 RMS 0.000067301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318164 RMS 0.000030982 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06035 0.00126 0.00390 0.00868 0.00978 Eigenvalues --- 0.01112 0.01301 0.01395 0.01884 0.02244 Eigenvalues --- 0.02310 0.02659 0.02827 0.03305 0.03578 Eigenvalues --- 0.03684 0.03740 0.04143 0.04198 0.04355 Eigenvalues --- 0.04541 0.04587 0.04929 0.05293 0.06183 Eigenvalues --- 0.06463 0.07311 0.07522 0.07998 0.08109 Eigenvalues --- 0.08743 0.09575 0.09832 0.10191 0.12262 Eigenvalues --- 0.13503 0.15646 0.16928 0.18051 0.28060 Eigenvalues --- 0.31611 0.32335 0.32437 0.33169 0.36412 Eigenvalues --- 0.37656 0.39553 0.39907 0.40503 0.41178 Eigenvalues --- 0.41595 0.41881 0.42482 0.43565 0.44347 Eigenvalues --- 0.45410 0.49107 0.49833 0.54794 0.61325 Eigenvalues --- 0.72999 1.19473 1.20704 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D6 1 0.56207 0.55459 0.14042 -0.13833 -0.13659 D15 D9 D12 D73 D81 1 0.13290 -0.12384 0.12373 -0.12370 0.12242 RFO step: Lambda0=1.468135053D-08 Lambda=-1.59365355D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180548 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00002 0.00000 0.00000 0.00000 2.07989 R2 2.63980 0.00032 0.00000 0.00062 0.00062 2.64042 R3 2.63243 0.00006 0.00000 0.00006 0.00006 2.63249 R4 2.07991 0.00001 0.00000 -0.00002 -0.00002 2.07989 R5 2.63229 0.00004 0.00000 0.00022 0.00022 2.63250 R6 2.08317 0.00001 0.00000 0.00000 0.00000 2.08317 R7 2.81679 0.00002 0.00000 -0.00010 -0.00010 2.81668 R8 4.08482 0.00002 0.00000 0.00146 0.00146 4.08629 R9 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R10 2.81675 0.00000 0.00000 -0.00005 -0.00005 2.81670 R11 4.08828 0.00002 0.00000 -0.00199 -0.00199 4.08629 R12 2.12805 -0.00001 0.00000 0.00000 0.00000 2.12805 R13 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R14 2.87814 0.00001 0.00000 -0.00015 -0.00015 2.87799 R15 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R16 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R17 2.06544 0.00000 0.00000 -0.00010 -0.00010 2.06534 R18 2.66153 0.00004 0.00000 0.00013 0.00013 2.66166 R19 2.81436 0.00002 0.00000 -0.00011 -0.00011 2.81424 R20 2.06527 0.00000 0.00000 0.00006 0.00006 2.06534 R21 2.81398 0.00001 0.00000 0.00027 0.00027 2.81425 R22 2.66255 -0.00001 0.00000 0.00001 0.00001 2.66256 R23 2.30653 -0.00001 0.00000 0.00001 0.00001 2.30654 R24 2.66274 -0.00002 0.00000 -0.00019 -0.00019 2.66255 R25 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 A1 2.10016 0.00002 0.00000 -0.00004 -0.00004 2.10012 A2 2.10713 0.00001 0.00000 0.00003 0.00003 2.10716 A3 2.06323 -0.00003 0.00000 0.00003 0.00003 2.06326 A4 2.10009 0.00002 0.00000 0.00004 0.00004 2.10014 A5 2.06351 -0.00004 0.00000 -0.00026 -0.00026 2.06325 A6 2.10699 0.00002 0.00000 0.00017 0.00017 2.10717 A7 2.09400 -0.00002 0.00000 -0.00009 -0.00010 2.09391 A8 2.09296 -0.00001 0.00000 0.00006 0.00006 2.09303 A9 1.68858 0.00000 0.00000 0.00006 0.00006 1.68864 A10 2.02892 0.00002 0.00000 0.00015 0.00015 2.02907 A11 1.71089 0.00002 0.00000 0.00020 0.00020 1.71109 A12 1.65578 -0.00001 0.00000 -0.00056 -0.00056 1.65522 A13 2.09383 -0.00002 0.00000 0.00010 0.00010 2.09392 A14 2.09319 0.00000 0.00000 -0.00020 -0.00020 2.09299 A15 1.68919 0.00000 0.00000 -0.00054 -0.00055 1.68864 A16 2.02937 0.00001 0.00000 -0.00028 -0.00029 2.02908 A17 1.71088 0.00002 0.00000 0.00021 0.00021 1.71109 A18 1.65386 -0.00001 0.00000 0.00136 0.00136 1.65523 A19 1.87531 0.00000 0.00000 0.00016 0.00016 1.87548 A20 1.92116 0.00000 0.00000 0.00014 0.00014 1.92130 A21 1.98198 0.00003 0.00000 -0.00001 -0.00001 1.98197 A22 1.85797 0.00000 0.00000 -0.00026 -0.00026 1.85771 A23 1.90375 0.00000 0.00000 0.00003 0.00003 1.90379 A24 1.91898 -0.00003 0.00000 -0.00008 -0.00008 1.91890 A25 1.98183 0.00004 0.00000 0.00018 0.00018 1.98201 A26 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A27 1.87562 -0.00001 0.00000 -0.00017 -0.00017 1.87545 A28 1.91890 -0.00003 0.00000 0.00000 0.00000 1.91890 A29 1.90386 0.00000 0.00000 -0.00009 -0.00009 1.90377 A30 1.85762 0.00001 0.00000 0.00008 0.00008 1.85769 A31 1.54699 -0.00001 0.00000 -0.00025 -0.00025 1.54674 A32 1.87795 0.00002 0.00000 -0.00037 -0.00037 1.87758 A33 1.74667 0.00000 0.00000 -0.00097 -0.00097 1.74571 A34 2.20142 -0.00001 0.00000 0.00028 0.00028 2.20169 A35 2.10282 0.00003 0.00000 0.00046 0.00046 2.10328 A36 1.86744 -0.00002 0.00000 0.00004 0.00004 1.86748 A37 1.87712 0.00002 0.00000 0.00044 0.00044 1.87757 A38 1.54616 0.00000 0.00000 0.00052 0.00053 1.54669 A39 1.74522 -0.00001 0.00000 0.00050 0.00050 1.74573 A40 2.20189 -0.00002 0.00000 -0.00018 -0.00018 2.20172 A41 1.86765 0.00000 0.00000 -0.00018 -0.00018 1.86747 A42 2.10369 0.00001 0.00000 -0.00039 -0.00039 2.10330 A43 1.90264 0.00001 0.00000 0.00008 0.00008 1.90272 A44 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A45 2.02846 -0.00001 0.00000 -0.00007 -0.00007 2.02839 A46 1.90263 0.00000 0.00000 0.00010 0.00010 1.90273 A47 2.35220 -0.00001 0.00000 -0.00017 -0.00017 2.35202 A48 2.02832 0.00000 0.00000 0.00008 0.00008 2.02840 A49 1.88437 0.00001 0.00000 -0.00003 -0.00003 1.88433 D1 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00003 D2 -2.97288 0.00000 0.00000 0.00018 0.00019 -2.97270 D3 2.97265 0.00000 0.00000 0.00005 0.00005 2.97271 D4 -0.00035 0.00000 0.00000 0.00034 0.00034 -0.00002 D5 0.01812 0.00000 0.00000 0.00029 0.00029 0.01842 D6 -2.72330 -0.00001 0.00000 -0.00007 -0.00007 -2.72338 D7 1.82160 0.00001 0.00000 0.00054 0.00054 1.82214 D8 -2.95371 -0.00001 0.00000 0.00015 0.00015 -2.95356 D9 0.58805 -0.00001 0.00000 -0.00022 -0.00022 0.58784 D10 -1.15023 0.00001 0.00000 0.00039 0.00040 -1.14984 D11 2.95293 0.00000 0.00000 0.00065 0.00065 2.95359 D12 -0.58731 0.00000 0.00000 -0.00052 -0.00052 -0.58782 D13 1.14914 -0.00001 0.00000 0.00071 0.00071 1.14986 D14 -0.01938 0.00001 0.00000 0.00095 0.00095 -0.01843 D15 2.72357 0.00000 0.00000 -0.00022 -0.00022 2.72335 D16 -1.82317 0.00000 0.00000 0.00101 0.00101 -1.82216 D17 1.54436 0.00000 0.00000 0.00047 0.00047 1.54484 D18 -2.72247 0.00000 0.00000 0.00033 0.00033 -2.72214 D19 -0.56254 -0.00001 0.00000 0.00032 0.00032 -0.56222 D20 -1.21148 0.00001 0.00000 0.00017 0.00017 -1.21131 D21 0.80488 0.00000 0.00000 0.00003 0.00003 0.80490 D22 2.96480 -0.00001 0.00000 0.00002 0.00002 2.96482 D23 -2.98186 -0.00001 0.00000 0.00022 0.00022 -2.98165 D24 -0.96551 -0.00001 0.00000 0.00007 0.00007 -0.96544 D25 1.19442 -0.00002 0.00000 0.00006 0.00006 1.19448 D26 -3.04826 0.00001 0.00000 -0.00237 -0.00237 -3.05063 D27 1.00653 0.00002 0.00000 -0.00249 -0.00249 1.00403 D28 -0.94095 0.00004 0.00000 -0.00202 -0.00202 -0.94297 D29 -0.92497 -0.00001 0.00000 -0.00241 -0.00241 -0.92738 D30 3.12982 0.00000 0.00000 -0.00253 -0.00253 3.12729 D31 1.18234 0.00002 0.00000 -0.00206 -0.00206 1.18028 D32 1.12413 0.00002 0.00000 -0.00234 -0.00234 1.12179 D33 -1.10427 0.00003 0.00000 -0.00246 -0.00246 -1.10673 D34 -3.05175 0.00005 0.00000 -0.00199 -0.00199 -3.05374 D35 0.56157 0.00002 0.00000 0.00073 0.00073 0.56229 D36 2.72140 0.00001 0.00000 0.00085 0.00085 2.72225 D37 -1.54560 0.00001 0.00000 0.00085 0.00085 -1.54475 D38 -2.96445 0.00001 0.00000 -0.00032 -0.00032 -2.96476 D39 -0.80462 0.00000 0.00000 -0.00019 -0.00019 -0.80481 D40 1.21157 0.00000 0.00000 -0.00019 -0.00019 1.21138 D41 -1.19500 0.00003 0.00000 0.00058 0.00058 -1.19441 D42 0.96483 0.00002 0.00000 0.00071 0.00071 0.96554 D43 2.98102 0.00002 0.00000 0.00071 0.00071 2.98173 D44 -1.00106 -0.00005 0.00000 -0.00294 -0.00294 -1.00400 D45 3.05371 -0.00003 0.00000 -0.00305 -0.00305 3.05066 D46 0.94579 -0.00004 0.00000 -0.00279 -0.00279 0.94300 D47 -3.12431 -0.00003 0.00000 -0.00296 -0.00296 -3.12727 D48 0.93046 -0.00002 0.00000 -0.00306 -0.00306 0.92740 D49 -1.17746 -0.00003 0.00000 -0.00281 -0.00281 -1.18027 D50 1.10971 -0.00005 0.00000 -0.00298 -0.00298 1.10673 D51 -1.11870 -0.00003 0.00000 -0.00308 -0.00308 -1.12179 D52 3.05656 -0.00004 0.00000 -0.00283 -0.00283 3.05374 D53 0.00050 0.00000 0.00000 -0.00056 -0.00056 -0.00006 D54 -2.16064 -0.00001 0.00000 -0.00069 -0.00069 -2.16133 D55 2.09170 0.00000 0.00000 -0.00073 -0.00073 2.09097 D56 -2.09032 -0.00002 0.00000 -0.00078 -0.00078 -2.09110 D57 2.03172 -0.00002 0.00000 -0.00091 -0.00091 2.03081 D58 0.00088 -0.00001 0.00000 -0.00095 -0.00095 -0.00007 D59 2.16161 0.00000 0.00000 -0.00045 -0.00045 2.16117 D60 0.00047 0.00000 0.00000 -0.00058 -0.00058 -0.00011 D61 -2.03038 0.00001 0.00000 -0.00062 -0.00062 -2.03099 D62 -0.00301 0.00001 0.00000 0.00299 0.00299 -0.00002 D63 1.76827 0.00002 0.00000 0.00396 0.00396 1.77222 D64 -1.86499 0.00001 0.00000 0.00231 0.00231 -1.86268 D65 -1.77583 0.00002 0.00000 0.00348 0.00348 -1.77234 D66 -0.00455 0.00003 0.00000 0.00445 0.00445 -0.00010 D67 2.64538 0.00002 0.00000 0.00281 0.00281 2.64818 D68 1.86087 0.00001 0.00000 0.00176 0.00176 1.86263 D69 -2.65105 0.00002 0.00000 0.00273 0.00273 -2.64832 D70 -0.00112 0.00001 0.00000 0.00108 0.00108 -0.00003 D71 1.95086 0.00000 0.00000 -0.00165 -0.00166 1.94920 D72 -1.20083 0.00000 0.00000 -0.00173 -0.00173 -1.20257 D73 -2.68491 -0.00001 0.00000 -0.00243 -0.00243 -2.68733 D74 0.44659 0.00000 0.00000 -0.00251 -0.00251 0.44409 D75 -0.00480 -0.00001 0.00000 -0.00087 -0.00087 -0.00568 D76 3.12670 -0.00001 0.00000 -0.00095 -0.00095 3.12574 D77 -1.94755 -0.00003 0.00000 -0.00159 -0.00158 -1.94913 D78 1.20456 -0.00002 0.00000 -0.00195 -0.00195 1.20262 D79 0.00669 -0.00001 0.00000 -0.00096 -0.00096 0.00573 D80 -3.12438 0.00000 0.00000 -0.00132 -0.00132 -3.12570 D81 2.68988 -0.00002 0.00000 -0.00242 -0.00242 2.68745 D82 -0.44120 -0.00002 0.00000 -0.00279 -0.00279 -0.44398 D83 0.00899 0.00001 0.00000 0.00027 0.00027 0.00927 D84 -3.12461 0.00000 0.00000 0.00033 0.00033 -3.12427 D85 -0.00969 0.00000 0.00000 0.00041 0.00041 -0.00929 D86 3.12358 -0.00001 0.00000 0.00069 0.00069 3.12427 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010645 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-7.894867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935192 -0.699452 1.430501 2 1 0 0.474599 -1.255654 2.261095 3 6 0 0.935244 0.697798 1.431261 4 1 0 0.474719 1.253141 2.262464 5 6 0 1.341326 -1.357470 0.271764 6 1 0 1.186643 -2.444425 0.172720 7 6 0 1.341451 1.357038 0.273238 8 1 0 1.186886 2.444116 0.175363 9 6 0 2.402351 -0.761300 -0.588742 10 1 0 3.394981 -1.129670 -0.205172 11 1 0 2.306231 -1.143574 -1.639684 12 6 0 2.402441 0.761664 -0.587876 13 1 0 2.306482 1.145140 -1.638394 14 1 0 3.395096 1.129459 -0.203811 15 6 0 -0.296760 -0.703700 -0.979277 16 1 0 0.087732 -1.347988 -1.773980 17 6 0 -0.296687 0.704790 -0.978534 18 1 0 0.087945 1.349894 -1.772506 19 6 0 -1.450401 -1.139455 -0.144382 20 6 0 -1.450316 1.139776 -0.143216 21 8 0 -2.117008 -0.000064 0.348164 22 8 0 -1.918917 2.219586 0.179597 23 8 0 -1.919085 -2.219555 0.177339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397250 2.171817 0.000000 4 H 2.171823 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 3.395462 1.393061 2.172335 2.714509 8 H 3.394222 4.306498 2.165694 2.506312 3.805944 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 3.391611 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 4.504866 2.985073 3.824449 3.260209 15 C 2.706428 3.376338 3.048397 3.864362 2.162370 16 H 3.377496 4.054629 3.895778 4.817521 2.399303 17 C 3.048421 3.864378 2.706440 3.376362 2.915347 18 H 3.895754 4.817501 3.377465 4.054620 3.616604 19 C 2.892216 3.083090 3.398448 3.901731 2.830980 20 C 3.398528 3.901806 2.892269 3.083165 3.768516 21 O 3.313084 3.457201 3.313058 3.457183 3.715974 22 O 4.269834 4.705193 3.468247 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 3.260303 4.218109 1.126116 0.000000 11 H 2.496096 3.292891 4.173590 1.122431 1.800942 12 C 3.512219 1.490533 2.211505 1.522965 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 2.560802 2.915334 3.666490 2.727826 3.796003 16 H 2.489863 3.616638 4.403195 2.665792 3.666976 17 C 3.666499 2.162373 2.560805 3.096154 4.194252 18 H 4.403169 2.399249 2.489817 3.348868 4.420550 19 C 2.959307 3.768464 4.460886 3.896685 4.845773 20 C 4.460926 2.831006 2.959329 4.319216 5.350806 21 O 4.113367 3.715949 4.113343 4.677807 5.653690 22 O 5.603352 3.373834 3.113911 5.305599 6.293097 23 O 3.113862 4.840693 5.603293 4.624737 5.438149 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 1.126118 1.800932 0.000000 15 C 2.721248 3.096155 3.260294 4.194237 0.000000 16 H 2.231940 3.348933 3.340198 4.420614 1.092929 17 C 3.260177 2.727846 2.721362 3.796025 1.408491 18 H 3.340033 2.665756 2.231998 3.666967 2.234829 19 C 4.043294 4.319182 4.643879 5.350733 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 4.723622 5.305546 5.698551 6.292988 2.503501 16 17 18 19 20 16 H 0.000000 17 C 2.234818 0.000000 18 H 2.697882 1.092928 0.000000 19 C 2.250540 2.329830 3.348754 0.000000 20 C 3.348724 1.489238 2.250552 2.279231 0.000000 21 O 3.343841 2.360194 3.343867 1.408964 1.408960 22 O 4.535492 2.503498 2.931649 3.406997 1.220568 23 O 2.931654 3.538363 4.535530 1.220568 3.406994 21 22 23 21 O 0.000000 22 O 2.234838 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): 1.2577986 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 468.6216679784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000742 0.000084 0.000364 Ang= 0.10 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) = -0.515048012883E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 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 -0.000005952 0.000014744 0.000000225 2 1 0.000001964 0.000000656 -0.000000227 3 6 -0.000000131 -0.000010497 -0.000004582 4 1 0.000000517 -0.000000882 -0.000000205 5 6 -0.000003362 -0.000003907 0.000002300 6 1 -0.000000593 -0.000001680 -0.000000167 7 6 -0.000000715 -0.000005936 0.000003483 8 1 0.000000019 -0.000000472 -0.000000227 9 6 -0.000002055 0.000003441 -0.000003067 10 1 0.000000203 0.000000380 0.000000060 11 1 0.000001225 0.000000145 -0.000000024 12 6 0.000004414 0.000004313 -0.000002904 13 1 -0.000001890 -0.000000003 0.000000524 14 1 -0.000000210 0.000000301 0.000000299 15 6 -0.000000167 -0.000003339 0.000004830 16 1 0.000000815 -0.000000686 0.000000250 17 6 -0.000000351 0.000003224 0.000008219 18 1 -0.000002573 -0.000000686 -0.000002087 19 6 0.000001021 0.000003182 -0.000003266 20 6 0.000007444 -0.000001726 -0.000002312 21 8 0.000000180 -0.000000923 -0.000003365 22 8 -0.000000442 0.000000514 0.000001158 23 8 0.000000639 -0.000000162 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014744 RMS 0.000003356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011516 RMS 0.000001560 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06008 0.00022 0.00420 0.00871 0.00980 Eigenvalues --- 0.01108 0.01322 0.01379 0.01886 0.02239 Eigenvalues --- 0.02377 0.02661 0.02821 0.03310 0.03567 Eigenvalues --- 0.03681 0.03745 0.04143 0.04197 0.04343 Eigenvalues --- 0.04541 0.04587 0.04928 0.05296 0.06207 Eigenvalues --- 0.06471 0.07311 0.07519 0.08019 0.08111 Eigenvalues --- 0.08753 0.09575 0.09837 0.10192 0.12258 Eigenvalues --- 0.13504 0.15643 0.16932 0.18049 0.28073 Eigenvalues --- 0.31629 0.32335 0.32438 0.33169 0.36510 Eigenvalues --- 0.37658 0.39553 0.39907 0.40518 0.41178 Eigenvalues --- 0.41607 0.41881 0.42482 0.43565 0.44392 Eigenvalues --- 0.45433 0.49107 0.49833 0.54767 0.61365 Eigenvalues --- 0.73024 1.19473 1.20705 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D6 1 0.56436 0.55387 0.13981 -0.13780 -0.13441 D15 D9 D12 D73 D19 1 0.12944 -0.12354 0.12327 -0.12094 0.12019 RFO step: Lambda0=4.601489190D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020211 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64042 -0.00001 0.00000 -0.00005 -0.00005 2.64037 R3 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07990 R5 2.63250 0.00000 0.00000 -0.00002 -0.00002 2.63248 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 0.00011 0.00011 4.08640 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 -0.00002 -0.00002 4.08627 R12 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R13 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87799 0.00000 0.00000 0.00001 0.00001 2.87800 R15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.66166 0.00000 0.00000 -0.00001 -0.00001 2.66165 R19 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R20 2.06534 0.00000 0.00000 0.00001 0.00001 2.06534 R21 2.81425 -0.00001 0.00000 0.00001 0.00001 2.81426 R22 2.66256 0.00000 0.00000 0.00000 0.00000 2.66256 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A5 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A6 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A7 2.09391 0.00000 0.00000 0.00003 0.00003 2.09393 A8 2.09303 0.00000 0.00000 -0.00004 -0.00004 2.09299 A9 1.68864 0.00000 0.00000 0.00003 0.00003 1.68867 A10 2.02907 0.00000 0.00000 0.00002 0.00002 2.02909 A11 1.71109 0.00000 0.00000 -0.00004 -0.00004 1.71105 A12 1.65522 0.00000 0.00000 -0.00002 -0.00002 1.65520 A13 2.09392 0.00000 0.00000 -0.00002 -0.00002 2.09390 A14 2.09299 0.00000 0.00000 0.00007 0.00007 2.09306 A15 1.68864 0.00000 0.00000 -0.00001 -0.00001 1.68863 A16 2.02908 0.00000 0.00000 -0.00003 -0.00003 2.02905 A17 1.71109 0.00000 0.00000 0.00001 0.00001 1.71111 A18 1.65523 0.00000 0.00000 -0.00004 -0.00004 1.65519 A19 1.87548 0.00000 0.00000 -0.00003 -0.00003 1.87545 A20 1.92130 0.00000 0.00000 0.00002 0.00002 1.92131 A21 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.90379 0.00000 0.00000 -0.00002 -0.00001 1.90377 A24 1.91890 0.00000 0.00000 0.00001 0.00001 1.91891 A25 1.98201 0.00000 0.00000 -0.00003 -0.00003 1.98198 A26 1.92132 0.00000 0.00000 -0.00004 -0.00004 1.92128 A27 1.87545 0.00000 0.00000 0.00003 0.00003 1.87549 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91889 A29 1.90377 0.00000 0.00000 0.00002 0.00002 1.90379 A30 1.85769 0.00000 0.00000 0.00002 0.00002 1.85772 A31 1.54674 0.00000 0.00000 -0.00004 -0.00004 1.54670 A32 1.87758 0.00000 0.00000 0.00001 0.00001 1.87759 A33 1.74571 0.00000 0.00000 -0.00010 -0.00010 1.74561 A34 2.20169 0.00000 0.00000 0.00002 0.00002 2.20172 A35 2.10328 0.00000 0.00000 0.00002 0.00002 2.10331 A36 1.86748 0.00000 0.00000 0.00001 0.00001 1.86749 A37 1.87757 0.00000 0.00000 -0.00002 -0.00002 1.87754 A38 1.54669 0.00000 0.00000 0.00000 0.00000 1.54668 A39 1.74573 0.00000 0.00000 0.00010 0.00010 1.74582 A40 2.20172 0.00000 0.00000 0.00001 0.00001 2.20172 A41 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A42 2.10330 0.00000 0.00000 -0.00004 -0.00004 2.10326 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35204 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A47 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A48 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D2 -2.97270 0.00000 0.00000 0.00006 0.00006 -2.97264 D3 2.97271 0.00000 0.00000 0.00004 0.00004 2.97275 D4 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 D5 0.01842 0.00000 0.00000 0.00006 0.00006 0.01847 D6 -2.72338 0.00000 0.00000 0.00002 0.00002 -2.72335 D7 1.82214 0.00000 0.00000 0.00003 0.00003 1.82217 D8 -2.95356 0.00000 0.00000 0.00003 0.00003 -2.95352 D9 0.58784 0.00000 0.00000 0.00000 0.00000 0.58783 D10 -1.14984 0.00000 0.00000 0.00001 0.00001 -1.14983 D11 2.95359 0.00000 0.00000 0.00001 0.00001 2.95360 D12 -0.58782 0.00000 0.00000 0.00004 0.00004 -0.58778 D13 1.14986 0.00000 0.00000 0.00001 0.00001 1.14986 D14 -0.01843 0.00000 0.00000 0.00006 0.00006 -0.01837 D15 2.72335 0.00000 0.00000 0.00009 0.00009 2.72344 D16 -1.82216 0.00000 0.00000 0.00005 0.00005 -1.82211 D17 1.54484 0.00000 0.00000 -0.00028 -0.00028 1.54456 D18 -2.72214 0.00000 0.00000 -0.00028 -0.00028 -2.72242 D19 -0.56222 0.00000 0.00000 -0.00025 -0.00025 -0.56247 D20 -1.21131 0.00000 0.00000 -0.00031 -0.00031 -1.21162 D21 0.80490 0.00000 0.00000 -0.00032 -0.00032 0.80458 D22 2.96482 0.00000 0.00000 -0.00028 -0.00028 2.96454 D23 -2.98165 0.00000 0.00000 -0.00026 -0.00026 -2.98191 D24 -0.96544 0.00000 0.00000 -0.00027 -0.00027 -0.96571 D25 1.19448 0.00000 0.00000 -0.00023 -0.00023 1.19425 D26 -3.05063 0.00000 0.00000 -0.00023 -0.00023 -3.05086 D27 1.00403 0.00000 0.00000 -0.00024 -0.00024 1.00380 D28 -0.94297 0.00000 0.00000 -0.00022 -0.00022 -0.94319 D29 -0.92738 0.00000 0.00000 -0.00020 -0.00020 -0.92758 D30 3.12729 0.00000 0.00000 -0.00022 -0.00022 3.12707 D31 1.18028 0.00000 0.00000 -0.00019 -0.00019 1.18009 D32 1.12179 0.00000 0.00000 -0.00019 -0.00019 1.12160 D33 -1.10673 0.00000 0.00000 -0.00020 -0.00020 -1.10694 D34 -3.05374 0.00000 0.00000 -0.00018 -0.00018 -3.05392 D35 0.56229 0.00000 0.00000 -0.00030 -0.00030 0.56199 D36 2.72225 0.00000 0.00000 -0.00036 -0.00036 2.72189 D37 -1.54475 0.00000 0.00000 -0.00033 -0.00033 -1.54508 D38 -2.96476 0.00000 0.00000 -0.00027 -0.00027 -2.96503 D39 -0.80481 0.00000 0.00000 -0.00032 -0.00032 -0.80513 D40 1.21138 0.00000 0.00000 -0.00030 -0.00030 1.21108 D41 -1.19441 0.00000 0.00000 -0.00028 -0.00028 -1.19469 D42 0.96554 0.00000 0.00000 -0.00033 -0.00033 0.96521 D43 2.98173 0.00000 0.00000 -0.00030 -0.00030 2.98143 D44 -1.00400 0.00000 0.00000 -0.00022 -0.00022 -1.00422 D45 3.05066 0.00000 0.00000 -0.00022 -0.00022 3.05044 D46 0.94300 0.00000 0.00000 -0.00019 -0.00019 0.94281 D47 -3.12727 0.00000 0.00000 -0.00020 -0.00020 -3.12747 D48 0.92740 0.00000 0.00000 -0.00020 -0.00020 0.92720 D49 -1.18027 0.00000 0.00000 -0.00017 -0.00017 -1.18044 D50 1.10673 0.00000 0.00000 -0.00016 -0.00016 1.10657 D51 -1.12179 0.00000 0.00000 -0.00016 -0.00016 -1.12195 D52 3.05374 0.00000 0.00000 -0.00013 -0.00013 3.05360 D53 -0.00006 0.00000 0.00000 0.00038 0.00038 0.00032 D54 -2.16133 0.00000 0.00000 0.00045 0.00045 -2.16088 D55 2.09097 0.00000 0.00000 0.00041 0.00041 2.09138 D56 -2.09110 0.00000 0.00000 0.00041 0.00041 -2.09069 D57 2.03081 0.00000 0.00000 0.00049 0.00049 2.03130 D58 -0.00007 0.00000 0.00000 0.00045 0.00045 0.00037 D59 2.16117 0.00000 0.00000 0.00042 0.00042 2.16159 D60 -0.00011 0.00000 0.00000 0.00050 0.00050 0.00039 D61 -2.03099 0.00000 0.00000 0.00045 0.00045 -2.03054 D62 -0.00002 0.00000 0.00000 0.00027 0.00027 0.00025 D63 1.77222 0.00000 0.00000 0.00025 0.00025 1.77247 D64 -1.86268 0.00000 0.00000 0.00017 0.00017 -1.86251 D65 -1.77234 0.00000 0.00000 0.00030 0.00030 -1.77205 D66 -0.00010 0.00000 0.00000 0.00028 0.00028 0.00018 D67 2.64818 0.00000 0.00000 0.00020 0.00020 2.64838 D68 1.86263 0.00000 0.00000 0.00017 0.00017 1.86279 D69 -2.64832 0.00000 0.00000 0.00015 0.00015 -2.64816 D70 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D71 1.94920 0.00000 0.00000 -0.00007 -0.00007 1.94913 D72 -1.20257 0.00000 0.00000 -0.00006 -0.00006 -1.20263 D73 -2.68733 0.00000 0.00000 -0.00017 -0.00017 -2.68750 D74 0.44409 0.00000 0.00000 -0.00016 -0.00016 0.44393 D75 -0.00568 0.00000 0.00000 -0.00005 -0.00005 -0.00573 D76 3.12574 0.00000 0.00000 -0.00004 -0.00004 3.12570 D77 -1.94913 0.00000 0.00000 -0.00008 -0.00008 -1.94922 D78 1.20262 0.00000 0.00000 -0.00007 -0.00007 1.20255 D79 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D80 -3.12570 0.00000 0.00000 -0.00006 -0.00006 -3.12576 D81 2.68745 0.00000 0.00000 -0.00013 -0.00013 2.68732 D82 -0.44398 0.00000 0.00000 -0.00012 -0.00012 -0.44410 D83 0.00927 0.00000 0.00000 0.00001 0.00001 0.00927 D84 -3.12427 0.00000 0.00000 0.00000 0.00000 -3.12428 D85 -0.00929 0.00000 0.00000 0.00004 0.00004 -0.00925 D86 3.12427 0.00000 0.00000 0.00003 0.00003 3.12430 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.410853D-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) 1.3972 -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(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.409 -DE/DX = 0.0 ! ! R25 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) 118.2156 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7317 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9721 -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) 116.257 -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) 116.2577 -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(7,12,9) 113.5609 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.0833 -DE/DX = 0.0 ! ! A27 A(7,12,14) 107.4555 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9446 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0777 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.438 -DE/DX = 0.0 ! ! A31 A(5,15,16) 88.6218 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.5775 -DE/DX = 0.0 ! ! A33 A(5,15,19) 100.0216 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1478 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.5092 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9986 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.5766 -DE/DX = 0.0 ! ! A38 A(7,17,18) 88.6186 -DE/DX = 0.0 ! ! A39 A(7,17,20) 100.0228 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.149 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9982 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.5101 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.018 -DE/DX = 0.0 ! ! A44 A(15,19,23) 134.7615 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.0181 -DE/DX = 0.0 ! ! A47 A(17,20,22) 134.7609 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.2187 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0015 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3231 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3236 -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) -169.2263 -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) 169.228 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.6797 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.882 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0559 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.0363 -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) -155.9669 -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) 169.8717 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.8358 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.3154 -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) -88.5075 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8684 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.112 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.407 -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) 170.8406 -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) -64.2736 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 174.9662 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0032 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -123.8351 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 119.8037 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -119.8112 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.3569 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0042 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 123.8256 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0063 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.3674 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0012 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 101.541 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -106.7237 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -101.5478 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0056 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 151.7297 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 106.7206 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -151.7373 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.002 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 111.681 -DE/DX = 0.0 ! ! D72 D(5,15,19,23) -68.902 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -153.9728 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 25.4442 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -0.3252 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 179.0919 -DE/DX = 0.0 ! ! D77 D(7,17,20,21) -111.6771 -DE/DX = 0.0 ! ! D78 D(7,17,20,22) 68.905 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) 0.3285 -DE/DX = 0.0 ! ! D80 D(15,17,20,22) -179.0895 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) 153.9797 -DE/DX = 0.0 ! ! D82 D(18,17,20,22) -25.4383 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) 0.5309 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -179.0077 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) -0.5321 -DE/DX = 0.0 ! ! D86 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 0.935192 -0.699452 1.430501 2 1 0 0.474599 -1.255654 2.261095 3 6 0 0.935244 0.697798 1.431261 4 1 0 0.474719 1.253141 2.262464 5 6 0 1.341326 -1.357470 0.271764 6 1 0 1.186643 -2.444425 0.172720 7 6 0 1.341451 1.357038 0.273238 8 1 0 1.186886 2.444116 0.175363 9 6 0 2.402351 -0.761300 -0.588742 10 1 0 3.394981 -1.129670 -0.205172 11 1 0 2.306231 -1.143574 -1.639684 12 6 0 2.402441 0.761664 -0.587876 13 1 0 2.306482 1.145140 -1.638394 14 1 0 3.395096 1.129459 -0.203811 15 6 0 -0.296760 -0.703700 -0.979277 16 1 0 0.087732 -1.347988 -1.773980 17 6 0 -0.296687 0.704790 -0.978534 18 1 0 0.087945 1.349894 -1.772506 19 6 0 -1.450401 -1.139455 -0.144382 20 6 0 -1.450316 1.139776 -0.143216 21 8 0 -2.117008 -0.000064 0.348164 22 8 0 -1.918917 2.219586 0.179597 23 8 0 -1.919085 -2.219555 0.177339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397250 2.171817 0.000000 4 H 2.171823 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 3.395462 1.393061 2.172335 2.714509 8 H 3.394222 4.306498 2.165694 2.506312 3.805944 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 3.391611 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 4.504866 2.985073 3.824449 3.260209 15 C 2.706428 3.376338 3.048397 3.864362 2.162370 16 H 3.377496 4.054629 3.895778 4.817521 2.399303 17 C 3.048421 3.864378 2.706440 3.376362 2.915347 18 H 3.895754 4.817501 3.377465 4.054620 3.616604 19 C 2.892216 3.083090 3.398448 3.901731 2.830980 20 C 3.398528 3.901806 2.892269 3.083165 3.768516 21 O 3.313084 3.457201 3.313058 3.457183 3.715974 22 O 4.269834 4.705193 3.468247 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 3.260303 4.218109 1.126116 0.000000 11 H 2.496096 3.292891 4.173590 1.122431 1.800942 12 C 3.512219 1.490533 2.211505 1.522965 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 2.560802 2.915334 3.666490 2.727826 3.796003 16 H 2.489863 3.616638 4.403195 2.665792 3.666976 17 C 3.666499 2.162373 2.560805 3.096154 4.194252 18 H 4.403169 2.399249 2.489817 3.348868 4.420550 19 C 2.959307 3.768464 4.460886 3.896685 4.845773 20 C 4.460926 2.831006 2.959329 4.319216 5.350806 21 O 4.113367 3.715949 4.113343 4.677807 5.653690 22 O 5.603352 3.373834 3.113911 5.305599 6.293097 23 O 3.113862 4.840693 5.603293 4.624737 5.438149 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 1.126118 1.800932 0.000000 15 C 2.721248 3.096155 3.260294 4.194237 0.000000 16 H 2.231940 3.348933 3.340198 4.420614 1.092929 17 C 3.260177 2.727846 2.721362 3.796025 1.408491 18 H 3.340033 2.665756 2.231998 3.666967 2.234829 19 C 4.043294 4.319182 4.643879 5.350733 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 4.723622 5.305546 5.698551 6.292988 2.503501 16 17 18 19 20 16 H 0.000000 17 C 2.234818 0.000000 18 H 2.697882 1.092928 0.000000 19 C 2.250540 2.329830 3.348754 0.000000 20 C 3.348724 1.489238 2.250552 2.279231 0.000000 21 O 3.343841 2.360194 3.343867 1.408964 1.408960 22 O 4.535492 2.503498 2.931649 3.406997 1.220568 23 O 2.931654 3.538363 4.535530 1.220568 3.406994 21 22 23 21 O 0.000000 22 O 2.234838 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): 1.2577986 0.8580909 0.6509502 ********************************************************************** 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 4.150354 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 4.083421 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 6.258663 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken charges: 1 1 C -0.150354 2 H 0.152715 3 C -0.150354 4 H 0.152715 5 C -0.083418 6 H 0.138721 7 C -0.083421 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 -0.258663 22 O -0.265265 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 -0.258663 22 O -0.265265 23 O -0.265264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0002 Z= -1.9277 Tot= 6.1662 N-N= 4.686216679784D+02 E-N=-8.394467828482D+02 KE=-4.711704186203D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|ETZ13|21-Jan-2016 |0||# opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity||Title Card Required||0,1|C,0.9351921139,-0.6994518868,1.4305006955|H,0.4745994933 ,-1.2556536397,2.2610947146|C,0.935244307,0.6977978196,1.4312608693|H, 0.4747186635,1.2531405633,2.2624641517|C,1.3413257198,-1.3574702404,0. 2717640991|H,1.1866426482,-2.4444250382,0.1727200553|C,1.3414507141,1. 3570380413,0.2732377972|H,1.1868858195,2.444116445,0.1753627234|C,2.40 23508227,-0.7613004187,-0.5887419773|H,3.3949806031,-1.1296702316,-0.2 051719058|H,2.306230674,-1.1435743676,-1.6396836457|C,2.4024414733,0.7 616639283,-0.5878763396|H,2.3064819055,1.1451402506,-1.6383939412|H,3. 3950961282,1.1294589544,-0.2038107513|C,-0.296760374,-0.7037003067,-0. 9792770264|H,0.0877324653,-1.3479876619,-1.7739798759|C,-0.2966872462, 0.7047904322,-0.9785338887|H,0.0879448292,1.3498937857,-1.7725063814|C ,-1.4504009697,-1.1394550545,-0.1443818546|C,-1.4503159575,1.139776115 9,-0.1432155069|O,-2.1170081508,-0.0000639127,0.3481635899|O,-1.918916 6685,2.2195864415,0.1795973715|O,-1.9190852538,-2.2195549991,0.1773393 57||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=6.297e-009|R MSF=3.356e-006|Dipole=2.2683359,0.0003276,-0.8602551|PG=C01 [X(C10H10O 3)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:27:57 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9351921139,-0.6994518868,1.4305006955 H,0,0.4745994933,-1.2556536397,2.2610947146 C,0,0.935244307,0.6977978196,1.4312608693 H,0,0.4747186635,1.2531405633,2.2624641517 C,0,1.3413257198,-1.3574702404,0.2717640991 H,0,1.1866426482,-2.4444250382,0.1727200553 C,0,1.3414507141,1.3570380413,0.2732377972 H,0,1.1868858195,2.444116445,0.1753627234 C,0,2.4023508227,-0.7613004187,-0.5887419773 H,0,3.3949806031,-1.1296702316,-0.2051719058 H,0,2.306230674,-1.1435743676,-1.6396836457 C,0,2.4024414733,0.7616639283,-0.5878763396 H,0,2.3064819055,1.1451402506,-1.6383939412 H,0,3.3950961282,1.1294589544,-0.2038107513 C,0,-0.296760374,-0.7037003067,-0.9792770264 H,0,0.0877324653,-1.3479876619,-1.7739798759 C,0,-0.2966872462,0.7047904322,-0.9785338887 H,0,0.0879448292,1.3498937857,-1.7725063814 C,0,-1.4504009697,-1.1394550545,-0.1443818546 C,0,-1.4503159575,1.1397761159,-0.1432155069 O,0,-2.1170081508,-0.0000639127,0.3481635899 O,0,-1.9189166685,2.2195864415,0.1795973715 O,0,-1.9190852538,-2.2195549991,0.177339357 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) 1.3972 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(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R25 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) 118.2156 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7317 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9721 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) 116.257 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) 116.2577 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(7,12,9) 113.5609 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.0833 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 107.4555 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9446 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0777 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.438 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 88.6218 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.5775 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 100.0216 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.1478 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.5092 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9986 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.5766 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 88.6186 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 100.0228 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.149 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9982 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.5101 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.018 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 134.7615 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2183 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 109.0181 calculate D2E/DX2 analytically ! ! A47 A(17,20,22) 134.7609 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.2187 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9643 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0015 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3231 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3236 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) -169.2263 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) 169.228 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -33.6797 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.882 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.0559 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 156.0363 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) -155.9669 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) 169.8717 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -170.8358 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -55.3154 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) -88.5075 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.8684 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -46.112 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.407 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) 170.8406 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) -64.2736 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 174.9662 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0032 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -123.8351 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 119.8037 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.8112 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.3569 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0042 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 123.8256 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0063 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.3674 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0012 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 101.541 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) -106.7237 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -101.5478 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0056 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 151.7297 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 106.7206 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -151.7373 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.002 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) 111.681 calculate D2E/DX2 analytically ! ! D72 D(5,15,19,23) -68.902 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -153.9728 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 25.4442 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -0.3252 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 179.0919 calculate D2E/DX2 analytically ! ! D77 D(7,17,20,21) -111.6771 calculate D2E/DX2 analytically ! ! D78 D(7,17,20,22) 68.905 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,21) 0.3285 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,22) -179.0895 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,21) 153.9797 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,22) -25.4383 calculate D2E/DX2 analytically ! ! D83 D(15,19,21,20) 0.5309 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -179.0077 calculate D2E/DX2 analytically ! ! D85 D(17,20,21,19) -0.5321 calculate D2E/DX2 analytically ! ! D86 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 0.935192 -0.699452 1.430501 2 1 0 0.474599 -1.255654 2.261095 3 6 0 0.935244 0.697798 1.431261 4 1 0 0.474719 1.253141 2.262464 5 6 0 1.341326 -1.357470 0.271764 6 1 0 1.186643 -2.444425 0.172720 7 6 0 1.341451 1.357038 0.273238 8 1 0 1.186886 2.444116 0.175363 9 6 0 2.402351 -0.761300 -0.588742 10 1 0 3.394981 -1.129670 -0.205172 11 1 0 2.306231 -1.143574 -1.639684 12 6 0 2.402441 0.761664 -0.587876 13 1 0 2.306482 1.145140 -1.638394 14 1 0 3.395096 1.129459 -0.203811 15 6 0 -0.296760 -0.703700 -0.979277 16 1 0 0.087732 -1.347988 -1.773980 17 6 0 -0.296687 0.704790 -0.978534 18 1 0 0.087945 1.349894 -1.772506 19 6 0 -1.450401 -1.139455 -0.144382 20 6 0 -1.450316 1.139776 -0.143216 21 8 0 -2.117008 -0.000064 0.348164 22 8 0 -1.918917 2.219586 0.179597 23 8 0 -1.919085 -2.219555 0.177339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397250 2.171817 0.000000 4 H 2.171823 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 3.395462 1.393061 2.172335 2.714509 8 H 3.394222 4.306498 2.165694 2.506312 3.805944 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 3.391611 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 4.504866 2.985073 3.824449 3.260209 15 C 2.706428 3.376338 3.048397 3.864362 2.162370 16 H 3.377496 4.054629 3.895778 4.817521 2.399303 17 C 3.048421 3.864378 2.706440 3.376362 2.915347 18 H 3.895754 4.817501 3.377465 4.054620 3.616604 19 C 2.892216 3.083090 3.398448 3.901731 2.830980 20 C 3.398528 3.901806 2.892269 3.083165 3.768516 21 O 3.313084 3.457201 3.313058 3.457183 3.715974 22 O 4.269834 4.705193 3.468247 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 3.260303 4.218109 1.126116 0.000000 11 H 2.496096 3.292891 4.173590 1.122431 1.800942 12 C 3.512219 1.490533 2.211505 1.522965 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 2.560802 2.915334 3.666490 2.727826 3.796003 16 H 2.489863 3.616638 4.403195 2.665792 3.666976 17 C 3.666499 2.162373 2.560805 3.096154 4.194252 18 H 4.403169 2.399249 2.489817 3.348868 4.420550 19 C 2.959307 3.768464 4.460886 3.896685 4.845773 20 C 4.460926 2.831006 2.959329 4.319216 5.350806 21 O 4.113367 3.715949 4.113343 4.677807 5.653690 22 O 5.603352 3.373834 3.113911 5.305599 6.293097 23 O 3.113862 4.840693 5.603293 4.624737 5.438149 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 1.126118 1.800932 0.000000 15 C 2.721248 3.096155 3.260294 4.194237 0.000000 16 H 2.231940 3.348933 3.340198 4.420614 1.092929 17 C 3.260177 2.727846 2.721362 3.796025 1.408491 18 H 3.340033 2.665756 2.231998 3.666967 2.234829 19 C 4.043294 4.319182 4.643879 5.350733 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 4.723622 5.305546 5.698551 6.292988 2.503501 16 17 18 19 20 16 H 0.000000 17 C 2.234818 0.000000 18 H 2.697882 1.092928 0.000000 19 C 2.250540 2.329830 3.348754 0.000000 20 C 3.348724 1.489238 2.250552 2.279231 0.000000 21 O 3.343841 2.360194 3.343867 1.408964 1.408960 22 O 4.535492 2.503498 2.931649 3.406997 1.220568 23 O 2.931654 3.538363 4.535530 1.220568 3.406994 21 22 23 21 O 0.000000 22 O 2.234838 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): 1.2577986 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 468.6216679784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\endo_DA_try3_TS.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) = -0.515048012862E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-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=6.51D-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 4.150354 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 4.083421 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 3.678885 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 6.258663 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken charges: 1 1 C -0.150354 2 H 0.152715 3 C -0.150354 4 H 0.152715 5 C -0.083418 6 H 0.138721 7 C -0.083421 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 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265265 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 0.321115 20 C 0.321115 21 O -0.258663 22 O -0.265265 23 O -0.265264 APT charges: 1 1 C -0.188995 2 H 0.147451 3 C -0.188988 4 H 0.147451 5 C -0.066505 6 H 0.098167 7 C -0.066502 8 H 0.098170 9 C -0.041900 10 H 0.050502 11 H 0.036083 12 C -0.041906 13 H 0.036085 14 H 0.050497 15 C -0.150693 16 H 0.116791 17 C -0.150708 18 H 0.116794 19 C 1.115000 20 C 1.115017 21 O -0.809754 22 O -0.711035 23 O -0.711024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041545 3 C -0.041537 5 C 0.031662 7 C 0.031669 9 C 0.044686 12 C 0.044676 15 C -0.033902 17 C -0.033914 19 C 1.115000 20 C 1.115017 21 O -0.809754 22 O -0.711035 23 O -0.711024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0002 Z= -1.9277 Tot= 6.1662 N-N= 4.686216679784D+02 E-N=-8.394467828614D+02 KE=-4.711704186253D+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 --- -806.4328 -1.3212 -0.9414 -0.2681 -0.0104 0.6181 Low frequencies --- 1.7670 62.4422 111.7424 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5137146 23.5698438 8.9852446 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 -- -806.4328 62.4422 111.7424 Red. masses -- 6.7020 4.3328 6.8013 Frc consts -- 2.5680 0.0100 0.0500 IR Inten -- 71.5597 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 -- 113.6085 166.3822 188.0434 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 -- 221.7804 241.4412 340.3413 Red. masses -- 4.0734 3.2215 3.0428 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6949 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 -- 392.2906 447.5196 492.3865 Red. masses -- 10.8456 7.7057 2.1132 Frc consts -- 0.9834 0.9093 0.3019 IR Inten -- 18.4984 0.2211 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 -- 549.6568 583.2022 600.5859 Red. masses -- 6.4140 5.5390 5.4332 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8660 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 -- 677.8538 698.3416 732.3202 Red. masses -- 7.2715 12.1319 5.9007 Frc consts -- 1.9685 3.4859 1.8645 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 -- 773.3454 800.3263 801.8294 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2955 0.9454 62.5392 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 -- 879.6799 895.8331 974.0051 Red. masses -- 1.5251 1.1396 1.5954 Frc consts -- 0.6954 0.5388 0.8918 IR Inten -- 1.6589 15.7521 0.1907 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 -- 980.7598 982.9057 995.1571 Red. masses -- 1.3121 1.4264 1.9000 Frc consts -- 0.7436 0.8119 1.1086 IR Inten -- 1.7844 6.1704 0.0642 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 -- 1058.7400 1060.3986 1071.3679 Red. masses -- 2.1778 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7676 2.3218 7.1398 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 -- 1094.0577 1099.5371 1099.7040 Red. masses -- 1.6008 2.3280 1.7799 Frc consts -- 1.1290 1.6583 1.2682 IR Inten -- 5.1867 7.7829 13.9622 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 -- 1165.4616 1170.7362 1182.0120 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6761 1.5636 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 -- 1201.5363 1204.0998 1208.9230 Red. masses -- 1.4138 1.1494 3.0683 Frc consts -- 1.2025 0.9819 2.6421 IR Inten -- 1.1212 33.0875 234.0330 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 -- 1240.4234 1306.5367 1335.6753 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6943 10.9628 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 -- 1391.4344 1391.4811 1403.8581 Red. masses -- 1.1131 8.0488 1.4326 Frc consts -- 1.2697 9.1820 1.6635 IR Inten -- 2.6359 207.6236 10.5589 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 -- 1408.2421 1441.4075 1480.0315 Red. masses -- 2.1035 2.3167 5.6587 Frc consts -- 2.4578 2.8359 7.3032 IR Inten -- 1.5164 3.1193 98.1987 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 -- 1544.9435 1672.4724 1695.3626 Red. masses -- 4.5389 9.5411 8.4342 Frc consts -- 6.3830 15.7241 14.2831 IR Inten -- 2.8018 13.5472 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 -- 2099.3497 2175.7800 2985.5523 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7981 199.8147 0.5079 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 -- 3008.0705 3078.3837 3079.2733 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2903 6.3389 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 -0.53 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 -- 3164.4688 3165.4360 3179.5106 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6680 10.5058 46.0420 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 0.10 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 -- 3189.8805 3220.1791 3226.9894 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8647 52.8103 86.2500 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 -- 1434.841162103.205042772.47215 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 1525.68 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 2026.14 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 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 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 4.378 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 0.340044D-68 -68.468465 -157.654466 Total V=0 0.421605D+17 16.624906 38.280260 Vib (Bot) 0.351639D-82 -82.453903 -189.857128 Vib (Bot) 1 0.330615D+01 0.519322 1.195783 Vib (Bot) 2 0.183221D+01 0.262975 0.605522 Vib (Bot) 3 0.180138D+01 0.255606 0.588554 Vib (Bot) 4 0.121264D+01 0.083732 0.192799 Vib (Bot) 5 0.106508D+01 0.027384 0.063054 Vib (Bot) 6 0.891223D+00 -0.050014 -0.115161 Vib (Bot) 7 0.811592D+00 -0.090662 -0.208757 Vib (Bot) 8 0.545467D+00 -0.263231 -0.606113 Vib (Bot) 9 0.456897D+00 -0.340182 -0.783298 Vib (Bot) 10 0.383965D+00 -0.415708 -0.957203 Vib (Bot) 11 0.336038D+00 -0.473612 -1.090532 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253149 Vib (Bot) 13 0.260447D+00 -0.584281 -1.345357 Vib (Bot) 14 0.248474D+00 -0.604720 -1.392418 Vib (V=0) 0.435981D+03 2.639467 6.077598 Vib (V=0) 1 0.384374D+01 0.584754 1.346446 Vib (V=0) 2 0.239921D+01 0.380068 0.875138 Vib (V=0) 3 0.236949D+01 0.374654 0.862673 Vib (V=0) 4 0.181168D+01 0.258080 0.594252 Vib (V=0) 5 0.167661D+01 0.224431 0.516772 Vib (V=0) 6 0.152190D+01 0.182386 0.419959 Vib (V=0) 7 0.145325D+01 0.162340 0.373801 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 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 -0.000005953 0.000014751 0.000000228 2 1 0.000001964 0.000000656 -0.000000226 3 6 -0.000000132 -0.000010503 -0.000004579 4 1 0.000000518 -0.000000882 -0.000000205 5 6 -0.000003366 -0.000003907 0.000002294 6 1 -0.000000593 -0.000001680 -0.000000167 7 6 -0.000000715 -0.000005936 0.000003478 8 1 0.000000019 -0.000000472 -0.000000227 9 6 -0.000002054 0.000003440 -0.000003066 10 1 0.000000203 0.000000380 0.000000059 11 1 0.000001225 0.000000145 -0.000000024 12 6 0.000004414 0.000004313 -0.000002904 13 1 -0.000001890 -0.000000003 0.000000524 14 1 -0.000000210 0.000000301 0.000000298 15 6 -0.000000163 -0.000003343 0.000004832 16 1 0.000000814 -0.000000686 0.000000250 17 6 -0.000000348 0.000003230 0.000008223 18 1 -0.000002574 -0.000000687 -0.000002087 19 6 0.000001019 0.000003182 -0.000003266 20 6 0.000007447 -0.000001724 -0.000002313 21 8 0.000000179 -0.000000924 -0.000003365 22 8 -0.000000444 0.000000513 0.000001158 23 8 0.000000640 -0.000000163 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014751 RMS 0.000003356 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011519 RMS 0.000001561 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 --- -0.06636 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37232 0.37826 0.38936 0.39522 0.40344 Eigenvalues --- 0.40586 0.44244 0.49744 0.53868 0.60799 Eigenvalues --- 0.67285 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R8 R11 R18 D69 D67 1 0.57042 0.57041 -0.14524 -0.13513 0.13513 R2 R5 R3 D9 D12 1 0.12684 -0.12595 -0.12595 -0.11273 0.11273 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003602 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 2.07989 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 -0.00001 -0.00001 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 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R19 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81425 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R22 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 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 1.65522 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 0.00000 0.00000 1.71110 A18 1.65523 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 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A26 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92130 A27 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A30 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A31 1.54674 0.00000 0.00000 -0.00003 -0.00003 1.54671 A32 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A33 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A34 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A35 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A36 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A37 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A38 1.54669 0.00000 0.00000 0.00003 0.00003 1.54671 A39 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A40 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A41 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A42 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A47 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A48 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 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 2.95359 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 0.00000 0.00000 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 -0.00001 -0.00001 -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 -0.00002 -0.00002 1.19446 D26 -3.05063 0.00000 0.00000 -0.00002 -0.00002 -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 -0.00010 -0.00010 -1.54484 D38 -2.96476 0.00000 0.00000 -0.00003 -0.00003 -2.96480 D39 -0.80481 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 -0.00001 -0.00001 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 0.00000 0.00000 -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 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D54 -2.16133 0.00000 0.00000 0.00008 0.00008 -2.16125 D55 2.09097 0.00000 0.00000 0.00006 0.00006 2.09103 D56 -2.09110 0.00000 0.00000 0.00007 0.00007 -2.09103 D57 2.03081 0.00000 0.00000 0.00010 0.00010 2.03091 D58 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D59 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D60 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D61 -2.03099 0.00000 0.00000 0.00009 0.00009 -2.03091 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 1.77222 0.00000 0.00000 0.00006 0.00006 1.77228 D64 -1.86268 0.00000 0.00000 0.00003 0.00003 -1.86265 D65 -1.77234 0.00000 0.00000 0.00006 0.00006 -1.77228 D66 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D67 2.64818 0.00000 0.00000 0.00007 0.00007 2.64825 D68 1.86263 0.00000 0.00000 0.00003 0.00003 1.86265 D69 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D72 -1.20257 0.00000 0.00000 0.00003 0.00003 -1.20254 D73 -2.68733 0.00000 0.00000 -0.00002 -0.00002 -2.68735 D74 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D75 -0.00568 0.00000 0.00000 0.00001 0.00001 -0.00566 D76 3.12574 0.00000 0.00000 0.00003 0.00003 3.12578 D77 -1.94913 0.00000 0.00000 -0.00008 -0.00008 -1.94921 D78 1.20262 0.00000 0.00000 -0.00008 -0.00008 1.20254 D79 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D80 -3.12570 0.00000 0.00000 -0.00007 -0.00007 -3.12578 D81 2.68745 0.00000 0.00000 -0.00010 -0.00010 2.68735 D82 -0.44398 0.00000 0.00000 -0.00010 -0.00010 -0.44409 D83 0.00927 0.00000 0.00000 -0.00006 -0.00006 0.00921 D84 -3.12427 0.00000 0.00000 -0.00007 -0.00007 -3.12435 D85 -0.00929 0.00000 0.00000 0.00008 0.00008 -0.00921 D86 3.12427 0.00000 0.00000 0.00008 0.00008 3.12435 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.202377D-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) 1.3972 -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(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.409 -DE/DX = 0.0 ! ! R25 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) 118.2156 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7317 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9721 -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) 116.257 -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) 116.2577 -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(7,12,9) 113.5609 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.0833 -DE/DX = 0.0 ! ! A27 A(7,12,14) 107.4555 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9446 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0777 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.438 -DE/DX = 0.0 ! ! A31 A(5,15,16) 88.6218 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.5775 -DE/DX = 0.0 ! ! A33 A(5,15,19) 100.0216 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1478 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.5092 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9986 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.5766 -DE/DX = 0.0 ! ! A38 A(7,17,18) 88.6186 -DE/DX = 0.0 ! ! A39 A(7,17,20) 100.0228 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.149 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9982 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.5101 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.018 -DE/DX = 0.0 ! ! A44 A(15,19,23) 134.7615 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.0181 -DE/DX = 0.0 ! ! A47 A(17,20,22) 134.7609 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.2187 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0015 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3231 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3236 -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) -169.2263 -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) 169.228 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.6797 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.882 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0559 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.0363 -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) -155.9669 -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) 169.8717 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -170.8358 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -55.3154 -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) -88.5075 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.8684 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -46.112 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.407 -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) 170.8406 -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) -64.2736 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 174.9662 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0032 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -123.8351 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 119.8037 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -119.8112 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.3569 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0042 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 123.8256 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0063 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.3674 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) -0.0012 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 101.541 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -106.7237 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -101.5478 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0056 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 151.7297 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 106.7206 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -151.7373 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.002 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 111.681 -DE/DX = 0.0 ! ! D72 D(5,15,19,23) -68.902 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -153.9728 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 25.4442 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -0.3252 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 179.0919 -DE/DX = 0.0 ! ! D77 D(7,17,20,21) -111.6771 -DE/DX = 0.0 ! ! D78 D(7,17,20,22) 68.905 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) 0.3285 -DE/DX = 0.0 ! ! D80 D(15,17,20,22) -179.0895 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) 153.9797 -DE/DX = 0.0 ! ! D82 D(18,17,20,22) -25.4383 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) 0.5309 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -179.0077 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) -0.5321 -DE/DX = 0.0 ! ! 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:28:03 2016.