Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2184. 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 15-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sa njay\opt_exo_am1semi.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; --------------- opt_exo_am1semi --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13443 -0.77294 -0.80175 C 1.05282 -1.28734 0.0109 C 1.0528 1.28743 0.01088 C -0.13447 0.77302 -0.80173 H -0.08485 -1.17908 -1.84617 H -0.08514 1.17927 -1.84615 C 2.33157 -0.76175 -0.63902 H 2.40897 -1.15044 -1.68648 C 2.33164 0.76178 -0.63877 H 2.40951 1.15074 -1.6861 H 1.04687 2.40897 0.01328 H 1.04672 -2.40887 0.01331 C 0.97056 0.76146 1.44146 H 1.84242 1.15059 2.02679 H 0.03871 1.15028 1.92899 C 0.97096 -0.76127 1.44149 H 1.8435 -1.14982 2.02626 H 0.03967 -1.15055 1.92965 C -1.47131 -1.14254 -0.20028 C -1.47134 1.14244 -0.20027 O -2.21367 -0.00011 0.1142 O -2.01367 -2.20884 0.03867 O -2.01399 2.20864 0.03847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5279 estimate D2E/DX2 ! ! R2 R(1,4) 1.546 estimate D2E/DX2 ! ! R3 R(1,5) 1.1217 estimate D2E/DX2 ! ! R4 R(1,19) 1.5118 estimate D2E/DX2 ! ! R5 R(2,7) 1.5277 estimate D2E/DX2 ! ! R6 R(2,12) 1.1215 estimate D2E/DX2 ! ! R7 R(2,16) 1.5264 estimate D2E/DX2 ! ! R8 R(3,4) 1.5279 estimate D2E/DX2 ! ! R9 R(3,9) 1.5277 estimate D2E/DX2 ! ! R10 R(3,11) 1.1216 estimate D2E/DX2 ! ! R11 R(3,13) 1.5264 estimate D2E/DX2 ! ! R12 R(4,6) 1.1217 estimate D2E/DX2 ! ! R13 R(4,20) 1.5118 estimate D2E/DX2 ! ! R14 R(7,8) 1.1199 estimate D2E/DX2 ! ! R15 R(7,9) 1.5235 estimate D2E/DX2 ! ! R16 R(9,10) 1.1199 estimate D2E/DX2 ! ! R17 R(13,14) 1.1199 estimate D2E/DX2 ! ! R18 R(13,15) 1.1213 estimate D2E/DX2 ! ! R19 R(13,16) 1.5227 estimate D2E/DX2 ! ! R20 R(16,17) 1.1199 estimate D2E/DX2 ! ! R21 R(16,18) 1.1212 estimate D2E/DX2 ! ! R22 R(19,21) 1.3983 estimate D2E/DX2 ! ! R23 R(19,22) 1.2199 estimate D2E/DX2 ! ! R24 R(20,21) 1.3983 estimate D2E/DX2 ! ! R25 R(20,23) 1.2199 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6749 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.8143 estimate D2E/DX2 ! ! A3 A(2,1,19) 113.1544 estimate D2E/DX2 ! ! A4 A(4,1,5) 111.2287 estimate D2E/DX2 ! ! A5 A(4,1,19) 104.149 estimate D2E/DX2 ! ! A6 A(5,1,19) 108.7232 estimate D2E/DX2 ! ! A7 A(1,2,7) 107.9576 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.486 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.9235 estimate D2E/DX2 ! ! A10 A(7,2,12) 110.4568 estimate D2E/DX2 ! ! A11 A(7,2,16) 108.9677 estimate D2E/DX2 ! ! A12 A(12,2,16) 110.0186 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.9666 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.4933 estimate D2E/DX2 ! ! A15 A(4,3,13) 109.9114 estimate D2E/DX2 ! ! A16 A(9,3,11) 110.452 estimate D2E/DX2 ! ! A17 A(9,3,13) 108.9713 estimate D2E/DX2 ! ! A18 A(11,3,13) 110.0158 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6734 estimate D2E/DX2 ! ! A20 A(1,4,6) 111.2325 estimate D2E/DX2 ! ! A21 A(1,4,20) 104.1458 estimate D2E/DX2 ! ! A22 A(3,4,6) 109.8207 estimate D2E/DX2 ! ! A23 A(3,4,20) 113.1588 estimate D2E/DX2 ! ! A24 A(6,4,20) 108.7128 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.6546 estimate D2E/DX2 ! ! A26 A(2,7,9) 110.1216 estimate D2E/DX2 ! ! A27 A(8,7,9) 110.317 estimate D2E/DX2 ! ! A28 A(3,9,7) 110.1279 estimate D2E/DX2 ! ! A29 A(3,9,10) 109.6569 estimate D2E/DX2 ! ! A30 A(7,9,10) 110.3135 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.1575 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4382 estimate D2E/DX2 ! ! A33 A(3,13,16) 110.1563 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4131 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.3196 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.3031 estimate D2E/DX2 ! ! A37 A(2,16,13) 110.1593 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.1478 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4466 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.3133 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.3027 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4181 estimate D2E/DX2 ! ! A43 A(1,19,21) 111.052 estimate D2E/DX2 ! ! A44 A(1,19,22) 133.2154 estimate D2E/DX2 ! ! A45 A(21,19,22) 115.7249 estimate D2E/DX2 ! ! A46 A(4,20,21) 111.0546 estimate D2E/DX2 ! ! A47 A(4,20,23) 133.2182 estimate D2E/DX2 ! ! A48 A(21,20,23) 115.7193 estimate D2E/DX2 ! ! A49 A(19,21,20) 109.5819 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -60.0041 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.7042 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 58.7405 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 62.5142 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -57.7775 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -178.7412 estimate D2E/DX2 ! ! D7 D(19,1,2,7) -175.8057 estimate D2E/DX2 ! ! D8 D(19,1,2,12) 63.9025 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -57.0612 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0027 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 121.6865 estimate D2E/DX2 ! ! D12 D(2,1,4,20) -121.3853 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.6715 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.0122 estimate D2E/DX2 ! ! D15 D(5,1,4,20) 116.9404 estimate D2E/DX2 ! ! D16 D(19,1,4,3) 121.3881 estimate D2E/DX2 ! ! D17 D(19,1,4,6) -116.9281 estimate D2E/DX2 ! ! D18 D(19,1,4,20) 0.0001 estimate D2E/DX2 ! ! D19 D(2,1,19,21) 119.8226 estimate D2E/DX2 ! ! D20 D(2,1,19,22) -61.2558 estimate D2E/DX2 ! ! D21 D(4,1,19,21) 0.7811 estimate D2E/DX2 ! ! D22 D(4,1,19,22) 179.7026 estimate D2E/DX2 ! ! D23 D(5,1,19,21) -117.8865 estimate D2E/DX2 ! ! D24 D(5,1,19,22) 61.0351 estimate D2E/DX2 ! ! D25 D(1,2,7,8) -61.2721 estimate D2E/DX2 ! ! D26 D(1,2,7,9) 60.2963 estimate D2E/DX2 ! ! D27 D(12,2,7,8) 58.4083 estimate D2E/DX2 ! ! D28 D(12,2,7,9) 179.9766 estimate D2E/DX2 ! ! D29 D(16,2,7,8) 179.3758 estimate D2E/DX2 ! ! D30 D(16,2,7,9) -59.0559 estimate D2E/DX2 ! ! D31 D(1,2,16,13) -59.0173 estimate D2E/DX2 ! ! D32 D(1,2,16,17) 179.7218 estimate D2E/DX2 ! ! D33 D(1,2,16,18) 62.4227 estimate D2E/DX2 ! ! D34 D(7,2,16,13) 59.1044 estimate D2E/DX2 ! ! D35 D(7,2,16,17) -62.1565 estimate D2E/DX2 ! ! D36 D(7,2,16,18) -179.4556 estimate D2E/DX2 ! ! D37 D(12,2,16,13) -179.6603 estimate D2E/DX2 ! ! D38 D(12,2,16,17) 59.0788 estimate D2E/DX2 ! ! D39 D(12,2,16,18) -58.2203 estimate D2E/DX2 ! ! D40 D(9,3,4,1) 59.9921 estimate D2E/DX2 ! ! D41 D(9,3,4,6) -62.5342 estimate D2E/DX2 ! ! D42 D(9,3,4,20) 175.7914 estimate D2E/DX2 ! ! D43 D(11,3,4,1) -179.7124 estimate D2E/DX2 ! ! D44 D(11,3,4,6) 57.7613 estimate D2E/DX2 ! ! D45 D(11,3,4,20) -63.9131 estimate D2E/DX2 ! ! D46 D(13,3,4,1) -58.7552 estimate D2E/DX2 ! ! D47 D(13,3,4,6) 178.7185 estimate D2E/DX2 ! ! D48 D(13,3,4,20) 57.0442 estimate D2E/DX2 ! ! D49 D(4,3,9,7) -60.2682 estimate D2E/DX2 ! ! D50 D(4,3,9,10) 61.3013 estimate D2E/DX2 ! ! D51 D(11,3,9,7) -179.96 estimate D2E/DX2 ! ! D52 D(11,3,9,10) -58.3905 estimate D2E/DX2 ! ! D53 D(13,3,9,7) 59.0766 estimate D2E/DX2 ! ! D54 D(13,3,9,10) -179.3539 estimate D2E/DX2 ! ! D55 D(4,3,13,14) -179.6678 estimate D2E/DX2 ! ! D56 D(4,3,13,15) -62.3741 estimate D2E/DX2 ! ! D57 D(4,3,13,16) 59.0591 estimate D2E/DX2 ! ! D58 D(9,3,13,14) 62.2046 estimate D2E/DX2 ! ! D59 D(9,3,13,15) 179.4983 estimate D2E/DX2 ! ! D60 D(9,3,13,16) -59.0685 estimate D2E/DX2 ! ! D61 D(11,3,13,14) -59.0254 estimate D2E/DX2 ! ! D62 D(11,3,13,15) 58.2684 estimate D2E/DX2 ! ! D63 D(11,3,13,16) 179.7015 estimate D2E/DX2 ! ! D64 D(1,4,20,21) -0.7812 estimate D2E/DX2 ! ! D65 D(1,4,20,23) -179.6827 estimate D2E/DX2 ! ! D66 D(3,4,20,21) -119.8213 estimate D2E/DX2 ! ! D67 D(3,4,20,23) 61.2772 estimate D2E/DX2 ! ! D68 D(6,4,20,21) 117.8842 estimate D2E/DX2 ! ! D69 D(6,4,20,23) -61.0173 estimate D2E/DX2 ! ! D70 D(2,7,9,3) -0.0183 estimate D2E/DX2 ! ! D71 D(2,7,9,10) -121.1962 estimate D2E/DX2 ! ! D72 D(8,7,9,3) 121.1549 estimate D2E/DX2 ! ! D73 D(8,7,9,10) -0.023 estimate D2E/DX2 ! ! D74 D(3,13,16,2) -0.0264 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.5364 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.9551 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.6034 estimate D2E/DX2 ! ! D78 D(14,13,16,17) -0.0406 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.4679 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.8901 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.5471 estimate D2E/DX2 ! ! D82 D(15,13,16,18) -0.0386 estimate D2E/DX2 ! ! D83 D(1,19,21,20) -1.3137 estimate D2E/DX2 ! ! D84 D(22,19,21,20) 179.5587 estimate D2E/DX2 ! ! D85 D(4,20,21,19) 1.3139 estimate D2E/DX2 ! ! D86 D(23,20,21,19) -179.5747 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134431 -0.772936 -0.801751 2 6 0 1.052823 -1.287340 0.010900 3 6 0 1.052804 1.287434 0.010882 4 6 0 -0.134474 0.773017 -0.801734 5 1 0 -0.084853 -1.179084 -1.846174 6 1 0 -0.085143 1.179266 -1.846146 7 6 0 2.331568 -0.761750 -0.639023 8 1 0 2.408975 -1.150438 -1.686484 9 6 0 2.331641 0.761780 -0.638773 10 1 0 2.409506 1.150737 -1.686095 11 1 0 1.046869 2.408972 0.013285 12 1 0 1.046725 -2.408868 0.013308 13 6 0 0.970560 0.761460 1.441464 14 1 0 1.842417 1.150593 2.026790 15 1 0 0.038706 1.150285 1.928991 16 6 0 0.970962 -0.761274 1.441492 17 1 0 1.843503 -1.149820 2.026258 18 1 0 0.039673 -1.150551 1.929646 19 6 0 -1.471309 -1.142539 -0.200282 20 6 0 -1.471344 1.142435 -0.200268 21 8 0 -2.213670 -0.000112 0.114202 22 8 0 -2.013667 -2.208841 0.038669 23 8 0 -2.013987 2.208636 0.038471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527935 0.000000 3 C 2.512971 2.574774 0.000000 4 C 1.545953 2.512990 1.527939 0.000000 5 H 1.121710 2.180539 3.290384 2.214501 0.000000 6 H 2.214562 3.290553 2.180637 1.121726 2.358351 7 C 2.471387 1.527689 2.501353 2.909183 2.733217 8 H 2.719222 2.176925 3.265497 3.309319 2.499099 9 C 2.909197 2.501268 1.527675 2.471519 3.326291 10 H 3.309713 3.265671 2.176938 2.719670 3.416946 11 H 3.490601 3.696318 1.121557 2.176276 4.196729 12 H 2.176171 1.121547 3.696307 3.490546 2.500101 13 C 2.933835 2.500172 1.526426 2.500634 3.960829 14 H 3.950764 3.260489 2.169354 3.471485 4.913411 15 H 3.344504 3.263360 2.174016 2.762097 4.437690 16 C 2.500833 1.526447 2.500109 2.933956 3.478226 17 H 3.471585 2.169275 3.259931 3.950600 4.326100 18 H 2.762867 2.174114 3.263718 3.345277 3.777981 19 C 1.511825 2.537087 3.510057 2.412100 2.152337 20 C 2.412005 3.509960 2.537110 1.511771 3.165567 21 O 2.399888 3.512492 3.512591 2.399942 3.124885 22 O 2.509912 3.202077 4.650586 3.623413 2.886755 23 O 3.623324 4.650584 3.202277 2.509884 4.330138 6 7 8 9 10 6 H 0.000000 7 C 3.326437 0.000000 8 H 3.416670 1.119931 0.000000 9 C 2.733659 1.523530 2.181801 0.000000 10 H 2.499941 2.181752 2.301175 1.119926 0.000000 11 H 2.500222 3.482734 4.173002 2.188393 2.515518 12 H 4.196832 2.188460 2.515684 3.482704 4.173240 13 C 3.478139 2.915637 3.938077 2.485946 3.464640 14 H 4.326193 3.317059 4.405013 2.737835 3.755943 15 H 3.777279 3.937993 4.897260 3.464376 4.323140 16 C 3.961012 2.485919 3.464616 2.915243 3.937893 17 H 4.913231 2.737248 3.755558 3.315853 4.403918 18 H 4.438495 3.464392 4.323192 3.937881 4.897512 19 C 3.165613 3.846995 4.155173 4.275644 4.746313 20 C 2.152168 4.275578 4.745838 3.847061 4.155568 21 O 3.124824 4.669757 5.092598 4.669829 5.093062 22 O 4.330243 4.629731 4.863757 5.307091 5.816016 23 O 2.886490 5.307169 5.815620 4.629961 4.864214 11 12 13 14 15 11 H 0.000000 12 H 4.817840 0.000000 13 C 2.181700 3.477990 0.000000 14 H 2.504120 4.166173 1.119896 0.000000 15 H 2.504120 4.165755 1.121257 1.806360 0.000000 16 C 3.477930 2.181746 1.522734 2.181111 2.181929 17 H 4.165536 2.504401 2.181057 2.300414 2.925275 18 H 4.166184 2.503971 2.181893 2.924823 2.300836 19 C 4.358906 2.826607 3.504749 4.604246 3.474333 20 C 2.826856 4.358673 2.967038 3.992601 2.610374 21 O 4.055241 4.054930 3.532836 4.629682 3.112888 22 O 5.540011 3.067027 4.438032 5.487058 4.366839 23 O 3.067509 5.539849 3.601420 4.465951 2.984581 16 17 18 19 20 16 C 0.000000 17 H 1.119932 0.000000 18 H 1.121218 1.806416 0.000000 19 C 2.967402 3.993184 2.611461 0.000000 20 C 3.504902 4.604352 3.475268 2.284974 0.000000 21 O 3.533121 4.630166 3.113985 1.398262 1.398339 22 O 3.601579 4.466520 2.985294 1.219939 3.403271 23 O 4.438328 5.487327 4.367860 3.403215 1.219935 21 22 23 21 O 0.000000 22 O 2.219052 0.000000 23 O 2.219048 4.417477 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 0.068166 0.772931 -0.803085 2 6 0 -1.121249 1.287356 0.006386 3 6 0 -1.121259 -1.287417 0.006393 4 6 0 0.068192 -0.773023 -0.803053 5 1 0 0.021384 1.179069 -1.847640 6 1 0 0.021646 -1.179282 -1.847589 7 6 0 -2.398259 0.761775 -0.646947 8 1 0 -2.472861 1.150453 -1.694615 9 6 0 -2.398350 -0.761755 -0.646682 10 1 0 -2.473421 -1.150722 -1.694205 11 1 0 -1.115344 -2.408956 0.008822 12 1 0 -1.115143 2.408884 0.008799 13 6 0 -1.042832 -0.761431 1.437184 14 1 0 -1.916254 -1.150548 2.020182 15 1 0 -0.112289 -1.150262 1.927203 16 6 0 -1.043216 0.761303 1.437196 17 1 0 -1.917312 1.149865 2.019625 18 1 0 -0.113230 1.150574 1.927834 19 6 0 1.403438 1.142523 -0.198050 20 6 0 1.403445 -1.142451 -0.198013 21 8 0 2.144941 0.000091 0.118427 22 8 0 1.945168 2.208821 0.042339 23 8 0 1.945436 -2.208655 0.042185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2744740 0.8982503 0.6740347 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 474.6558391088 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) = -0.543674190239E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9988 ********************************************************************** 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 -- -1.59279 -1.47445 -1.45954 -1.37918 -1.21655 Alpha occ. eigenvalues -- -1.21479 -1.14999 -0.97847 -0.88425 -0.88006 Alpha occ. eigenvalues -- -0.84018 -0.80106 -0.69545 -0.67666 -0.67104 Alpha occ. eigenvalues -- -0.65298 -0.63606 -0.60237 -0.59419 -0.57142 Alpha occ. eigenvalues -- -0.55811 -0.53836 -0.52748 -0.51168 -0.50629 Alpha occ. eigenvalues -- -0.50481 -0.49743 -0.46540 -0.45081 -0.44507 Alpha occ. eigenvalues -- -0.43479 -0.42881 -0.42098 -0.35410 Alpha virt. eigenvalues -- -0.04412 0.00427 0.02905 0.04822 0.07236 Alpha virt. eigenvalues -- 0.08239 0.08472 0.09618 0.11142 0.11240 Alpha virt. eigenvalues -- 0.11779 0.12111 0.12115 0.12227 0.13490 Alpha virt. eigenvalues -- 0.13493 0.14143 0.14146 0.14559 0.15041 Alpha virt. eigenvalues -- 0.15904 0.16640 0.16683 0.16937 0.17046 Alpha virt. eigenvalues -- 0.18230 0.21404 0.21824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142756 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.073715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.073683 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861804 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861797 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.154613 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862167 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154609 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862198 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878346 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.162721 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894788 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.906835 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.162710 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.894793 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906804 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.691092 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.691096 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.244877 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.248771 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248748 Mulliken charges: 1 1 C -0.142756 2 C -0.073715 3 C -0.073683 4 C -0.142730 5 H 0.138196 6 H 0.138203 7 C -0.154613 8 H 0.137833 9 C -0.154609 10 H 0.137802 11 H 0.121651 12 H 0.121654 13 C -0.162721 14 H 0.105212 15 H 0.093165 16 C -0.162710 17 H 0.105207 18 H 0.093196 19 C 0.308908 20 C 0.308904 21 O -0.244877 22 O -0.248771 23 O -0.248748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004560 2 C 0.047939 3 C 0.047968 4 C -0.004527 7 C -0.016780 9 C -0.016807 13 C 0.035656 16 C 0.035693 19 C 0.308908 20 C 0.308904 21 O -0.244877 22 O -0.248771 23 O -0.248748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5904 Y= -0.0009 Z= -2.3967 Tot= 4.3169 N-N= 4.746558391088D+02 E-N=-8.509790439147D+02 KE=-4.721012503166D+01 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 0.000684900 0.003889012 -0.004335213 2 6 0.035034040 -0.005590826 0.016048445 3 6 0.035039878 0.005595623 0.016067780 4 6 0.000701142 -0.003900414 -0.004357187 5 1 -0.000304409 -0.000267185 -0.000078478 6 1 -0.000286503 0.000258439 -0.000072064 7 6 -0.066642204 0.145414170 -0.032478521 8 1 0.031292878 -0.009399140 0.019713543 9 6 -0.066632453 -0.145396374 -0.032586220 10 1 0.031273037 0.009392184 0.019722798 11 1 -0.000313485 0.000306849 0.000042045 12 1 -0.000303873 -0.000312442 0.000051648 13 6 -0.000771621 -0.000074281 0.000735094 14 1 0.000087603 0.000022208 -0.000259472 15 1 -0.000090632 -0.000036408 0.000121626 16 6 -0.000734059 0.000072628 0.000723764 17 1 0.000066291 -0.000023870 -0.000260342 18 1 -0.000103929 0.000025925 0.000118986 19 6 -0.000399707 -0.001631335 0.001538751 20 6 -0.000472889 0.001616842 0.001546592 21 8 0.001114413 0.000035443 -0.000770902 22 8 0.000878023 0.001038032 -0.000622110 23 8 0.000883559 -0.001035080 -0.000610563 ------------------------------------------------------------------- Cartesian Forces: Max 0.145414170 RMS 0.029320065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116531090 RMS 0.011620642 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.00667 0.00766 0.00808 0.00827 Eigenvalues --- 0.01214 0.02053 0.02145 0.02908 0.02973 Eigenvalues --- 0.03230 0.03619 0.04270 0.04499 0.04578 Eigenvalues --- 0.04933 0.05049 0.05156 0.05305 0.05559 Eigenvalues --- 0.05638 0.06286 0.07506 0.07695 0.07947 Eigenvalues --- 0.07948 0.08033 0.08385 0.08927 0.09486 Eigenvalues --- 0.09952 0.11275 0.12581 0.16334 0.19132 Eigenvalues --- 0.21621 0.24609 0.24995 0.24997 0.25475 Eigenvalues --- 0.26152 0.27484 0.27913 0.28872 0.29653 Eigenvalues --- 0.29770 0.29793 0.29869 0.31027 0.31389 Eigenvalues --- 0.31391 0.31406 0.31407 0.31437 0.31441 Eigenvalues --- 0.31571 0.31571 0.31571 0.31574 0.42367 Eigenvalues --- 0.44588 0.95410 0.95412 RFO step: Lambda=-8.39509019D-02 EMin= 4.15276121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.02516538 RMS(Int)= 0.00392620 Iteration 2 RMS(Cart)= 0.00524735 RMS(Int)= 0.00118114 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00118110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88738 0.00007 0.00000 0.00531 0.00511 2.89249 R2 2.92143 -0.00885 0.00000 0.00051 -0.00016 2.92127 R3 2.11972 0.00016 0.00000 0.00028 0.00028 2.12000 R4 2.85694 -0.00131 0.00000 -0.00195 -0.00196 2.85497 R5 2.88691 -0.01744 0.00000 -0.04016 -0.03948 2.84744 R6 2.11942 0.00031 0.00000 0.00056 0.00056 2.11998 R7 2.88457 -0.00317 0.00000 -0.00379 -0.00418 2.88038 R8 2.88739 0.00007 0.00000 0.00530 0.00509 2.89248 R9 2.88689 -0.01744 0.00000 -0.04015 -0.03947 2.84741 R10 2.11944 0.00031 0.00000 0.00055 0.00055 2.11999 R11 2.88453 -0.00315 0.00000 -0.00375 -0.00414 2.88039 R12 2.11975 0.00015 0.00000 0.00027 0.00027 2.12002 R13 2.85683 -0.00127 0.00000 -0.00188 -0.00189 2.85494 R14 2.11636 -0.01301 0.00000 -0.02324 -0.02324 2.09313 R15 2.87905 -0.11653 0.00000 -0.23780 -0.23602 2.64303 R16 2.11635 -0.01301 0.00000 -0.02323 -0.02323 2.09313 R17 2.11630 -0.00006 0.00000 -0.00011 -0.00011 2.11619 R18 2.11887 0.00012 0.00000 0.00021 0.00021 2.11908 R19 2.87755 -0.01097 0.00000 -0.01418 -0.01534 2.86221 R20 2.11637 -0.00008 0.00000 -0.00014 -0.00014 2.11623 R21 2.11880 0.00013 0.00000 0.00023 0.00023 2.11903 R22 2.64233 0.00219 0.00000 0.00188 0.00192 2.64425 R23 2.30535 -0.00142 0.00000 -0.00098 -0.00098 2.30437 R24 2.64248 0.00214 0.00000 0.00181 0.00185 2.64433 R25 2.30534 -0.00142 0.00000 -0.00097 -0.00097 2.30437 A1 1.91419 -0.00638 0.00000 -0.01065 -0.01096 1.90323 A2 1.91662 0.00159 0.00000 0.00310 0.00315 1.91977 A3 1.97492 0.00347 0.00000 0.00480 0.00495 1.97987 A4 1.94131 -0.00043 0.00000 -0.00077 -0.00073 1.94057 A5 1.81774 0.00261 0.00000 0.00164 0.00176 1.81950 A6 1.89758 -0.00083 0.00000 0.00179 0.00171 1.89929 A7 1.88422 -0.01423 0.00000 -0.03837 -0.03856 1.84565 A8 1.91089 0.00066 0.00000 0.01486 0.01499 1.92589 A9 1.91853 0.01140 0.00000 0.01023 0.01063 1.92916 A10 1.92784 0.00991 0.00000 0.02150 0.02169 1.94953 A11 1.90184 -0.00086 0.00000 0.00631 0.00657 1.90842 A12 1.92019 -0.00686 0.00000 -0.01479 -0.01539 1.90479 A13 1.88437 -0.01423 0.00000 -0.03840 -0.03858 1.84579 A14 1.91102 0.00065 0.00000 0.01482 0.01496 1.92598 A15 1.91832 0.01140 0.00000 0.01023 0.01064 1.92895 A16 1.92775 0.00991 0.00000 0.02150 0.02169 1.94944 A17 1.90191 -0.00086 0.00000 0.00633 0.00659 1.90850 A18 1.92014 -0.00686 0.00000 -0.01476 -0.01536 1.90478 A19 1.91416 -0.00638 0.00000 -0.01065 -0.01096 1.90320 A20 1.94137 -0.00043 0.00000 -0.00077 -0.00073 1.94064 A21 1.81769 0.00262 0.00000 0.00167 0.00178 1.81947 A22 1.91673 0.00159 0.00000 0.00308 0.00313 1.91986 A23 1.97499 0.00346 0.00000 0.00479 0.00494 1.97993 A24 1.89740 -0.00083 0.00000 0.00182 0.00174 1.89913 A25 1.91383 0.01557 0.00000 0.08950 0.08433 1.99816 A26 1.92198 0.01568 0.00000 0.03904 0.03894 1.96092 A27 1.92540 -0.00049 0.00000 0.03358 0.02553 1.95092 A28 1.92209 0.01568 0.00000 0.03903 0.03893 1.96103 A29 1.91387 0.01557 0.00000 0.08948 0.08430 1.99818 A30 1.92533 -0.00049 0.00000 0.03359 0.02555 1.95088 A31 1.90516 0.00168 0.00000 -0.00173 -0.00177 1.90339 A32 1.91006 0.00165 0.00000 0.00508 0.00513 1.91518 A33 1.92259 -0.00561 0.00000 -0.00685 -0.00709 1.91550 A34 1.87471 -0.00084 0.00000 0.00008 0.00010 1.87481 A35 1.92544 -0.00404 0.00000 -0.01049 -0.01065 1.91479 A36 1.92515 0.00730 0.00000 0.01407 0.01431 1.93947 A37 1.92264 -0.00560 0.00000 -0.00683 -0.00707 1.91557 A38 1.90499 0.00167 0.00000 -0.00173 -0.00177 1.90322 A39 1.91020 0.00164 0.00000 0.00505 0.00510 1.91530 A40 1.92533 -0.00403 0.00000 -0.01047 -0.01064 1.91469 A41 1.92515 0.00730 0.00000 0.01408 0.01433 1.93947 A42 1.87480 -0.00084 0.00000 0.00007 0.00008 1.87488 A43 1.93822 -0.00310 0.00000 -0.00355 -0.00364 1.93458 A44 2.32505 0.00106 0.00000 0.00073 0.00078 2.32582 A45 2.01978 0.00205 0.00000 0.00282 0.00286 2.02264 A46 1.93827 -0.00311 0.00000 -0.00358 -0.00367 1.93460 A47 2.32510 0.00106 0.00000 0.00075 0.00079 2.32588 A48 2.01968 0.00206 0.00000 0.00284 0.00288 2.02257 A49 1.91256 0.00096 0.00000 0.00376 0.00369 1.91626 D1 -1.04727 0.00674 0.00000 0.01805 0.01793 -1.02934 D2 3.13643 0.00289 0.00000 0.00638 0.00645 -3.14031 D3 1.02521 0.00377 0.00000 0.00878 0.00908 1.03430 D4 1.09108 0.00306 0.00000 0.01214 0.01192 1.10300 D5 -1.00841 -0.00079 0.00000 0.00047 0.00043 -1.00797 D6 -3.11962 0.00009 0.00000 0.00288 0.00307 -3.11655 D7 -3.06839 0.00553 0.00000 0.02000 0.01988 -3.04851 D8 1.11531 0.00168 0.00000 0.00833 0.00839 1.12370 D9 -0.99591 0.00256 0.00000 0.01074 0.01103 -0.98488 D10 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D11 2.12383 -0.00261 0.00000 -0.00385 -0.00392 2.11991 D12 -2.11857 -0.00231 0.00000 -0.00114 -0.00122 -2.11980 D13 -2.12357 0.00260 0.00000 0.00380 0.00387 -2.11969 D14 0.00021 -0.00001 0.00000 -0.00004 -0.00004 0.00018 D15 2.04100 0.00029 0.00000 0.00267 0.00266 2.04365 D16 2.11862 0.00231 0.00000 0.00114 0.00122 2.11984 D17 -2.04078 -0.00030 0.00000 -0.00271 -0.00269 -2.04347 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09130 -0.00360 0.00000 -0.00773 -0.00792 2.08337 D20 -1.06912 -0.00318 0.00000 -0.00773 -0.00788 -1.07700 D21 0.01363 0.00064 0.00000 0.00157 0.00161 0.01524 D22 3.13640 0.00106 0.00000 0.00158 0.00165 3.13805 D23 -2.05751 0.00016 0.00000 0.00075 0.00072 -2.05679 D24 1.06526 0.00059 0.00000 0.00075 0.00076 1.06602 D25 -1.06940 -0.01236 0.00000 -0.11162 -0.11316 -1.18256 D26 1.05237 0.00725 0.00000 0.01346 0.01499 1.06736 D27 1.01942 -0.01449 0.00000 -0.10451 -0.10642 0.91300 D28 3.14118 0.00512 0.00000 0.02057 0.02173 -3.12027 D29 3.13070 -0.01733 0.00000 -0.10533 -0.10748 3.02321 D30 -1.03072 0.00227 0.00000 0.01975 0.02066 -1.01006 D31 -1.03005 -0.00418 0.00000 -0.01104 -0.01137 -1.04141 D32 3.13674 0.00326 0.00000 0.00732 0.00721 -3.13924 D33 1.08948 0.00236 0.00000 0.00535 0.00521 1.09469 D34 1.03157 -0.01531 0.00000 -0.04787 -0.04809 0.98348 D35 -1.08484 -0.00787 0.00000 -0.02951 -0.02951 -1.11435 D36 -3.13209 -0.00876 0.00000 -0.03149 -0.03151 3.11958 D37 -3.13566 -0.00791 0.00000 -0.02657 -0.02684 3.12068 D38 1.03112 -0.00046 0.00000 -0.00821 -0.00826 1.02286 D39 -1.01614 -0.00136 0.00000 -0.01019 -0.01026 -1.02640 D40 1.04706 -0.00673 0.00000 -0.01801 -0.01790 1.02916 D41 -1.09143 -0.00305 0.00000 -0.01209 -0.01186 -1.10329 D42 3.06814 -0.00552 0.00000 -0.01995 -0.01983 3.04831 D43 -3.13657 -0.00289 0.00000 -0.00638 -0.00645 3.14016 D44 1.00812 0.00079 0.00000 -0.00046 -0.00042 1.00771 D45 -1.11549 -0.00168 0.00000 -0.00832 -0.00838 -1.12388 D46 -1.02547 -0.00377 0.00000 -0.00877 -0.00907 -1.03454 D47 3.11923 -0.00008 0.00000 -0.00284 -0.00303 3.11619 D48 0.99561 -0.00256 0.00000 -0.01071 -0.01100 0.98461 D49 -1.05188 -0.00726 0.00000 -0.01352 -0.01506 -1.06694 D50 1.06991 0.01235 0.00000 0.11158 0.11312 1.18303 D51 -3.14089 -0.00512 0.00000 -0.02058 -0.02174 3.12055 D52 -1.01911 0.01449 0.00000 0.10453 0.10644 -0.91267 D53 1.03108 -0.00228 0.00000 -0.01982 -0.02073 1.01035 D54 -3.13032 0.01733 0.00000 0.10529 0.10745 -3.02287 D55 -3.13579 -0.00326 0.00000 -0.00735 -0.00724 3.14015 D56 -1.08863 -0.00236 0.00000 -0.00534 -0.00520 -1.09383 D57 1.03078 0.00419 0.00000 0.01104 0.01137 1.04214 D58 1.08567 0.00786 0.00000 0.02950 0.02950 1.11517 D59 3.13284 0.00877 0.00000 0.03151 0.03153 -3.11882 D60 -1.03094 0.01531 0.00000 0.04789 0.04810 -0.98284 D61 -1.03019 0.00045 0.00000 0.00816 0.00822 -1.02197 D62 1.01697 0.00136 0.00000 0.01018 0.01025 1.02723 D63 3.13638 0.00790 0.00000 0.02655 0.02682 -3.11998 D64 -0.01363 -0.00064 0.00000 -0.00157 -0.00161 -0.01524 D65 -3.13605 -0.00107 0.00000 -0.00162 -0.00170 -3.13775 D66 -2.09128 0.00360 0.00000 0.00773 0.00792 -2.08335 D67 1.06949 0.00317 0.00000 0.00768 0.00783 1.07732 D68 2.05747 -0.00016 0.00000 -0.00073 -0.00070 2.05677 D69 -1.06495 -0.00059 0.00000 -0.00078 -0.00079 -1.06574 D70 -0.00032 0.00000 0.00000 0.00003 0.00003 -0.00028 D71 -2.11527 -0.02940 0.00000 -0.15928 -0.15939 -2.27466 D72 2.11455 0.02941 0.00000 0.15936 0.15947 2.27402 D73 -0.00040 0.00001 0.00000 0.00004 0.00004 -0.00036 D74 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D75 2.10376 -0.00414 0.00000 -0.01332 -0.01338 2.09038 D76 -2.11107 -0.00314 0.00000 -0.01100 -0.01107 -2.12214 D77 -2.10493 0.00414 0.00000 0.01335 0.01341 -2.09152 D78 -0.00071 0.00000 0.00000 0.00002 0.00002 -0.00069 D79 2.06765 0.00100 0.00000 0.00235 0.00233 2.06998 D80 2.10993 0.00314 0.00000 0.01102 0.01110 2.12103 D81 -2.06904 -0.00099 0.00000 -0.00231 -0.00229 -2.07132 D82 -0.00067 0.00000 0.00000 0.00002 0.00002 -0.00065 D83 -0.02293 -0.00108 0.00000 -0.00270 -0.00276 -0.02569 D84 3.13389 -0.00142 0.00000 -0.00269 -0.00278 3.13111 D85 0.02293 0.00108 0.00000 0.00270 0.00276 0.02569 D86 -3.13417 0.00142 0.00000 0.00273 0.00282 -3.13135 Item Value Threshold Converged? Maximum Force 0.116531 0.000450 NO RMS Force 0.011621 0.000300 NO Maximum Displacement 0.124460 0.001800 NO RMS Displacement 0.027643 0.001200 NO Predicted change in Energy=-4.818311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146841 -0.772898 -0.804362 2 6 0 1.048278 -1.272384 0.011151 3 6 0 1.048241 1.272478 0.011124 4 6 0 -0.146889 0.772971 -0.804352 5 1 0 -0.094690 -1.178339 -1.849093 6 1 0 -0.094949 1.178499 -1.849069 7 6 0 2.269559 -0.699292 -0.660024 8 1 0 2.474836 -1.110134 -1.667955 9 6 0 2.269610 0.699342 -0.659830 10 1 0 2.475284 1.110406 -1.667589 11 1 0 1.070156 2.394036 0.024286 12 1 0 1.070063 -2.393940 0.024354 13 6 0 0.970420 0.757397 1.443581 14 1 0 1.855228 1.135310 2.016587 15 1 0 0.050500 1.161266 1.941680 16 6 0 0.970830 -0.757219 1.443595 17 1 0 1.856284 -1.134543 2.016033 18 1 0 0.051479 -1.161571 1.942291 19 6 0 -1.482076 -1.144826 -0.203284 20 6 0 -1.482143 1.144754 -0.203270 21 8 0 -2.223816 -0.000086 0.108756 22 8 0 -2.022589 -2.211265 0.036596 23 8 0 -2.022920 2.211099 0.036421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530639 0.000000 3 C 2.505354 2.544862 0.000000 4 C 1.545869 2.505383 1.530635 0.000000 5 H 1.121858 2.185344 3.282256 2.214005 0.000000 6 H 2.214059 3.282410 2.185414 1.121866 2.356838 7 C 2.421826 1.506798 2.414525 2.833303 2.689432 8 H 2.780775 2.209251 3.245199 3.341456 2.576806 9 C 2.833305 2.414451 1.506787 2.421936 3.244989 10 H 3.341786 3.245336 2.209253 2.781156 3.446167 11 H 3.492451 3.666509 1.121850 2.189907 4.198605 12 H 2.189841 1.121845 3.666507 3.492427 2.518757 13 C 2.939953 2.485544 1.524236 2.510344 3.965254 14 H 3.950607 3.235728 2.166085 3.478140 4.909037 15 H 3.364622 3.262691 2.175982 2.780365 4.456993 16 C 2.510527 1.524234 2.485485 2.940075 3.486326 17 H 3.478207 2.165970 3.235172 3.950428 4.329829 18 H 2.781097 2.176049 3.263056 3.365390 3.794238 19 C 1.510787 2.542625 3.505971 2.412872 2.152823 20 C 2.412827 3.505932 2.542660 1.510770 3.167100 21 O 2.396841 3.512102 3.512165 2.396875 3.123240 22 O 2.508892 3.211288 4.644041 3.623687 2.887828 23 O 3.623649 4.644088 3.211492 2.508906 4.331458 6 7 8 9 10 6 H 0.000000 7 C 3.245123 0.000000 8 H 3.445930 1.107634 0.000000 9 C 2.689799 1.398634 2.081499 0.000000 10 H 2.577531 2.081469 2.220540 1.107634 0.000000 11 H 2.518821 3.387554 4.137150 2.186022 2.546474 12 H 4.198724 2.186092 2.546655 3.387538 4.137361 13 C 3.486242 2.869645 3.928434 2.472974 3.473990 14 H 4.329937 3.271343 4.359104 2.743171 3.736073 15 H 3.793577 3.892911 4.905723 3.450460 4.348446 16 C 3.965416 2.472907 3.473949 2.869285 3.928215 17 H 4.908817 2.742540 3.735635 3.270201 4.357984 18 H 4.457777 3.450453 4.348468 3.892831 4.905909 19 C 3.167107 3.805506 4.219433 4.205298 4.784449 20 C 2.152696 4.205282 4.784088 3.805586 4.219791 21 O 3.123174 4.611976 5.144534 4.612027 5.144913 22 O 4.331516 4.603681 4.934046 5.232554 5.845392 23 O 2.887631 5.232666 5.845109 4.603911 4.934472 11 12 13 14 15 11 H 0.000000 12 H 4.787976 0.000000 13 C 2.168625 3.457609 0.000000 14 H 2.483947 4.128085 1.119839 0.000000 15 H 2.497163 4.165949 1.121367 1.806468 0.000000 16 C 3.457559 2.168628 1.514616 2.166136 2.185333 17 H 4.127460 2.484152 2.166078 2.269853 2.921835 18 H 4.166388 2.496944 2.185315 2.921420 2.322837 19 C 4.369121 2.850530 3.513595 4.611339 3.502530 20 C 2.850740 4.368973 2.979468 4.008229 2.636300 21 O 4.072985 4.072751 3.543822 4.644086 3.143383 22 O 5.547434 3.098067 4.444172 5.491575 4.393292 23 O 3.098506 5.547349 3.612954 4.485355 3.005201 16 17 18 19 20 16 C 0.000000 17 H 1.119860 0.000000 18 H 1.121340 1.806513 0.000000 19 C 2.979798 4.008756 2.637340 0.000000 20 C 3.513793 4.611463 3.503507 2.289580 0.000000 21 O 3.544123 4.644557 3.144498 1.399277 1.399320 22 O 3.613095 4.485885 3.005876 1.219422 3.407710 23 O 4.444502 5.491850 4.394358 3.407668 1.219420 21 22 23 21 O 0.000000 22 O 2.221489 0.000000 23 O 2.221470 4.422365 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 0.070086 0.772899 -0.802297 2 6 0 -1.128406 1.272380 0.008253 3 6 0 -1.128338 -1.272482 0.008256 4 6 0 0.070153 -0.772969 -0.802269 5 1 0 0.022258 1.178328 -1.847240 6 1 0 0.022546 -1.178510 -1.847187 7 6 0 -2.346890 0.699264 -0.667968 8 1 0 -2.547996 1.110092 -1.676745 9 6 0 -2.346924 -0.699370 -0.667757 10 1 0 -2.548418 -1.110448 -1.676355 11 1 0 -1.150293 -2.394041 0.021340 12 1 0 -1.150261 2.393935 0.021353 13 6 0 -1.056456 -0.757384 1.441017 14 1 0 -1.943625 -1.135302 2.010358 15 1 0 -0.138603 -1.161235 1.942926 16 6 0 -1.056886 0.757232 1.441012 17 1 0 -1.944708 1.134551 2.009773 18 1 0 -0.139614 1.161602 1.943507 19 6 0 1.402815 1.144851 -0.195698 20 6 0 1.402911 -1.144729 -0.195657 21 8 0 2.143270 0.000124 0.119425 22 8 0 1.942317 2.211300 0.046406 23 8 0 1.942705 -2.211065 0.046284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2819973 0.9036469 0.6806684 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 475.7568972986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 0.002046 -0.000012 Ang= 0.23 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) = -0.999630932653E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9979 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 -0.003150426 0.001158535 -0.002122869 2 6 0.019586013 -0.018314264 0.014677294 3 6 0.019593469 0.018316080 0.014706447 4 6 -0.003145252 -0.001160240 -0.002137204 5 1 -0.000110210 -0.000551641 0.000401273 6 1 -0.000096065 0.000544301 0.000403799 7 6 -0.039666783 0.060274229 -0.029998685 8 1 0.025149792 -0.017202567 0.014993106 9 6 -0.039651176 -0.060258933 -0.030061408 10 1 0.025133695 0.017196476 0.015000926 11 1 -0.000861210 0.000168639 -0.001659135 12 1 -0.000853626 -0.000170959 -0.001655391 13 6 -0.001409674 0.003947871 0.003097945 14 1 0.000217624 0.001412653 0.000215854 15 1 -0.000115977 -0.000567809 -0.000359164 16 6 -0.001385336 -0.003946188 0.003100266 17 1 0.000206123 -0.001416251 0.000221529 18 1 -0.000124986 0.000562020 -0.000361338 19 6 0.000156602 0.000962402 0.001106206 20 6 0.000117505 -0.000974990 0.001103394 21 8 0.000200307 0.000016310 -0.000204409 22 8 0.000100662 0.000611907 -0.000238323 23 8 0.000108930 -0.000607581 -0.000230113 ------------------------------------------------------------------- Cartesian Forces: Max 0.060274229 RMS 0.015460769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028259385 RMS 0.004877239 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.56D-02 DEPred=-4.82D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 5.0454D-01 1.4181D+00 Trust test= 9.46D-01 RLast= 4.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00671 0.00754 0.00766 0.00814 Eigenvalues --- 0.01216 0.01572 0.02086 0.02438 0.02927 Eigenvalues --- 0.03156 0.03545 0.04259 0.04503 0.04529 Eigenvalues --- 0.04993 0.05083 0.05196 0.05287 0.05574 Eigenvalues --- 0.05609 0.06285 0.07496 0.07702 0.07876 Eigenvalues --- 0.07914 0.08028 0.08835 0.09243 0.09799 Eigenvalues --- 0.10217 0.11896 0.12683 0.16388 0.19199 Eigenvalues --- 0.21452 0.24654 0.24995 0.24997 0.25355 Eigenvalues --- 0.26651 0.27361 0.27693 0.29024 0.29410 Eigenvalues --- 0.29798 0.29829 0.31019 0.31389 0.31391 Eigenvalues --- 0.31406 0.31407 0.31436 0.31440 0.31505 Eigenvalues --- 0.31567 0.31571 0.31573 0.41066 0.42387 Eigenvalues --- 0.44596 0.95408 0.95411 RFO step: Lambda=-2.58603643D-02 EMin= 4.15492170D-03 Quartic linear search produced a step of 0.58252. Iteration 1 RMS(Cart)= 0.03779288 RMS(Int)= 0.02281593 Iteration 2 RMS(Cart)= 0.01956484 RMS(Int)= 0.00494351 Iteration 3 RMS(Cart)= 0.00090529 RMS(Int)= 0.00484437 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00484437 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00484437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89249 0.00493 0.00298 0.02152 0.02365 2.91614 R2 2.92127 0.00395 -0.00009 0.03431 0.03209 2.95336 R3 2.12000 -0.00018 0.00016 -0.00098 -0.00082 2.11919 R4 2.85497 -0.00050 -0.00114 0.00009 -0.00095 2.85402 R5 2.84744 0.00056 -0.02300 0.02833 0.00764 2.85507 R6 2.11998 0.00013 0.00033 0.00008 0.00041 2.12039 R7 2.88038 0.00186 -0.00244 0.01490 0.01138 2.89177 R8 2.89248 0.00493 0.00297 0.02153 0.02364 2.91613 R9 2.84741 0.00056 -0.02299 0.02832 0.00763 2.85504 R10 2.11999 0.00013 0.00032 0.00008 0.00040 2.12039 R11 2.88039 0.00187 -0.00241 0.01487 0.01138 2.89177 R12 2.12002 -0.00018 0.00015 -0.00099 -0.00083 2.11919 R13 2.85494 -0.00048 -0.00110 0.00009 -0.00091 2.85403 R14 2.09313 -0.00260 -0.01354 0.00888 -0.00465 2.08847 R15 2.64303 -0.02826 -0.13749 0.05756 -0.07428 2.56876 R16 2.09313 -0.00260 -0.01353 0.00889 -0.00464 2.08848 R17 2.11619 0.00076 -0.00006 0.00322 0.00316 2.11935 R18 2.11908 -0.00027 0.00012 -0.00129 -0.00117 2.11791 R19 2.86221 0.00190 -0.00894 0.03054 0.01851 2.88072 R20 2.11623 0.00075 -0.00008 0.00322 0.00314 2.11937 R21 2.11903 -0.00026 0.00013 -0.00128 -0.00114 2.11789 R22 2.64425 0.00029 0.00112 -0.00182 -0.00106 2.64319 R23 2.30437 -0.00063 -0.00057 -0.00022 -0.00079 2.30359 R24 2.64433 0.00027 0.00108 -0.00184 -0.00111 2.64322 R25 2.30437 -0.00062 -0.00057 -0.00022 -0.00078 2.30359 A1 1.90323 -0.00123 -0.00638 0.01431 0.00737 1.91060 A2 1.91977 0.00014 0.00183 -0.00425 -0.00217 1.91760 A3 1.97987 0.00102 0.00288 -0.00555 -0.00271 1.97716 A4 1.94057 0.00026 -0.00043 0.00204 0.00204 1.94262 A5 1.81950 -0.00034 0.00103 -0.00629 -0.00513 1.81437 A6 1.89929 0.00014 0.00100 -0.00016 0.00059 1.89988 A7 1.84565 -0.00641 -0.02246 -0.01178 -0.03371 1.81194 A8 1.92589 0.00275 0.00873 0.02144 0.03005 1.95594 A9 1.92916 0.00097 0.00619 -0.03032 -0.02391 1.90525 A10 1.94953 0.00385 0.01264 0.01508 0.02675 1.97627 A11 1.90842 0.00164 0.00383 0.00092 0.00541 1.91383 A12 1.90479 -0.00279 -0.00897 0.00355 -0.00627 1.89852 A13 1.84579 -0.00641 -0.02248 -0.01183 -0.03378 1.81201 A14 1.92598 0.00275 0.00871 0.02142 0.03001 1.95598 A15 1.92895 0.00097 0.00620 -0.03031 -0.02389 1.90506 A16 1.94944 0.00385 0.01263 0.01508 0.02675 1.97619 A17 1.90850 0.00165 0.00384 0.00095 0.00546 1.91396 A18 1.90478 -0.00279 -0.00895 0.00357 -0.00623 1.89855 A19 1.90320 -0.00123 -0.00638 0.01432 0.00739 1.91059 A20 1.94064 0.00026 -0.00043 0.00204 0.00203 1.94267 A21 1.81947 -0.00034 0.00104 -0.00629 -0.00512 1.81435 A22 1.91986 0.00014 0.00182 -0.00427 -0.00220 1.91766 A23 1.97993 0.00101 0.00288 -0.00557 -0.00274 1.97719 A24 1.89913 0.00015 0.00101 -0.00013 0.00063 1.89977 A25 1.99816 0.00670 0.04912 0.05925 0.07915 2.07732 A26 1.96092 0.00537 0.02268 0.00903 0.02986 1.99078 A27 1.95092 0.00571 0.01487 0.13136 0.11662 2.06754 A28 1.96103 0.00537 0.02268 0.00901 0.02983 1.99086 A29 1.99818 0.00669 0.04911 0.05923 0.07912 2.07729 A30 1.95088 0.00571 0.01488 0.13138 0.11665 2.06753 A31 1.90339 -0.00027 -0.00103 -0.00575 -0.00675 1.89664 A32 1.91518 0.00011 0.00299 -0.00688 -0.00386 1.91133 A33 1.91550 -0.00050 -0.00413 0.01588 0.01141 1.92691 A34 1.87481 -0.00010 0.00006 -0.00250 -0.00248 1.87232 A35 1.91479 -0.00170 -0.00620 0.00418 -0.00201 1.91278 A36 1.93947 0.00243 0.00834 -0.00544 0.00308 1.94254 A37 1.91557 -0.00050 -0.00412 0.01586 0.01140 1.92697 A38 1.90322 -0.00027 -0.00103 -0.00572 -0.00673 1.89649 A39 1.91530 0.00010 0.00297 -0.00689 -0.00388 1.91142 A40 1.91469 -0.00170 -0.00620 0.00419 -0.00199 1.91270 A41 1.93947 0.00243 0.00834 -0.00543 0.00309 1.94256 A42 1.87488 -0.00010 0.00005 -0.00252 -0.00252 1.87237 A43 1.93458 -0.00011 -0.00212 0.00548 0.00347 1.93805 A44 2.32582 0.00020 0.00045 -0.00106 -0.00067 2.32516 A45 2.02264 -0.00009 0.00167 -0.00446 -0.00284 2.01980 A46 1.93460 -0.00012 -0.00214 0.00548 0.00346 1.93806 A47 2.32588 0.00020 0.00046 -0.00109 -0.00069 2.32519 A48 2.02257 -0.00008 0.00168 -0.00443 -0.00280 2.01976 A49 1.91626 0.00090 0.00215 0.00167 0.00332 1.91958 D1 -1.02934 0.00204 0.01045 0.01166 0.01988 -1.00946 D2 -3.14031 -0.00025 0.00375 -0.01118 -0.00803 3.13485 D3 1.03430 0.00080 0.00529 -0.00985 -0.00378 1.03051 D4 1.10300 0.00166 0.00694 0.02074 0.02582 1.12882 D5 -1.00797 -0.00063 0.00025 -0.00210 -0.00209 -1.01006 D6 -3.11655 0.00042 0.00179 -0.00077 0.00215 -3.11440 D7 -3.04851 0.00266 0.01158 0.01349 0.02309 -3.02542 D8 1.12370 0.00037 0.00489 -0.00935 -0.00481 1.11889 D9 -0.98488 0.00142 0.00642 -0.00802 -0.00057 -0.98545 D10 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 D11 2.11991 -0.00048 -0.00228 0.00548 0.00349 2.12340 D12 -2.11980 -0.00038 -0.00071 0.00275 0.00232 -2.11748 D13 -2.11969 0.00048 0.00226 -0.00554 -0.00357 -2.12327 D14 0.00018 0.00000 -0.00002 -0.00004 -0.00006 0.00012 D15 2.04365 0.00010 0.00155 -0.00276 -0.00123 2.04243 D16 2.11984 0.00037 0.00071 -0.00278 -0.00235 2.11749 D17 -2.04347 -0.00011 -0.00157 0.00272 0.00116 -2.04231 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 2.08337 -0.00098 -0.00462 0.00945 0.00436 2.08773 D20 -1.07700 -0.00092 -0.00459 0.00672 0.00179 -1.07521 D21 0.01524 0.00019 0.00094 -0.00097 0.00010 0.01534 D22 3.13805 0.00025 0.00096 -0.00370 -0.00248 3.13558 D23 -2.05679 0.00000 0.00042 0.00005 0.00015 -2.05664 D24 1.06602 0.00006 0.00044 -0.00267 -0.00242 1.06360 D25 -1.18256 -0.01647 -0.06592 -0.26262 -0.33039 -1.51294 D26 1.06736 0.00255 0.00873 -0.01500 -0.00367 1.06369 D27 0.91300 -0.01499 -0.06199 -0.23560 -0.30056 0.61244 D28 -3.12027 0.00403 0.01266 0.01203 0.02616 -3.09411 D29 3.02321 -0.01489 -0.06261 -0.22076 -0.28693 2.73628 D30 -1.01006 0.00413 0.01204 0.02687 0.03979 -0.97027 D31 -1.04141 -0.00124 -0.00662 0.00872 0.00114 -1.04027 D32 -3.13924 0.00131 0.00420 -0.00253 0.00084 -3.13840 D33 1.09469 0.00153 0.00303 0.00781 0.00994 1.10463 D34 0.98348 -0.00748 -0.02801 -0.02241 -0.04952 0.93396 D35 -1.11435 -0.00493 -0.01719 -0.03366 -0.04982 -1.16417 D36 3.11958 -0.00471 -0.01836 -0.02332 -0.04072 3.07886 D37 3.12068 -0.00346 -0.01564 -0.00094 -0.01690 3.10378 D38 1.02286 -0.00090 -0.00481 -0.01220 -0.01720 1.00565 D39 -1.02640 -0.00068 -0.00598 -0.00186 -0.00810 -1.03450 D40 1.02916 -0.00203 -0.01043 -0.01160 -0.01979 1.00937 D41 -1.10329 -0.00165 -0.00691 -0.02067 -0.02571 -1.12900 D42 3.04831 -0.00265 -0.01155 -0.01342 -0.02300 3.02531 D43 3.14016 0.00025 -0.00376 0.01121 0.00805 -3.13497 D44 1.00771 0.00063 -0.00024 0.00214 0.00214 1.00984 D45 -1.12388 -0.00037 -0.00488 0.00938 0.00485 -1.11903 D46 -1.03454 -0.00080 -0.00528 0.00990 0.00384 -1.03070 D47 3.11619 -0.00042 -0.00177 0.00083 -0.00208 3.11411 D48 0.98461 -0.00142 -0.00641 0.00807 0.00064 0.98525 D49 -1.06694 -0.00256 -0.00877 0.01486 0.00349 -1.06344 D50 1.18303 0.01646 0.06589 0.26251 0.33025 1.51328 D51 3.12055 -0.00403 -0.01266 -0.01212 -0.02625 3.09430 D52 -0.91267 0.01499 0.06200 0.23554 0.30051 -0.61215 D53 1.01035 -0.00414 -0.01208 -0.02700 -0.03996 0.97039 D54 -3.02287 0.01489 0.06259 0.22066 0.28680 -2.73607 D55 3.14015 -0.00132 -0.00422 0.00246 -0.00093 3.13923 D56 -1.09383 -0.00153 -0.00303 -0.00786 -0.00999 -1.10383 D57 1.04214 0.00124 0.00662 -0.00878 -0.00120 1.04094 D58 1.11517 0.00492 0.01718 0.03363 0.04978 1.16495 D59 -3.11882 0.00471 0.01837 0.02331 0.04071 -3.07811 D60 -0.98284 0.00748 0.02802 0.02239 0.04951 -0.93334 D61 -1.02197 0.00090 0.00479 0.01212 0.01710 -1.00487 D62 1.02723 0.00068 0.00597 0.00180 0.00804 1.03526 D63 -3.11998 0.00345 0.01562 0.00089 0.01683 -3.10315 D64 -0.01524 -0.00019 -0.00094 0.00099 -0.00009 -0.01533 D65 -3.13775 -0.00025 -0.00099 0.00363 0.00237 -3.13538 D66 -2.08335 0.00098 0.00462 -0.00945 -0.00436 -2.08771 D67 1.07732 0.00092 0.00456 -0.00681 -0.00190 1.07542 D68 2.05677 0.00000 -0.00041 -0.00004 -0.00012 2.05665 D69 -1.06574 -0.00006 -0.00046 0.00260 0.00233 -1.06341 D70 -0.00028 0.00000 0.00002 0.00009 0.00011 -0.00017 D71 -2.27466 -0.01900 -0.09285 -0.20549 -0.30562 -2.58028 D72 2.27402 0.01901 0.09289 0.20566 0.30583 2.57985 D73 -0.00036 0.00001 0.00002 0.00008 0.00010 -0.00026 D74 -0.00045 0.00000 0.00000 0.00001 0.00002 -0.00044 D75 2.09038 -0.00169 -0.00779 0.00538 -0.00245 2.08793 D76 -2.12214 -0.00139 -0.00645 0.00157 -0.00492 -2.12706 D77 -2.09152 0.00169 0.00781 -0.00533 0.00252 -2.08900 D78 -0.00069 0.00000 0.00001 0.00004 0.00005 -0.00063 D79 2.06998 0.00030 0.00136 -0.00377 -0.00242 2.06757 D80 2.12103 0.00139 0.00647 -0.00153 0.00498 2.12601 D81 -2.07132 -0.00029 -0.00133 0.00384 0.00251 -2.06881 D82 -0.00065 0.00000 0.00001 0.00003 0.00004 -0.00062 D83 -0.02569 -0.00034 -0.00161 0.00158 -0.00025 -0.02594 D84 3.13111 -0.00039 -0.00162 0.00377 0.00182 3.13292 D85 0.02569 0.00034 0.00161 -0.00158 0.00025 0.02594 D86 -3.13135 0.00040 0.00164 -0.00370 -0.00173 -3.13308 Item Value Threshold Converged? Maximum Force 0.028259 0.000450 NO RMS Force 0.004877 0.000300 NO Maximum Displacement 0.353263 0.001800 NO RMS Displacement 0.054895 0.001200 NO Predicted change in Energy=-4.186135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177184 -0.781397 -0.808786 2 6 0 1.039682 -1.295704 -0.011258 3 6 0 1.039622 1.295805 -0.011273 4 6 0 -0.177227 0.781454 -0.808785 5 1 0 -0.148257 -1.188825 -1.853181 6 1 0 -0.148447 1.188943 -1.853161 7 6 0 2.222701 -0.679609 -0.720856 8 1 0 2.661774 -1.206223 -1.587631 9 6 0 2.222705 0.679719 -0.720739 10 1 0 2.662009 1.206473 -1.587317 11 1 0 1.078408 2.416692 0.022402 12 1 0 1.078404 -2.416590 0.022485 13 6 0 0.963134 0.762286 1.420930 14 1 0 1.851864 1.138630 1.992167 15 1 0 0.047759 1.169151 1.923551 16 6 0 0.963540 -0.762124 1.420938 17 1 0 1.852866 -1.137908 1.991641 18 1 0 0.048708 -1.169487 1.924118 19 6 0 -1.500789 -1.145678 -0.179245 20 6 0 -1.500869 1.145628 -0.179246 21 8 0 -2.233852 -0.000059 0.147231 22 8 0 -2.041214 -2.209092 0.071888 23 8 0 -2.041483 2.208976 0.071755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543154 0.000000 3 C 2.536023 2.591509 0.000000 4 C 1.562851 2.536040 1.543147 0.000000 5 H 1.121425 2.194380 3.313166 2.230157 0.000000 6 H 2.230198 3.313265 2.194420 1.121426 2.377768 7 C 2.403651 1.510840 2.409449 2.811065 2.676359 8 H 2.974350 2.263657 3.372896 3.552096 2.822604 9 C 2.811063 2.409399 1.510824 2.403700 3.224180 10 H 3.552289 3.372951 2.263633 2.974562 3.702126 11 H 3.534849 3.712750 1.122063 2.222947 4.245264 12 H 2.222919 1.122062 3.712751 3.534842 2.555430 13 C 2.941925 2.508455 1.530261 2.504481 3.970117 14 H 3.955867 3.255662 2.167537 3.477085 4.919780 15 H 3.364655 3.286777 2.177929 2.768861 4.456700 16 C 2.504655 1.530258 2.508404 2.942049 3.483966 17 H 3.477153 2.167434 3.255148 3.955707 4.334713 18 H 2.769550 2.177989 3.287144 3.365409 3.782480 19 C 1.510283 2.550435 3.527427 2.421152 2.152502 20 C 2.421134 3.527424 2.550463 1.510289 3.175105 21 O 2.398821 3.524179 3.524205 2.398840 3.124823 22 O 2.507690 3.214516 4.667202 3.632272 2.886195 23 O 3.632258 4.667253 3.214651 2.507712 4.339901 6 7 8 9 10 6 H 0.000000 7 C 3.224274 0.000000 8 H 3.701982 1.105172 0.000000 9 C 2.676574 1.359328 2.121570 0.000000 10 H 2.823056 2.121568 2.412696 1.105177 0.000000 11 H 2.555441 3.383625 4.269047 2.208789 2.561955 12 H 4.245360 2.208863 2.562132 3.383628 4.269175 13 C 3.483866 2.872772 3.976411 2.485977 3.483250 14 H 4.334781 3.286946 4.355370 2.776326 3.670647 15 H 3.781857 3.891166 4.980349 3.458642 4.377430 16 C 3.970253 2.485876 3.483204 2.872488 3.976151 17 H 4.919552 2.775690 3.670175 3.285963 4.354283 18 H 4.457454 3.458628 4.377424 3.891155 4.980432 19 C 3.175103 3.791429 4.394787 4.182068 4.984393 20 C 2.152421 4.182081 4.984211 3.791476 4.394989 21 O 3.124773 4.590885 5.332142 4.590900 5.332338 22 O 4.339934 4.598775 5.087028 5.210997 6.044780 23 O 2.886062 5.211086 6.044649 4.598910 5.087276 11 12 13 14 15 11 H 0.000000 12 H 4.833282 0.000000 13 C 2.169384 3.474794 0.000000 14 H 2.472176 4.137328 1.121511 0.000000 15 H 2.496590 4.187341 1.120749 1.805667 0.000000 16 C 3.474762 2.169360 1.524410 2.174463 2.195700 17 H 4.136770 2.472326 2.174413 2.276539 2.930114 18 H 4.187778 2.496347 2.195705 2.929745 2.338638 19 C 4.402658 2.882386 3.503114 4.601454 3.489726 20 C 2.882522 4.402584 2.962909 3.994484 2.611620 21 O 4.102113 4.101978 3.524798 4.625308 3.118993 22 O 5.579639 3.126902 4.435664 5.481859 4.382350 23 O 3.127188 5.579604 3.597348 4.471216 2.979147 16 17 18 19 20 16 C 0.000000 17 H 1.121524 0.000000 18 H 1.120737 1.805697 0.000000 19 C 2.963211 3.994973 2.612594 0.000000 20 C 3.503344 4.601611 3.490715 2.291307 0.000000 21 O 3.525108 4.625777 3.120092 1.398718 1.398731 22 O 3.597527 4.471772 2.979817 1.219006 3.407226 23 O 4.435977 5.482112 4.383396 3.407207 1.219005 21 22 23 21 O 0.000000 22 O 2.218696 0.000000 23 O 2.218679 4.418068 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 0.066455 0.781406 -0.807346 2 6 0 -1.135142 1.295704 0.013011 3 6 0 -1.135041 -1.295805 0.013029 4 6 0 0.066524 -0.781445 -0.807325 5 1 0 0.017806 1.188820 -1.851014 6 1 0 0.018035 -1.188949 -1.850966 7 6 0 -2.331339 0.679581 -0.674115 8 1 0 -2.786710 1.206176 -1.532451 9 6 0 -2.331319 -0.679747 -0.673980 10 1 0 -2.786900 -1.206520 -1.532100 11 1 0 -1.173166 -2.416692 0.047445 12 1 0 -1.173239 2.416590 0.047464 13 6 0 -1.031532 -0.762265 1.443525 14 1 0 -1.909310 -1.138616 2.031447 15 1 0 -0.106823 -1.169109 1.928777 16 6 0 -1.031962 0.762145 1.443521 17 1 0 -1.910359 1.137923 2.030909 18 1 0 -0.107799 1.169529 1.929331 19 6 0 1.401706 1.145717 -0.202915 20 6 0 1.401823 -1.145590 -0.202887 21 8 0 2.140821 0.000114 0.109676 22 8 0 1.946760 2.209142 0.037955 23 8 0 1.947097 -2.208925 0.037875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2770285 0.9040698 0.6790238 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 475.0637375048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000002 -0.004533 0.000000 Ang= 0.52 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) = -0.136249057546 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 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 -0.000275553 0.004765979 0.002715207 2 6 0.009416532 0.000092384 0.004879740 3 6 0.009416733 -0.000088938 0.004898023 4 6 -0.000285437 -0.004762700 0.002704580 5 1 0.000266568 0.000567424 0.000876247 6 1 0.000275750 -0.000572536 0.000874633 7 6 -0.022161282 0.015560790 -0.020383843 8 1 0.011417989 -0.007640233 0.016967041 9 6 -0.022143240 -0.015552406 -0.020403684 10 1 0.011405925 0.007633783 0.016966036 11 1 -0.001106455 -0.002560223 -0.004091920 12 1 -0.001101096 0.002560647 -0.004094250 13 6 0.002540196 -0.001156665 -0.000367209 14 1 -0.000634741 0.000258077 -0.000172609 15 1 -0.000355771 -0.001336157 -0.000550334 16 6 0.002546407 0.001156551 -0.000364011 17 1 -0.000641959 -0.000262224 -0.000166252 18 1 -0.000360514 0.001335766 -0.000555473 19 6 0.001737005 0.002965040 -0.000335513 20 6 0.001724477 -0.002971353 -0.000342093 21 8 -0.000373188 0.000003365 0.000308858 22 8 -0.000656795 -0.001240071 0.000316220 23 8 -0.000651551 0.001243700 0.000320606 ------------------------------------------------------------------- Cartesian Forces: Max 0.022161282 RMS 0.007259625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010054367 RMS 0.002611352 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.63D-02 DEPred=-4.19D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 8.4853D-01 2.7342D+00 Trust test= 8.67D-01 RLast= 9.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00619 0.00687 0.00766 0.00813 Eigenvalues --- 0.01219 0.01520 0.01773 0.02068 0.02909 Eigenvalues --- 0.03181 0.03513 0.04203 0.04481 0.04521 Eigenvalues --- 0.05051 0.05111 0.05148 0.05220 0.05566 Eigenvalues --- 0.05651 0.06390 0.07614 0.07849 0.07999 Eigenvalues --- 0.08044 0.08261 0.08746 0.09981 0.10539 Eigenvalues --- 0.11876 0.12019 0.14063 0.16349 0.19256 Eigenvalues --- 0.21571 0.24653 0.24994 0.24994 0.25305 Eigenvalues --- 0.27188 0.27295 0.27626 0.29044 0.29677 Eigenvalues --- 0.29798 0.29860 0.31025 0.31390 0.31391 Eigenvalues --- 0.31407 0.31434 0.31439 0.31442 0.31561 Eigenvalues --- 0.31571 0.31573 0.31967 0.39783 0.42390 Eigenvalues --- 0.44606 0.95411 0.95439 RFO step: Lambda=-1.67730419D-02 EMin= 4.15931523D-03 Quartic linear search produced a step of 1.23593. Iteration 1 RMS(Cart)= 0.04687776 RMS(Int)= 0.06587742 Iteration 2 RMS(Cart)= 0.03737524 RMS(Int)= 0.02244692 Iteration 3 RMS(Cart)= 0.01481427 RMS(Int)= 0.01414930 Iteration 4 RMS(Cart)= 0.00061872 RMS(Int)= 0.01413217 Iteration 5 RMS(Cart)= 0.00001366 RMS(Int)= 0.01413216 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.01413216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91614 -0.00235 0.02923 -0.04146 -0.01599 2.90015 R2 2.95336 -0.00525 0.03966 -0.07301 -0.04307 2.91029 R3 2.11919 -0.00102 -0.00101 -0.00571 -0.00672 2.11246 R4 2.85402 -0.00090 -0.00118 -0.00440 -0.00525 2.84877 R5 2.85507 -0.00644 0.00944 -0.04720 -0.03131 2.82376 R6 2.12039 -0.00272 0.00051 -0.01781 -0.01730 2.10309 R7 2.89177 -0.00261 0.01407 -0.02199 -0.00953 2.88224 R8 2.91613 -0.00234 0.02922 -0.04142 -0.01595 2.90018 R9 2.85504 -0.00643 0.00943 -0.04716 -0.03128 2.82376 R10 2.12039 -0.00272 0.00050 -0.01779 -0.01730 2.10310 R11 2.89177 -0.00262 0.01407 -0.02199 -0.00953 2.88224 R12 2.11919 -0.00102 -0.00103 -0.00570 -0.00673 2.11246 R13 2.85403 -0.00090 -0.00112 -0.00446 -0.00524 2.84879 R14 2.08847 -0.00513 -0.00575 -0.02349 -0.02924 2.05923 R15 2.56876 -0.00703 -0.09180 0.06054 -0.01554 2.55322 R16 2.08848 -0.00513 -0.00574 -0.02350 -0.02924 2.05924 R17 2.11935 -0.00050 0.00390 -0.00627 -0.00236 2.11698 R18 2.11791 -0.00044 -0.00144 -0.00170 -0.00314 2.11477 R19 2.88072 -0.00659 0.02288 -0.04202 -0.02377 2.85695 R20 2.11937 -0.00051 0.00388 -0.00626 -0.00237 2.11700 R21 2.11789 -0.00044 -0.00141 -0.00173 -0.00314 2.11475 R22 2.64319 -0.00069 -0.00131 -0.00244 -0.00486 2.63833 R23 2.30359 0.00144 -0.00097 0.00397 0.00300 2.30659 R24 2.64322 -0.00069 -0.00137 -0.00240 -0.00490 2.63832 R25 2.30359 0.00144 -0.00097 0.00397 0.00300 2.30659 A1 1.91060 -0.00047 0.00911 -0.00380 0.00491 1.91551 A2 1.91760 0.00018 -0.00269 -0.00059 -0.00291 1.91469 A3 1.97716 -0.00008 -0.00335 0.00007 -0.00393 1.97323 A4 1.94262 -0.00026 0.00253 -0.00970 -0.00699 1.93563 A5 1.81437 0.00041 -0.00634 0.00836 0.00287 1.81725 A6 1.89988 0.00022 0.00073 0.00570 0.00610 1.90599 A7 1.81194 0.00031 -0.04167 0.06359 0.02825 1.84019 A8 1.95594 0.00022 0.03714 -0.04143 -0.00799 1.94795 A9 1.90525 -0.00033 -0.02955 0.01071 -0.01858 1.88667 A10 1.97627 -0.00007 0.03306 -0.03336 -0.00484 1.97143 A11 1.91383 0.00011 0.00669 -0.02539 -0.01799 1.89584 A12 1.89852 -0.00023 -0.00775 0.02686 0.01970 1.91822 A13 1.81201 0.00031 -0.04174 0.06357 0.02816 1.84017 A14 1.95598 0.00022 0.03709 -0.04140 -0.00802 1.94797 A15 1.90506 -0.00033 -0.02953 0.01075 -0.01852 1.88653 A16 1.97619 -0.00007 0.03306 -0.03333 -0.00480 1.97138 A17 1.91396 0.00011 0.00674 -0.02543 -0.01798 1.89598 A18 1.89855 -0.00023 -0.00770 0.02682 0.01971 1.91826 A19 1.91059 -0.00047 0.00913 -0.00384 0.00488 1.91547 A20 1.94267 -0.00026 0.00251 -0.00971 -0.00702 1.93566 A21 1.81435 0.00041 -0.00633 0.00836 0.00289 1.81724 A22 1.91766 0.00018 -0.00272 -0.00057 -0.00293 1.91473 A23 1.97719 -0.00008 -0.00338 0.00009 -0.00395 1.97324 A24 1.89977 0.00022 0.00078 0.00572 0.00618 1.90595 A25 2.07732 -0.00042 0.09783 -0.00839 0.00413 2.08145 A26 1.99078 0.00055 0.03690 -0.02756 0.00275 1.99353 A27 2.06754 0.00481 0.14413 0.07521 0.13743 2.20497 A28 1.99086 0.00055 0.03687 -0.02757 0.00272 1.99358 A29 2.07729 -0.00042 0.09778 -0.00838 0.00411 2.08140 A30 2.06753 0.00481 0.14417 0.07516 0.13743 2.20496 A31 1.89664 0.00006 -0.00835 0.01442 0.00641 1.90304 A32 1.91133 0.00024 -0.00477 0.00030 -0.00408 1.90725 A33 1.92691 -0.00018 0.01410 -0.01185 0.00066 1.92757 A34 1.87232 0.00019 -0.00307 0.00802 0.00474 1.87707 A35 1.91278 -0.00020 -0.00249 0.01172 0.01156 1.92434 A36 1.94254 -0.00010 0.00380 -0.02117 -0.01883 1.92372 A37 1.92697 -0.00018 0.01409 -0.01187 0.00062 1.92759 A38 1.89649 0.00006 -0.00831 0.01443 0.00645 1.90294 A39 1.91142 0.00024 -0.00480 0.00031 -0.00410 1.90732 A40 1.91270 -0.00020 -0.00246 0.01174 0.01160 1.92430 A41 1.94256 -0.00010 0.00382 -0.02117 -0.01881 1.92375 A42 1.87237 0.00019 -0.00311 0.00803 0.00471 1.87708 A43 1.93805 0.00034 0.00429 -0.00009 0.00431 1.94236 A44 2.32516 -0.00013 -0.00082 -0.00047 -0.00135 2.32381 A45 2.01980 -0.00020 -0.00351 0.00066 -0.00291 2.01690 A46 1.93806 0.00034 0.00427 -0.00007 0.00431 1.94237 A47 2.32519 -0.00014 -0.00086 -0.00048 -0.00140 2.32379 A48 2.01976 -0.00020 -0.00346 0.00066 -0.00286 2.01691 A49 1.91958 -0.00150 0.00410 -0.01640 -0.01425 1.90533 D1 -1.00946 0.00058 0.02457 0.00197 0.02267 -0.98679 D2 3.13485 0.00035 -0.00992 0.02462 0.01490 -3.13344 D3 1.03051 0.00072 -0.00468 0.01029 0.00774 1.03825 D4 1.12882 0.00007 0.03191 -0.01298 0.01527 1.14408 D5 -1.01006 -0.00017 -0.00258 0.00967 0.00749 -1.00257 D6 -3.11440 0.00020 0.00266 -0.00467 0.00034 -3.11406 D7 -3.02542 0.00042 0.02854 -0.00601 0.01829 -3.00713 D8 1.11889 0.00019 -0.00595 0.01665 0.01052 1.12941 D9 -0.98545 0.00056 -0.00071 0.00231 0.00336 -0.98209 D10 0.00001 0.00000 -0.00003 -0.00002 -0.00006 -0.00004 D11 2.12340 -0.00027 0.00431 -0.00971 -0.00505 2.11835 D12 -2.11748 0.00010 0.00287 -0.00290 0.00047 -2.11701 D13 -2.12327 0.00027 -0.00442 0.00964 0.00488 -2.11839 D14 0.00012 0.00000 -0.00007 -0.00004 -0.00011 0.00001 D15 2.04243 0.00036 -0.00152 0.00676 0.00540 2.04783 D16 2.11749 -0.00010 -0.00291 0.00286 -0.00055 2.11693 D17 -2.04231 -0.00036 0.00143 -0.00682 -0.00554 -2.04786 D18 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 D19 2.08773 -0.00032 0.00539 -0.00255 0.00263 2.09037 D20 -1.07521 -0.00024 0.00221 0.00411 0.00622 -1.06899 D21 0.01534 0.00003 0.00012 -0.00325 -0.00304 0.01230 D22 3.13558 0.00011 -0.00306 0.00342 0.00055 3.13613 D23 -2.05664 0.00002 0.00019 0.00089 0.00066 -2.05598 D24 1.06360 0.00009 -0.00299 0.00756 0.00425 1.06785 D25 -1.51294 -0.01005 -0.40834 -0.11430 -0.51041 -2.02335 D26 1.06369 0.00008 -0.00453 -0.02195 -0.02646 1.03723 D27 0.61244 -0.00962 -0.37147 -0.14164 -0.50421 0.10823 D28 -3.09411 0.00051 0.03234 -0.04929 -0.02026 -3.11437 D29 2.73628 -0.00989 -0.35463 -0.14836 -0.49520 2.24108 D30 -0.97027 0.00025 0.04918 -0.05601 -0.01125 -0.98152 D31 -1.04027 -0.00091 0.00141 -0.00531 -0.00532 -1.04559 D32 -3.13840 -0.00059 0.00104 -0.02156 -0.02412 3.12067 D33 1.10463 -0.00099 0.01229 -0.03957 -0.03114 1.07349 D34 0.93396 -0.00066 -0.06120 0.06245 0.00889 0.94285 D35 -1.16417 -0.00034 -0.06157 0.04620 -0.00991 -1.17407 D36 3.07886 -0.00074 -0.05032 0.02819 -0.01693 3.06194 D37 3.10378 -0.00082 -0.02089 0.02202 0.00394 3.10772 D38 1.00565 -0.00050 -0.02126 0.00577 -0.01486 0.99080 D39 -1.03450 -0.00090 -0.01001 -0.01224 -0.02188 -1.05638 D40 1.00937 -0.00058 -0.02446 -0.00194 -0.02254 0.98683 D41 -1.12900 -0.00006 -0.03178 0.01304 -0.01508 -1.14408 D42 3.02531 -0.00042 -0.02843 0.00601 -0.01817 3.00714 D43 -3.13497 -0.00035 0.00995 -0.02456 -0.01480 3.13342 D44 1.00984 0.00017 0.00264 -0.00957 -0.00734 1.00251 D45 -1.11903 -0.00019 0.00599 -0.01661 -0.01043 -1.12946 D46 -1.03070 -0.00072 0.00475 -0.01022 -0.00760 -1.03830 D47 3.11411 -0.00020 -0.00257 0.00477 -0.00014 3.11397 D48 0.98525 -0.00056 0.00078 -0.00226 -0.00323 0.98201 D49 -1.06344 -0.00009 0.00432 0.02191 0.02621 -1.03723 D50 1.51328 0.01005 0.40817 0.11418 0.51012 2.02340 D51 3.09430 -0.00051 -0.03244 0.04922 0.02009 3.11439 D52 -0.61215 0.00962 0.37142 0.14149 0.50399 -0.10816 D53 0.97039 -0.00025 -0.04939 0.05599 0.01103 0.98142 D54 -2.73607 0.00988 0.35447 0.14826 0.49494 -2.24113 D55 3.13923 0.00059 -0.00115 0.02145 0.02390 -3.12006 D56 -1.10383 0.00099 -0.01235 0.03944 0.03095 -1.07288 D57 1.04094 0.00090 -0.00148 0.00521 0.00516 1.04610 D58 1.16495 0.00034 0.06152 -0.04629 0.00976 1.17471 D59 -3.07811 0.00074 0.05032 -0.02830 0.01681 -3.06130 D60 -0.93334 0.00066 0.06119 -0.06253 -0.00898 -0.94232 D61 -1.00487 0.00050 0.02114 -0.00585 0.01465 -0.99022 D62 1.03526 0.00090 0.00993 0.01214 0.02170 1.05696 D63 -3.10315 0.00082 0.02080 -0.02209 -0.00409 -3.10724 D64 -0.01533 -0.00003 -0.00011 0.00328 0.00308 -0.01225 D65 -3.13538 -0.00011 0.00293 -0.00348 -0.00075 -3.13613 D66 -2.08771 0.00032 -0.00539 0.00263 -0.00256 -2.09027 D67 1.07542 0.00024 -0.00235 -0.00413 -0.00638 1.06904 D68 2.05665 -0.00002 -0.00015 -0.00087 -0.00060 2.05605 D69 -1.06341 -0.00009 0.00288 -0.00762 -0.00443 -1.06783 D70 -0.00017 0.00000 0.00014 0.00002 0.00016 -0.00001 D71 -2.58028 -0.00827 -0.37772 -0.06301 -0.47363 -3.05391 D72 2.57985 0.00828 0.37799 0.06310 0.47398 3.05383 D73 -0.00026 0.00000 0.00013 0.00007 0.00019 -0.00007 D74 -0.00044 0.00000 0.00002 0.00007 0.00009 -0.00035 D75 2.08793 -0.00016 -0.00303 0.01792 0.01592 2.10385 D76 -2.12706 -0.00011 -0.00608 0.02228 0.01740 -2.10966 D77 -2.08900 0.00017 0.00312 -0.01777 -0.01569 -2.10469 D78 -0.00063 0.00000 0.00007 0.00007 0.00014 -0.00049 D79 2.06757 0.00005 -0.00299 0.00444 0.00162 2.06918 D80 2.12601 0.00011 0.00615 -0.02211 -0.01716 2.10884 D81 -2.06881 -0.00005 0.00310 -0.00426 -0.00133 -2.07015 D82 -0.00062 0.00000 0.00005 0.00010 0.00014 -0.00047 D83 -0.02594 -0.00003 -0.00031 0.00588 0.00539 -0.02055 D84 3.13292 -0.00008 0.00225 0.00050 0.00248 3.13541 D85 0.02594 0.00003 0.00030 -0.00589 -0.00541 0.02053 D86 -3.13308 0.00009 -0.00214 -0.00044 -0.00231 -3.13539 Item Value Threshold Converged? Maximum Force 0.010054 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.540898 0.001800 NO RMS Displacement 0.096018 0.001200 NO Predicted change in Energy=-2.235727D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226978 -0.770004 -0.816591 2 6 0 1.014738 -1.288554 -0.078664 3 6 0 1.014635 1.288684 -0.078649 4 6 0 -0.227036 0.770057 -0.816624 5 1 0 -0.238811 -1.168871 -1.860810 6 1 0 -0.238905 1.168909 -1.860848 7 6 0 2.181089 -0.675454 -0.783350 8 1 0 2.889785 -1.321069 -1.301400 9 6 0 2.181024 0.675652 -0.783325 10 1 0 2.889697 1.321351 -1.301307 11 1 0 1.050004 2.400976 -0.067464 12 1 0 1.050128 -2.400843 -0.067445 13 6 0 0.973461 0.755977 1.349920 14 1 0 1.862448 1.144038 1.910360 15 1 0 0.056631 1.142564 1.862099 16 6 0 0.973813 -0.755854 1.349913 17 1 0 1.863274 -1.143471 1.909923 18 1 0 0.057423 -1.142905 1.862510 19 6 0 -1.517987 -1.137817 -0.130600 20 6 0 -1.518105 1.137788 -0.130685 21 8 0 -2.239891 -0.000036 0.234813 22 8 0 -2.043188 -2.205129 0.143001 23 8 0 -2.043396 2.205074 0.142849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534695 0.000000 3 C 2.514827 2.577238 0.000000 4 C 1.540061 2.514849 1.534708 0.000000 5 H 1.117867 2.182144 3.284326 2.202249 0.000000 6 H 2.202271 3.284345 2.182187 1.117867 2.337780 7 C 2.410151 1.494271 2.390619 2.808857 2.694493 8 H 3.202018 2.238736 3.438330 3.784493 3.181857 9 C 2.808826 2.390581 1.494269 2.410141 3.227823 10 H 3.784492 3.438303 2.238709 3.202010 4.037550 11 H 3.499570 3.689716 1.112910 2.202719 4.197730 12 H 2.202693 1.112909 3.689715 3.499575 2.528888 13 C 2.909200 2.494527 1.525216 2.476955 3.934899 14 H 3.932623 3.254586 2.166995 3.455756 4.897607 15 H 3.303594 3.254975 2.169245 2.719336 4.392046 16 C 2.477062 1.525214 2.494512 2.909351 3.456845 17 H 3.455794 2.166920 3.254226 3.932563 4.317156 18 H 2.719839 2.169291 3.255300 3.304255 3.735176 19 C 1.507507 2.537738 3.507817 2.403574 2.151949 20 C 2.403570 3.507868 2.537764 1.507514 3.154457 21 O 2.397941 3.514421 3.514398 2.397947 3.124441 22 O 2.505798 3.200025 4.648240 3.615387 2.888748 23 O 3.615383 4.648300 3.200060 2.505799 4.319107 6 7 8 9 10 6 H 0.000000 7 C 3.227855 0.000000 8 H 4.037533 1.089699 0.000000 9 C 2.694516 1.351107 2.181201 0.000000 10 H 3.181899 2.181200 2.642419 1.089701 0.000000 11 H 2.528933 3.355036 4.331398 2.183668 2.464230 12 H 4.197741 2.183703 2.464324 3.355032 4.331415 13 C 3.456787 2.838697 3.875037 2.452630 3.319731 14 H 4.317211 3.266214 4.177029 2.752601 3.376608 15 H 3.734751 3.849274 4.909579 3.424810 4.250337 16 C 3.935020 2.452507 3.319620 2.838534 3.874837 17 H 4.897446 2.752048 3.376072 3.265542 4.176229 18 H 4.392686 3.424769 4.250217 3.849322 4.909590 19 C 3.154488 3.784577 4.564297 4.171020 5.181288 20 C 2.151925 4.171074 5.181317 3.784583 4.564293 21 O 3.124447 4.586710 5.515311 4.586682 5.515288 22 O 4.319141 4.587216 5.215561 5.196244 6.233414 23 O 2.888706 5.196303 6.233443 4.587227 5.215550 11 12 13 14 15 11 H 0.000000 12 H 4.801819 0.000000 13 C 2.172754 3.461259 0.000000 14 H 2.480271 4.139778 1.120260 0.000000 15 H 2.508706 4.155227 1.119086 1.806463 0.000000 16 C 3.461262 2.172721 1.511831 2.171028 2.169688 17 H 4.139393 2.480358 2.171007 2.287509 2.914138 18 H 4.155612 2.508505 2.169707 2.913849 2.285469 19 C 4.372828 2.862593 3.462039 4.560671 3.413270 20 C 2.862660 4.372841 2.923332 3.948929 2.539883 21 O 4.084072 4.084050 3.484344 4.576631 3.037698 22 O 5.552327 3.106638 4.396018 5.440080 4.309477 23 O 3.106724 5.552350 3.557855 4.416504 2.914595 16 17 18 19 20 16 C 0.000000 17 H 1.120268 0.000000 18 H 1.119077 1.806473 0.000000 19 C 2.923505 3.949265 2.540558 0.000000 20 C 3.462326 4.560916 3.414188 2.275606 0.000000 21 O 3.484623 4.577052 3.038618 1.396144 1.396141 22 O 3.557995 4.416965 2.915065 1.220593 3.394954 23 O 4.396322 5.440347 4.310411 3.394960 1.220594 21 22 23 21 O 0.000000 22 O 2.215752 0.000000 23 O 2.215757 4.410204 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 0.074501 0.770004 -0.818919 2 6 0 -1.126541 1.288564 -0.016495 3 6 0 -1.126393 -1.288674 -0.016389 4 6 0 0.074583 -0.770057 -0.818896 5 1 0 0.031191 1.168831 -1.862321 6 1 0 0.031323 -1.168949 -1.862275 7 6 0 -2.328453 0.675420 -0.658609 8 1 0 -3.063517 1.321003 -1.138553 9 6 0 -2.328364 -0.675687 -0.658537 10 1 0 -3.063380 -1.321416 -1.138365 11 1 0 -1.161104 -2.400966 -0.003309 12 1 0 -1.161309 2.400853 -0.003466 13 6 0 -1.009879 -0.755911 1.407996 14 1 0 -1.868037 -1.143964 2.014594 15 1 0 -0.067285 -1.142464 1.871080 16 6 0 -1.010256 0.755920 1.407950 17 1 0 -1.868924 1.143545 2.014116 18 1 0 -0.068093 1.143005 1.871446 19 6 0 1.399914 1.137863 -0.202044 20 6 0 1.400066 -1.137743 -0.202049 21 8 0 2.140119 0.000107 0.124797 22 8 0 1.938807 2.205194 0.043412 23 8 0 1.939081 -2.205010 0.043417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000863 0.9125528 0.6809733 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 476.5663887650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000011 -0.004185 0.000001 Ang= 0.48 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) = -0.158190732864 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9967 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 -0.002324374 -0.005674036 -0.001508834 2 6 -0.002829461 -0.001915261 0.000467659 3 6 -0.002838390 0.001912678 0.000461580 4 6 -0.002329621 0.005675775 -0.001513619 5 1 -0.000429017 -0.001809860 -0.002054057 6 1 -0.000424537 0.001807567 -0.002053434 7 6 0.004188501 0.011318459 -0.005694212 8 1 0.004204769 -0.000575804 0.001114008 9 6 0.004198568 -0.011312107 -0.005682658 10 1 0.004203952 0.000574642 0.001111572 11 1 -0.000956695 0.003941022 -0.002139730 12 1 -0.000953937 -0.003943046 -0.002143288 13 6 0.002657617 0.006315817 0.007164389 14 1 0.000015208 0.000472879 0.000339399 15 1 -0.001237635 0.001347868 0.001243679 16 6 0.002660976 -0.006316413 0.007169164 17 1 0.000011312 -0.000473948 0.000344274 18 1 -0.001240620 -0.001346639 0.001238894 19 6 -0.003186495 -0.006230795 0.001072872 20 6 -0.003181167 0.006233170 0.001075782 21 8 -0.000982209 -0.000000105 0.000453998 22 8 0.000387415 0.000131696 -0.000232782 23 8 0.000385838 -0.000133560 -0.000234657 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318459 RMS 0.003539610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010683657 RMS 0.002340604 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.19D-02 DEPred=-2.24D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.43D+00 DXNew= 1.4270D+00 4.2762D+00 Trust test= 9.81D-01 RLast= 1.43D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00435 0.00678 0.00766 0.00812 Eigenvalues --- 0.01106 0.01211 0.01475 0.02069 0.02912 Eigenvalues --- 0.03190 0.03523 0.04232 0.04495 0.04569 Eigenvalues --- 0.05005 0.05111 0.05131 0.05169 0.05568 Eigenvalues --- 0.05639 0.06410 0.07681 0.07951 0.07988 Eigenvalues --- 0.07995 0.08314 0.08790 0.09650 0.10658 Eigenvalues --- 0.12070 0.15519 0.15635 0.16079 0.19176 Eigenvalues --- 0.21732 0.24638 0.24995 0.24995 0.25127 Eigenvalues --- 0.27047 0.27486 0.27530 0.29046 0.29783 Eigenvalues --- 0.29853 0.30096 0.31063 0.31390 0.31396 Eigenvalues --- 0.31407 0.31434 0.31439 0.31476 0.31565 Eigenvalues --- 0.31571 0.31573 0.33623 0.40238 0.42802 Eigenvalues --- 0.44568 0.95411 0.95451 RFO step: Lambda=-4.01651737D-03 EMin= 4.14441494D-03 Quartic linear search produced a step of 0.09874. Iteration 1 RMS(Cart)= 0.02860591 RMS(Int)= 0.00149895 Iteration 2 RMS(Cart)= 0.00091893 RMS(Int)= 0.00117812 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00117812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90015 0.00625 -0.00158 0.01874 0.01681 2.91696 R2 2.91029 0.00906 -0.00425 0.02676 0.02154 2.93184 R3 2.11246 0.00257 -0.00066 0.00822 0.00756 2.12002 R4 2.84877 0.00357 -0.00052 0.01202 0.01152 2.86030 R5 2.82376 0.01068 -0.00309 0.03386 0.03131 2.85508 R6 2.10309 0.00389 -0.00171 0.01180 0.01010 2.11319 R7 2.88224 0.00837 -0.00094 0.03080 0.02977 2.91200 R8 2.90018 0.00624 -0.00157 0.01875 0.01682 2.91700 R9 2.82376 0.01068 -0.00309 0.03384 0.03130 2.85506 R10 2.10310 0.00389 -0.00171 0.01180 0.01009 2.11319 R11 2.88224 0.00836 -0.00094 0.03079 0.02975 2.91199 R12 2.11246 0.00257 -0.00066 0.00822 0.00755 2.12002 R13 2.84879 0.00357 -0.00052 0.01201 0.01151 2.86030 R14 2.05923 0.00255 -0.00289 0.00654 0.00365 2.06288 R15 2.55322 -0.00594 -0.00153 -0.02208 -0.02228 2.53094 R16 2.05924 0.00255 -0.00289 0.00654 0.00365 2.06289 R17 2.11698 0.00035 -0.00023 0.00080 0.00057 2.11755 R18 2.11477 0.00205 -0.00031 0.00674 0.00643 2.12120 R19 2.85695 0.00873 -0.00235 0.03457 0.03196 2.88890 R20 2.11700 0.00035 -0.00023 0.00080 0.00057 2.11757 R21 2.11475 0.00205 -0.00031 0.00674 0.00643 2.12118 R22 2.63833 0.00438 -0.00048 0.00940 0.00884 2.64717 R23 2.30659 -0.00033 0.00030 -0.00011 0.00018 2.30677 R24 2.63832 0.00438 -0.00048 0.00941 0.00884 2.64716 R25 2.30659 -0.00034 0.00030 -0.00012 0.00018 2.30677 A1 1.91551 -0.00089 0.00048 -0.00623 -0.00583 1.90968 A2 1.91469 -0.00015 -0.00029 -0.00114 -0.00137 1.91332 A3 1.97323 0.00114 -0.00039 0.00596 0.00555 1.97878 A4 1.93563 0.00021 -0.00069 0.00670 0.00602 1.94165 A5 1.81725 0.00024 0.00028 0.00037 0.00075 1.81800 A6 1.90599 -0.00052 0.00060 -0.00535 -0.00478 1.90120 A7 1.84019 0.00059 0.00279 0.01992 0.02340 1.86359 A8 1.94795 -0.00139 -0.00079 -0.02094 -0.02212 1.92583 A9 1.88667 0.00202 -0.00183 0.01193 0.01026 1.89692 A10 1.97143 0.00053 -0.00048 -0.00639 -0.00708 1.96435 A11 1.89584 -0.00149 -0.00178 -0.01417 -0.01611 1.87974 A12 1.91822 -0.00016 0.00195 0.01051 0.01256 1.93078 A13 1.84017 0.00059 0.00278 0.01995 0.02342 1.86359 A14 1.94797 -0.00139 -0.00079 -0.02094 -0.02211 1.92585 A15 1.88653 0.00202 -0.00183 0.01199 0.01032 1.89686 A16 1.97138 0.00053 -0.00047 -0.00638 -0.00706 1.96432 A17 1.89598 -0.00150 -0.00177 -0.01424 -0.01618 1.87980 A18 1.91826 -0.00017 0.00195 0.01048 0.01252 1.93079 A19 1.91547 -0.00089 0.00048 -0.00622 -0.00582 1.90965 A20 1.93566 0.00021 -0.00069 0.00668 0.00601 1.94166 A21 1.81724 0.00024 0.00029 0.00037 0.00075 1.81799 A22 1.91473 -0.00015 -0.00029 -0.00115 -0.00138 1.91335 A23 1.97324 0.00114 -0.00039 0.00594 0.00553 1.97877 A24 1.90595 -0.00052 0.00061 -0.00531 -0.00474 1.90121 A25 2.08145 0.00094 0.00041 0.00607 -0.00037 2.08108 A26 1.99353 0.00109 0.00027 -0.00004 -0.00047 1.99306 A27 2.20497 -0.00196 0.01357 -0.00265 0.00405 2.20902 A28 1.99358 0.00109 0.00027 -0.00006 -0.00050 1.99308 A29 2.08140 0.00095 0.00041 0.00609 -0.00034 2.08106 A30 2.20496 -0.00197 0.01357 -0.00265 0.00405 2.20902 A31 1.90304 0.00026 0.00063 0.00116 0.00184 1.90488 A32 1.90725 0.00026 -0.00040 0.00238 0.00203 1.90927 A33 1.92757 -0.00114 0.00007 -0.00937 -0.00947 1.91810 A34 1.87707 -0.00051 0.00047 -0.00413 -0.00369 1.87338 A35 1.92434 0.00049 0.00114 0.00364 0.00494 1.92928 A36 1.92372 0.00065 -0.00186 0.00645 0.00452 1.92824 A37 1.92759 -0.00114 0.00006 -0.00938 -0.00949 1.91810 A38 1.90294 0.00026 0.00064 0.00119 0.00187 1.90481 A39 1.90732 0.00027 -0.00041 0.00236 0.00201 1.90932 A40 1.92430 0.00049 0.00115 0.00365 0.00496 1.92926 A41 1.92375 0.00065 -0.00186 0.00644 0.00451 1.92826 A42 1.87708 -0.00051 0.00047 -0.00412 -0.00369 1.87340 A43 1.94236 -0.00187 0.00043 -0.00671 -0.00630 1.93607 A44 2.32381 0.00055 -0.00013 0.00174 0.00161 2.32542 A45 2.01690 0.00132 -0.00029 0.00498 0.00470 2.02160 A46 1.94237 -0.00187 0.00043 -0.00671 -0.00630 1.93607 A47 2.32379 0.00055 -0.00014 0.00174 0.00161 2.32540 A48 2.01691 0.00132 -0.00028 0.00498 0.00470 2.02161 A49 1.90533 0.00326 -0.00141 0.01266 0.01108 1.91641 D1 -0.98679 0.00117 0.00224 0.00863 0.01056 -0.97622 D2 -3.13344 0.00094 0.00147 0.01576 0.01726 -3.11618 D3 1.03825 0.00068 0.00076 0.00783 0.00879 1.04704 D4 1.14408 0.00075 0.00151 0.01219 0.01340 1.15748 D5 -1.00257 0.00053 0.00074 0.01932 0.02010 -0.98247 D6 -3.11406 0.00027 0.00003 0.01139 0.01163 -3.10244 D7 -3.00713 0.00076 0.00181 0.00860 0.01007 -2.99706 D8 1.12941 0.00053 0.00104 0.01572 0.01676 1.14617 D9 -0.98209 0.00027 0.00033 0.00779 0.00829 -0.97380 D10 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 D11 2.11835 -0.00065 -0.00050 -0.00124 -0.00174 2.11661 D12 -2.11701 -0.00102 0.00005 -0.00406 -0.00399 -2.12100 D13 -2.11839 0.00065 0.00048 0.00117 0.00166 -2.11673 D14 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 D15 2.04783 -0.00037 0.00053 -0.00286 -0.00230 2.04552 D16 2.11693 0.00102 -0.00005 0.00402 0.00395 2.12088 D17 -2.04786 0.00037 -0.00055 0.00281 0.00224 -2.04562 D18 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D19 2.09037 -0.00029 0.00026 -0.00365 -0.00343 2.08694 D20 -1.06899 -0.00024 0.00061 -0.00293 -0.00235 -1.07134 D21 0.01230 0.00004 -0.00030 0.00051 0.00022 0.01252 D22 3.13613 0.00009 0.00005 0.00123 0.00130 3.13744 D23 -2.05598 -0.00008 0.00007 -0.00492 -0.00489 -2.06087 D24 1.06785 -0.00003 0.00042 -0.00420 -0.00380 1.06405 D25 -2.02335 -0.00068 -0.05040 -0.04789 -0.09704 -2.12039 D26 1.03723 0.00006 -0.00261 -0.00583 -0.00866 1.02858 D27 0.10823 -0.00168 -0.04979 -0.06416 -0.11296 -0.00473 D28 -3.11437 -0.00094 -0.00200 -0.02210 -0.02458 -3.13895 D29 2.24108 -0.00260 -0.04890 -0.06512 -0.11300 2.12808 D30 -0.98152 -0.00186 -0.00111 -0.02307 -0.02462 -1.00614 D31 -1.04559 -0.00051 -0.00053 -0.00584 -0.00652 -1.05211 D32 3.12067 -0.00057 -0.00238 -0.00522 -0.00788 3.11279 D33 1.07349 -0.00026 -0.00307 -0.00229 -0.00566 1.06783 D34 0.94285 0.00046 0.00088 0.01642 0.01786 0.96071 D35 -1.17407 0.00040 -0.00098 0.01704 0.01649 -1.15758 D36 3.06194 0.00071 -0.00167 0.01998 0.01871 3.08065 D37 3.10772 0.00002 0.00039 0.00589 0.00642 3.11415 D38 0.99080 -0.00004 -0.00147 0.00651 0.00506 0.99586 D39 -1.05638 0.00028 -0.00216 0.00945 0.00728 -1.04910 D40 0.98683 -0.00117 -0.00223 -0.00860 -0.01052 0.97631 D41 -1.14408 -0.00075 -0.00149 -0.01214 -0.01333 -1.15741 D42 3.00714 -0.00076 -0.00179 -0.00857 -0.01003 2.99711 D43 3.13342 -0.00094 -0.00146 -0.01569 -0.01718 3.11624 D44 1.00251 -0.00053 -0.00072 -0.01923 -0.01999 0.98252 D45 -1.12946 -0.00053 -0.00103 -0.01565 -0.01669 -1.14614 D46 -1.03830 -0.00068 -0.00075 -0.00775 -0.00870 -1.04700 D47 3.11397 -0.00027 -0.00001 -0.01129 -0.01151 3.10246 D48 0.98201 -0.00027 -0.00032 -0.00772 -0.00821 0.97380 D49 -1.03723 -0.00006 0.00259 0.00595 0.00875 -1.02848 D50 2.02340 0.00068 0.05037 0.04783 0.09695 2.12035 D51 3.11439 0.00094 0.00198 0.02219 0.02465 3.13904 D52 -0.10816 0.00168 0.04977 0.06406 0.11285 0.00469 D53 0.98142 0.00186 0.00109 0.02324 0.02477 1.00619 D54 -2.24113 0.00260 0.04887 0.06511 0.11297 -2.12816 D55 -3.12006 0.00057 0.00236 0.00502 0.00766 -3.11240 D56 -1.07288 0.00025 0.00306 0.00207 0.00543 -1.06745 D57 1.04610 0.00051 0.00051 0.00566 0.00632 1.05243 D58 1.17471 -0.00040 0.00096 -0.01728 -0.01674 1.15797 D59 -3.06130 -0.00072 0.00166 -0.02023 -0.01897 -3.08027 D60 -0.94232 -0.00046 -0.00089 -0.01664 -0.01808 -0.96040 D61 -0.99022 0.00004 0.00145 -0.00668 -0.00525 -0.99547 D62 1.05696 -0.00028 0.00214 -0.00963 -0.00748 1.04948 D63 -3.10724 -0.00002 -0.00040 -0.00604 -0.00659 -3.11384 D64 -0.01225 -0.00004 0.00030 -0.00050 -0.00020 -0.01245 D65 -3.13613 -0.00009 -0.00007 -0.00111 -0.00120 -3.13733 D66 -2.09027 0.00028 -0.00025 0.00367 0.00346 -2.08681 D67 1.06904 0.00024 -0.00063 0.00305 0.00245 1.07149 D68 2.05605 0.00008 -0.00006 0.00493 0.00491 2.06096 D69 -1.06783 0.00004 -0.00044 0.00432 0.00391 -1.06393 D70 -0.00001 0.00000 0.00002 -0.00009 -0.00007 -0.00009 D71 -3.05391 -0.00098 -0.04677 -0.04593 -0.09564 3.13364 D72 3.05383 0.00097 0.04680 0.04595 0.09569 -3.13367 D73 -0.00007 0.00000 0.00002 0.00010 0.00012 0.00006 D74 -0.00035 0.00000 0.00001 0.00011 0.00012 -0.00022 D75 2.10385 -0.00009 0.00157 -0.00211 -0.00049 2.10336 D76 -2.10966 -0.00001 0.00172 -0.00093 0.00087 -2.10879 D77 -2.10469 0.00010 -0.00155 0.00238 0.00078 -2.10391 D78 -0.00049 0.00000 0.00001 0.00015 0.00016 -0.00033 D79 2.06918 0.00008 0.00016 0.00133 0.00153 2.07071 D80 2.10884 0.00002 -0.00169 0.00120 -0.00058 2.10826 D81 -2.07015 -0.00008 -0.00013 -0.00103 -0.00120 -2.07134 D82 -0.00047 0.00000 0.00001 0.00016 0.00017 -0.00030 D83 -0.02055 -0.00012 0.00053 -0.00103 -0.00052 -0.02107 D84 3.13541 -0.00015 0.00025 -0.00159 -0.00138 3.13402 D85 0.02053 0.00012 -0.00053 0.00102 0.00051 0.02104 D86 -3.13539 0.00015 -0.00023 0.00150 0.00131 -3.13408 Item Value Threshold Converged? Maximum Force 0.010684 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.135507 0.001800 NO RMS Displacement 0.028581 0.001200 NO Predicted change in Energy=-2.248457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252099 -0.775717 -0.826123 2 6 0 1.007851 -1.288789 -0.096769 3 6 0 1.007718 1.288925 -0.096739 4 6 0 -0.252163 0.775745 -0.826171 5 1 0 -0.274166 -1.182325 -1.871478 6 1 0 -0.274214 1.182299 -1.871545 7 6 0 2.197219 -0.669523 -0.792870 8 1 0 2.957440 -1.319831 -1.229704 9 6 0 2.197171 0.669795 -0.792795 10 1 0 2.957322 1.320205 -1.229600 11 1 0 1.036766 2.406711 -0.110640 12 1 0 1.036967 -2.406575 -0.110690 13 6 0 0.987291 0.764424 1.352068 14 1 0 1.883411 1.157732 1.897901 15 1 0 0.076520 1.156992 1.877779 16 6 0 0.987562 -0.764318 1.352055 17 1 0 1.884015 -1.157296 1.897594 18 1 0 0.077106 -1.157244 1.878027 19 6 0 -1.542895 -1.146116 -0.127803 20 6 0 -1.543024 1.146072 -0.127928 21 8 0 -2.259031 -0.000041 0.240925 22 8 0 -2.066322 -2.213006 0.151216 23 8 0 -2.066589 2.212941 0.150916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543590 0.000000 3 C 2.526239 2.577714 0.000000 4 C 1.551462 2.526255 1.543608 0.000000 5 H 1.121866 2.191916 3.301515 2.219727 0.000000 6 H 2.219735 3.301484 2.191952 1.121864 2.364624 7 C 2.451844 1.510843 2.394793 2.844184 2.744833 8 H 3.280255 2.255084 3.448280 3.854326 3.297584 9 C 2.844211 2.394783 1.510833 2.451852 3.271301 10 H 3.854356 3.448274 2.255063 3.280242 4.137291 11 H 3.507269 3.695640 1.118250 2.198494 4.207169 12 H 2.198461 1.118251 3.695642 3.507268 2.513609 13 C 2.941536 2.513013 1.540961 2.506213 3.971442 14 H 3.964711 3.275787 2.182347 3.482407 4.933480 15 H 3.339827 3.278424 2.187066 2.750406 4.433093 16 C 2.506262 1.540965 2.513010 2.941663 3.486811 17 H 3.482415 2.182301 3.275554 3.964694 4.343302 18 H 2.750702 2.187101 3.278640 3.340292 3.766007 19 C 1.513605 2.554921 3.526473 2.418110 2.156707 20 C 2.418106 3.526539 2.554929 1.513607 3.173546 21 O 2.401675 3.528090 3.528044 2.401677 3.130452 22 O 2.512449 3.219660 4.666340 3.630302 2.892303 23 O 3.630297 4.666438 3.219705 2.512444 4.339434 6 7 8 9 10 6 H 0.000000 7 C 3.271203 0.000000 8 H 4.137174 1.091631 0.000000 9 C 2.744833 1.339318 2.174283 0.000000 10 H 3.297566 2.174283 2.640036 1.091633 0.000000 11 H 2.513690 3.357873 4.339171 2.197442 2.474086 12 H 4.207116 2.197476 2.474150 3.357885 4.339194 13 C 3.486789 2.849718 3.858905 2.464387 3.294681 14 H 4.343348 3.267658 4.132041 2.752521 3.310731 15 H 3.765779 3.868578 4.908238 3.444777 4.240455 16 C 3.971523 2.464339 3.294616 2.849600 3.858774 17 H 4.933363 2.752202 3.310385 3.267189 4.131506 18 H 4.433529 3.444771 4.240371 3.868596 4.908232 19 C 3.173595 3.828565 4.636526 4.210444 5.248681 20 C 2.156708 4.210457 5.248691 3.828569 4.636498 21 O 3.130487 4.623322 5.578186 4.623309 5.578156 22 O 4.339506 4.631569 5.286103 5.232502 6.295017 23 O 2.892262 5.232533 6.295034 4.631581 5.286065 11 12 13 14 15 11 H 0.000000 12 H 4.813286 0.000000 13 C 2.199789 3.492472 0.000000 14 H 2.512169 4.177941 1.120561 0.000000 15 H 2.537259 4.192312 1.122491 1.807003 0.000000 16 C 3.492467 2.199789 1.528742 2.189697 2.190392 17 H 4.177677 2.512249 2.189684 2.315028 2.936555 18 H 4.192556 2.537155 2.190406 2.936367 2.314236 19 C 4.390618 2.871365 3.498860 4.598996 3.456758 20 C 2.871380 4.390666 2.956102 3.980524 2.577965 21 O 4.096136 4.096174 3.515345 4.609320 3.077794 22 O 5.571312 3.120332 4.430766 5.478429 4.350826 23 O 3.120380 5.571393 3.587081 4.446113 2.947881 16 17 18 19 20 16 C 0.000000 17 H 1.120568 0.000000 18 H 1.122482 1.807015 0.000000 19 C 2.956174 3.980712 2.578349 0.000000 20 C 3.499115 4.599221 3.457447 2.292188 0.000000 21 O 3.515550 4.609622 3.078434 1.400821 1.400819 22 O 3.587049 4.446294 2.948015 1.220690 3.411037 23 O 4.431100 5.478745 4.351607 3.411041 1.220690 21 22 23 21 O 0.000000 22 O 2.223151 0.000000 23 O 2.223156 4.425947 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 0.091744 0.775691 -0.827588 2 6 0 -1.128238 1.288810 -0.033217 3 6 0 -1.128089 -1.288904 -0.033018 4 6 0 0.091815 -0.775771 -0.827534 5 1 0 0.058974 1.182227 -1.872690 6 1 0 0.059032 -1.182397 -1.872599 7 6 0 -2.352462 0.669494 -0.665964 8 1 0 -3.134543 1.319770 -1.062384 9 6 0 -2.352402 -0.669824 -0.665800 10 1 0 -3.134404 -1.320266 -1.062107 11 1 0 -1.157819 -2.406691 -0.045302 12 1 0 -1.158051 2.406595 -0.045668 13 6 0 -1.031736 -0.764304 1.412690 14 1 0 -1.898005 -1.157577 2.004779 15 1 0 -0.094655 -1.156834 1.889956 16 6 0 -1.032016 0.764438 1.412587 17 1 0 -1.898638 1.157451 2.004347 18 1 0 -0.095239 1.157402 1.890076 19 6 0 1.417374 1.146140 -0.197927 20 6 0 1.417509 -1.146047 -0.197902 21 8 0 2.151862 0.000092 0.132827 22 8 0 1.954703 2.213051 0.053194 23 8 0 1.954980 -2.212896 0.053182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2904912 0.8968131 0.6709035 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 474.5484933290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000010 0.001748 0.000003 Ang= 0.20 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) = -0.159529294127 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9966 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 0.003331122 0.000312165 0.002893936 2 6 -0.001390306 0.003512298 0.000547053 3 6 -0.001397002 -0.003511556 0.000546050 4 6 0.003336846 -0.000311828 0.002899298 5 1 0.000073700 0.000209681 0.000986660 6 1 0.000075635 -0.000209442 0.000987492 7 6 -0.006090308 -0.006678707 0.003198840 8 1 0.000935798 -0.000338073 -0.000352011 9 6 -0.006093158 0.006677262 0.003186523 10 1 0.000937438 0.000337200 -0.000350385 11 1 -0.000122745 -0.000589962 -0.000315685 12 1 -0.000119237 0.000590763 -0.000315971 13 6 -0.000010027 -0.001290076 -0.003840249 14 1 -0.000676097 -0.000785870 -0.001036010 15 1 0.000899641 -0.000682189 -0.001163425 16 6 -0.000004190 0.001288597 -0.003843387 17 1 -0.000680962 0.000785303 -0.001032627 18 1 0.000896000 0.000682933 -0.001165839 19 6 0.001338267 0.001855750 0.000230212 20 6 0.001338500 -0.001853334 0.000226647 21 8 0.001764682 0.000000035 -0.001136408 22 8 0.000828124 0.002619765 -0.000576400 23 8 0.000828278 -0.002620715 -0.000574316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006678707 RMS 0.002188527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006924731 RMS 0.001533317 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.34D-03 DEPred=-2.25D-03 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 2.4000D+00 9.8506D-01 Trust test= 5.95D-01 RLast= 3.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 127 IAlg= 4 N= 63 NDim= 63 NE2= 4234005 trying DSYEV. Eigenvalues --- 0.00414 0.00430 0.00684 0.00766 0.00813 Eigenvalues --- 0.01090 0.01216 0.01413 0.02099 0.02907 Eigenvalues --- 0.03186 0.03534 0.04254 0.04509 0.04571 Eigenvalues --- 0.05022 0.05120 0.05152 0.05194 0.05576 Eigenvalues --- 0.05625 0.06411 0.07625 0.07889 0.07913 Eigenvalues --- 0.07914 0.08322 0.08877 0.09709 0.10569 Eigenvalues --- 0.12076 0.15740 0.15762 0.16001 0.19127 Eigenvalues --- 0.21732 0.24679 0.24996 0.24999 0.25171 Eigenvalues --- 0.27044 0.27298 0.27518 0.29123 0.29799 Eigenvalues --- 0.29842 0.30640 0.31199 0.31390 0.31400 Eigenvalues --- 0.31407 0.31424 0.31439 0.31517 0.31571 Eigenvalues --- 0.31573 0.31638 0.36370 0.41527 0.44600 Eigenvalues --- 0.54864 0.95411 0.95824 RFO step: Lambda=-3.49937521D-04 EMin= 4.13625548D-03 Quartic linear search produced a step of -0.27018. Iteration 1 RMS(Cart)= 0.00559323 RMS(Int)= 0.00008111 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00008040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91696 -0.00692 -0.00454 -0.01071 -0.01522 2.90174 R2 2.93184 -0.00248 -0.00582 0.00293 -0.00280 2.92904 R3 2.12002 -0.00100 -0.00204 0.00079 -0.00126 2.11876 R4 2.86030 -0.00332 -0.00311 -0.00306 -0.00617 2.85413 R5 2.85508 -0.00651 -0.00846 -0.00231 -0.01082 2.84426 R6 2.11319 -0.00059 -0.00273 0.00311 0.00038 2.11357 R7 2.91200 -0.00588 -0.00804 -0.00323 -0.01126 2.90074 R8 2.91700 -0.00692 -0.00454 -0.01073 -0.01524 2.90175 R9 2.85506 -0.00650 -0.00846 -0.00230 -0.01081 2.84425 R10 2.11319 -0.00059 -0.00273 0.00311 0.00038 2.11357 R11 2.91199 -0.00588 -0.00804 -0.00322 -0.01125 2.90075 R12 2.12002 -0.00100 -0.00204 0.00078 -0.00126 2.11876 R13 2.86030 -0.00332 -0.00311 -0.00306 -0.00618 2.85413 R14 2.06288 0.00099 -0.00099 0.00522 0.00423 2.06712 R15 2.53094 0.00424 0.00602 0.00718 0.01307 2.54401 R16 2.06289 0.00099 -0.00099 0.00522 0.00423 2.06712 R17 2.11755 -0.00132 -0.00015 -0.00278 -0.00293 2.11462 R18 2.12120 -0.00151 -0.00174 -0.00097 -0.00271 2.11849 R19 2.88890 -0.00334 -0.00863 0.00432 -0.00428 2.88462 R20 2.11757 -0.00132 -0.00015 -0.00278 -0.00293 2.11463 R21 2.12118 -0.00151 -0.00174 -0.00097 -0.00271 2.11848 R22 2.64717 -0.00327 -0.00239 -0.00210 -0.00448 2.64268 R23 2.30677 -0.00278 -0.00005 -0.00216 -0.00221 2.30456 R24 2.64716 -0.00327 -0.00239 -0.00210 -0.00448 2.64268 R25 2.30677 -0.00278 -0.00005 -0.00216 -0.00221 2.30456 A1 1.90968 0.00064 0.00157 0.00167 0.00327 1.91295 A2 1.91332 -0.00008 0.00037 -0.00049 -0.00015 1.91317 A3 1.97878 -0.00055 -0.00150 -0.00271 -0.00421 1.97456 A4 1.94165 0.00013 -0.00163 0.00407 0.00243 1.94408 A5 1.81800 -0.00047 -0.00020 -0.00064 -0.00085 1.81714 A6 1.90120 0.00033 0.00129 -0.00173 -0.00043 1.90077 A7 1.86359 -0.00016 -0.00632 0.00415 -0.00223 1.86136 A8 1.92583 0.00040 0.00598 -0.00639 -0.00039 1.92544 A9 1.89692 -0.00073 -0.00277 0.00222 -0.00061 1.89631 A10 1.96435 -0.00010 0.00191 -0.00050 0.00139 1.96574 A11 1.87974 -0.00004 0.00435 -0.00838 -0.00397 1.87576 A12 1.93078 0.00056 -0.00339 0.00879 0.00539 1.93617 A13 1.86359 -0.00016 -0.00633 0.00413 -0.00226 1.86133 A14 1.92585 0.00040 0.00597 -0.00640 -0.00039 1.92546 A15 1.89686 -0.00073 -0.00279 0.00226 -0.00058 1.89628 A16 1.96432 -0.00010 0.00191 -0.00048 0.00141 1.96573 A17 1.87980 -0.00004 0.00437 -0.00840 -0.00398 1.87583 A18 1.93079 0.00056 -0.00338 0.00877 0.00539 1.93618 A19 1.90965 0.00064 0.00157 0.00167 0.00327 1.91292 A20 1.94166 0.00013 -0.00162 0.00406 0.00242 1.94409 A21 1.81799 -0.00047 -0.00020 -0.00063 -0.00085 1.81715 A22 1.91335 -0.00008 0.00037 -0.00052 -0.00017 1.91318 A23 1.97877 -0.00056 -0.00149 -0.00270 -0.00420 1.97457 A24 1.90121 0.00033 0.00128 -0.00172 -0.00043 1.90077 A25 2.08108 0.00056 0.00010 0.00327 0.00385 2.08493 A26 1.99306 -0.00047 0.00013 -0.00005 0.00015 1.99321 A27 2.20902 -0.00009 -0.00109 -0.00342 -0.00403 2.20499 A28 1.99308 -0.00047 0.00013 -0.00007 0.00014 1.99322 A29 2.08106 0.00056 0.00009 0.00329 0.00386 2.08492 A30 2.20902 -0.00009 -0.00110 -0.00342 -0.00403 2.20498 A31 1.90488 -0.00027 -0.00050 -0.00159 -0.00210 1.90279 A32 1.90927 -0.00037 -0.00055 -0.00154 -0.00209 1.90718 A33 1.91810 0.00069 0.00256 0.00053 0.00310 1.92120 A34 1.87338 0.00044 0.00100 0.00202 0.00302 1.87640 A35 1.92928 -0.00004 -0.00134 -0.00071 -0.00203 1.92725 A36 1.92824 -0.00046 -0.00122 0.00126 0.00002 1.92826 A37 1.91810 0.00069 0.00256 0.00052 0.00309 1.92119 A38 1.90481 -0.00027 -0.00051 -0.00156 -0.00207 1.90274 A39 1.90932 -0.00037 -0.00054 -0.00156 -0.00211 1.90722 A40 1.92926 -0.00004 -0.00134 -0.00070 -0.00202 1.92724 A41 1.92826 -0.00046 -0.00122 0.00125 0.00001 1.92828 A42 1.87340 0.00044 0.00100 0.00202 0.00302 1.87641 A43 1.93607 0.00090 0.00170 0.00013 0.00182 1.93789 A44 2.32542 0.00000 -0.00044 0.00059 0.00015 2.32556 A45 2.02160 -0.00091 -0.00127 -0.00085 -0.00213 2.01947 A46 1.93607 0.00090 0.00170 0.00013 0.00182 1.93789 A47 2.32540 0.00001 -0.00043 0.00060 0.00016 2.32556 A48 2.02161 -0.00091 -0.00127 -0.00085 -0.00213 2.01947 A49 1.91641 -0.00088 -0.00299 0.00088 -0.00210 1.91431 D1 -0.97622 -0.00029 -0.00285 0.00354 0.00073 -0.97550 D2 -3.11618 -0.00031 -0.00466 0.00532 0.00067 -3.11551 D3 1.04704 -0.00078 -0.00237 -0.00297 -0.00537 1.04167 D4 1.15748 0.00022 -0.00362 0.00934 0.00576 1.16325 D5 -0.98247 0.00020 -0.00543 0.01113 0.00570 -0.97677 D6 -3.10244 -0.00027 -0.00314 0.00283 -0.00033 -3.10277 D7 -2.99706 0.00021 -0.00272 0.00488 0.00220 -2.99486 D8 1.14617 0.00018 -0.00453 0.00667 0.00214 1.14831 D9 -0.97380 -0.00028 -0.00224 -0.00163 -0.00389 -0.97769 D10 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D11 2.11661 0.00041 0.00047 0.00312 0.00360 2.12021 D12 -2.12100 0.00059 0.00108 0.00271 0.00379 -2.11721 D13 -2.11673 -0.00041 -0.00045 -0.00311 -0.00357 -2.12030 D14 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00005 D15 2.04552 0.00018 0.00062 -0.00043 0.00019 2.04571 D16 2.12088 -0.00059 -0.00107 -0.00268 -0.00375 2.11714 D17 -2.04562 -0.00018 -0.00061 0.00042 -0.00018 -2.04579 D18 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D19 2.08694 0.00022 0.00093 0.00384 0.00479 2.09173 D20 -1.07134 0.00009 0.00063 -0.00578 -0.00513 -1.07647 D21 0.01252 0.00004 -0.00006 0.00366 0.00360 0.01612 D22 3.13744 -0.00009 -0.00035 -0.00596 -0.00632 3.13111 D23 -2.06087 -0.00002 0.00132 0.00011 0.00144 -2.05943 D24 1.06405 -0.00015 0.00103 -0.00951 -0.00848 1.05556 D25 -2.12039 -0.00049 0.02622 -0.03220 -0.00601 -2.12640 D26 1.02858 -0.00040 0.00234 -0.00506 -0.00271 1.02587 D27 -0.00473 -0.00016 0.03052 -0.03765 -0.00714 -0.01187 D28 -3.13895 -0.00007 0.00664 -0.01051 -0.00384 3.14040 D29 2.12808 0.00045 0.03053 -0.03272 -0.00222 2.12586 D30 -1.00614 0.00054 0.00665 -0.00558 0.00108 -1.00506 D31 -1.05211 0.00075 0.00176 0.00362 0.00541 -1.04669 D32 3.11279 0.00054 0.00213 0.00515 0.00729 3.12008 D33 1.06783 0.00037 0.00153 0.00450 0.00604 1.07387 D34 0.96071 0.00017 -0.00483 0.00523 0.00042 0.96113 D35 -1.15758 -0.00004 -0.00446 0.00676 0.00229 -1.15528 D36 3.08065 -0.00021 -0.00506 0.00611 0.00105 3.08170 D37 3.11415 0.00037 -0.00174 0.00460 0.00290 3.11705 D38 0.99586 0.00016 -0.00137 0.00613 0.00478 1.00064 D39 -1.04910 0.00000 -0.00197 0.00549 0.00353 -1.04557 D40 0.97631 0.00029 0.00284 -0.00354 -0.00074 0.97557 D41 -1.15741 -0.00023 0.00360 -0.00932 -0.00576 -1.16317 D42 2.99711 -0.00021 0.00271 -0.00486 -0.00219 2.99492 D43 3.11624 0.00031 0.00464 -0.00532 -0.00068 3.11556 D44 0.98252 -0.00020 0.00540 -0.01110 -0.00570 0.97681 D45 -1.14614 -0.00018 0.00451 -0.00664 -0.00214 -1.14828 D46 -1.04700 0.00078 0.00235 0.00298 0.00536 -1.04164 D47 3.10246 0.00027 0.00311 -0.00280 0.00034 3.10280 D48 0.97380 0.00029 0.00222 0.00166 0.00390 0.97771 D49 -1.02848 0.00040 -0.00236 0.00492 0.00255 -1.02593 D50 2.12035 0.00049 -0.02619 0.03225 0.00609 2.12644 D51 3.13904 0.00007 -0.00666 0.01038 0.00370 -3.14045 D52 0.00469 0.00016 -0.03049 0.03772 0.00724 0.01192 D53 1.00619 -0.00054 -0.00669 0.00548 -0.00122 1.00497 D54 -2.12816 -0.00045 -0.03052 0.03281 0.00232 -2.12584 D55 -3.11240 -0.00054 -0.00207 -0.00536 -0.00745 -3.11984 D56 -1.06745 -0.00037 -0.00147 -0.00473 -0.00620 -1.07365 D57 1.05243 -0.00075 -0.00171 -0.00381 -0.00555 1.04688 D58 1.15797 0.00004 0.00452 -0.00696 -0.00243 1.15554 D59 -3.08027 0.00021 0.00512 -0.00632 -0.00119 -3.08146 D60 -0.96040 -0.00017 0.00488 -0.00540 -0.00054 -0.96093 D61 -0.99547 -0.00017 0.00142 -0.00634 -0.00493 -1.00040 D62 1.04948 0.00000 0.00202 -0.00570 -0.00369 1.04578 D63 -3.11384 -0.00038 0.00178 -0.00478 -0.00304 -3.11687 D64 -0.01245 -0.00003 0.00005 -0.00367 -0.00361 -0.01606 D65 -3.13733 0.00009 0.00033 0.00596 0.00630 -3.13103 D66 -2.08681 -0.00022 -0.00093 -0.00387 -0.00482 -2.09164 D67 1.07149 -0.00009 -0.00066 0.00576 0.00508 1.07657 D68 2.06096 0.00002 -0.00133 -0.00011 -0.00145 2.05951 D69 -1.06393 0.00015 -0.00106 0.00951 0.00845 -1.05547 D70 -0.00009 0.00000 0.00002 0.00009 0.00011 0.00003 D71 3.13364 -0.00009 0.02584 -0.02957 -0.00367 3.12997 D72 -3.13367 0.00009 -0.02585 0.02955 0.00364 -3.13003 D73 0.00006 0.00000 -0.00003 -0.00011 -0.00014 -0.00009 D74 -0.00022 0.00000 -0.00003 0.00013 0.00010 -0.00013 D75 2.10336 0.00009 0.00013 -0.00193 -0.00178 2.10158 D76 -2.10879 0.00031 -0.00024 0.00093 0.00070 -2.10809 D77 -2.10391 -0.00008 -0.00021 0.00223 0.00200 -2.10191 D78 -0.00033 0.00000 -0.00004 0.00017 0.00013 -0.00020 D79 2.07071 0.00023 -0.00041 0.00302 0.00260 2.07331 D80 2.10826 -0.00031 0.00016 -0.00063 -0.00048 2.10779 D81 -2.07134 -0.00023 0.00032 -0.00268 -0.00235 -2.07370 D82 -0.00030 0.00000 -0.00005 0.00017 0.00013 -0.00018 D83 -0.02107 -0.00005 0.00014 -0.00619 -0.00604 -0.02711 D84 3.13402 0.00005 0.00037 0.00158 0.00197 3.13599 D85 0.02104 0.00005 -0.00014 0.00619 0.00604 0.02708 D86 -3.13408 -0.00005 -0.00035 -0.00158 -0.00195 -3.13603 Item Value Threshold Converged? Maximum Force 0.006925 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.018629 0.001800 NO RMS Displacement 0.005599 0.001200 NO Predicted change in Energy=-3.888607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247175 -0.774979 -0.823175 2 6 0 1.003396 -1.290096 -0.096131 3 6 0 1.003248 1.290242 -0.096118 4 6 0 -0.247256 0.775003 -0.823206 5 1 0 -0.271008 -1.183872 -1.866885 6 1 0 -0.271082 1.183861 -1.866927 7 6 0 2.189184 -0.672972 -0.787824 8 1 0 2.955449 -1.321068 -1.222983 9 6 0 2.189091 0.673261 -0.787832 10 1 0 2.955306 1.321454 -1.222935 11 1 0 1.029139 2.408274 -0.112638 12 1 0 1.029385 -2.408126 -0.112669 13 6 0 0.984879 0.763297 1.345494 14 1 0 1.882243 1.153892 1.888043 15 1 0 0.075721 1.155436 1.871254 16 6 0 0.985074 -0.763178 1.345491 17 1 0 1.882656 -1.153534 1.887860 18 1 0 0.076121 -1.155569 1.871403 19 6 0 -1.534128 -1.143348 -0.123761 20 6 0 -1.534270 1.143270 -0.123853 21 8 0 -2.251550 -0.000068 0.242124 22 8 0 -2.060140 -2.208593 0.151555 23 8 0 -2.060429 2.208475 0.151338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535535 0.000000 3 C 2.521370 2.580337 0.000000 4 C 1.549982 2.521389 1.535541 0.000000 5 H 1.121201 2.184253 3.298573 2.219690 0.000000 6 H 2.219694 3.298556 2.184261 1.121198 2.367733 7 C 2.438751 1.505117 2.395644 2.834453 2.734582 8 H 3.273356 2.254166 3.449616 3.848461 3.292940 9 C 2.834438 2.395640 1.505110 2.438726 3.265790 10 H 3.848471 3.449614 2.254157 3.273346 4.135267 11 H 3.502419 3.698496 1.118454 2.191270 4.203722 12 H 2.191254 1.118454 3.698497 3.502426 2.503417 13 C 2.930423 2.508993 1.535010 2.494305 3.960821 14 H 3.950401 3.268393 2.174424 3.468313 4.919463 15 H 3.330273 3.272890 2.179228 2.740285 4.423378 16 C 2.494331 1.535008 2.509004 2.930509 3.474778 17 H 3.468314 2.174389 3.268267 3.950400 4.328661 18 H 2.740460 2.179249 3.273025 3.330556 3.754478 19 C 1.510338 2.541914 3.515878 2.413573 2.153044 20 C 2.413575 3.515933 2.541922 1.510338 3.170108 21 O 2.398514 3.517565 3.517530 2.398512 3.125998 22 O 2.508424 3.207840 4.656987 3.624715 2.885334 23 O 3.624716 4.657066 3.207882 2.508421 4.333968 6 7 8 9 10 6 H 0.000000 7 C 3.265762 0.000000 8 H 4.135194 1.093870 0.000000 9 C 2.734522 1.346233 2.180369 0.000000 10 H 3.292908 2.180367 2.642522 1.093872 0.000000 11 H 2.503457 3.360901 4.341834 2.193546 2.474683 12 H 4.203689 2.193565 2.474715 3.360908 4.341846 13 C 3.474761 2.839765 3.850298 2.451390 3.284958 14 H 4.328684 3.254522 4.117728 2.735958 3.295106 15 H 3.754342 3.857526 4.899001 3.430680 4.230081 16 C 3.960873 2.451337 3.284916 2.839732 3.850236 17 H 4.919393 2.735724 3.294890 3.254291 4.117425 18 H 4.423640 3.430660 4.230029 3.857563 4.899008 19 C 3.170144 3.811205 4.625599 4.195642 5.238172 20 C 2.153044 4.195677 5.238189 3.811193 4.625584 21 O 3.126026 4.608006 5.568161 4.607979 5.568139 22 O 4.334021 4.614902 5.275717 5.219530 6.285313 23 O 2.885306 5.219577 6.285337 4.614904 5.275702 11 12 13 14 15 11 H 0.000000 12 H 4.816399 0.000000 13 C 2.198649 3.490865 0.000000 14 H 2.510773 4.173510 1.119011 0.000000 15 H 2.532674 4.188604 1.121056 1.806601 0.000000 16 C 3.490872 2.198646 1.526475 2.185048 2.187334 17 H 4.173363 2.510814 2.185041 2.307427 2.932002 18 H 4.188751 2.532618 2.187342 2.931887 2.311005 19 C 4.380009 2.858564 3.484164 4.582167 3.443270 20 C 2.858571 4.380053 2.940999 3.964896 2.563723 21 O 4.085203 4.085237 3.503516 4.596620 3.066830 22 O 5.561376 3.107217 4.419249 5.464804 4.340042 23 O 3.107255 5.561444 3.576095 4.435420 2.937710 16 17 18 19 20 16 C 0.000000 17 H 1.119016 0.000000 18 H 1.121049 1.806611 0.000000 19 C 2.941021 3.964989 2.563929 0.000000 20 C 3.484338 4.582323 3.443700 2.286618 0.000000 21 O 3.503640 4.596803 3.067212 1.398448 1.398446 22 O 3.576036 4.435488 2.937746 1.219523 3.404024 23 O 4.419481 5.465029 4.340537 3.404026 1.219523 21 22 23 21 O 0.000000 22 O 2.218654 0.000000 23 O 2.218655 4.417069 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 0.087780 0.774957 -0.825293 2 6 0 -1.122459 1.290131 -0.032963 3 6 0 -1.122340 -1.290206 -0.032817 4 6 0 0.087840 -0.775026 -0.825243 5 1 0 0.056219 1.183793 -1.868820 6 1 0 0.056264 -1.183940 -1.868735 7 6 0 -2.343276 0.672987 -0.660749 8 1 0 -3.131537 1.321070 -1.054684 9 6 0 -2.343199 -0.673246 -0.660687 10 1 0 -3.131423 -1.321451 -1.054498 11 1 0 -1.149085 -2.408239 -0.047878 12 1 0 -1.149276 2.408161 -0.048161 13 6 0 -1.027521 -0.763183 1.405763 14 1 0 -1.894846 -1.153736 1.995170 15 1 0 -0.091758 -1.155307 1.882578 16 6 0 -1.027698 0.763291 1.405685 17 1 0 -1.895242 1.153690 1.994883 18 1 0 -0.092123 1.155698 1.882621 19 6 0 1.410025 1.143345 -0.195150 20 6 0 1.410136 -1.143273 -0.195124 21 8 0 2.145833 0.000074 0.132227 22 8 0 1.949913 2.208597 0.051817 23 8 0 1.950139 -2.208471 0.051829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957999 0.9034556 0.6743464 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 475.3628655277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000229 0.000006 Ang= -0.03 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) = -0.159885694617 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9966 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 0.000318351 0.000334123 -0.000257875 2 6 0.000746374 0.000533299 -0.000144909 3 6 0.000740852 -0.000532715 -0.000146954 4 6 0.000320130 -0.000334742 -0.000255542 5 1 -0.000108007 0.000278839 0.000041202 6 1 -0.000107814 -0.000278451 0.000040011 7 6 -0.000220594 0.002474318 0.000084717 8 1 -0.000208662 0.000772884 0.000167259 9 6 -0.000208453 -0.002475350 0.000097949 10 1 -0.000210413 -0.000773335 0.000164257 11 1 0.000068700 -0.000209573 0.000079966 12 1 0.000070354 0.000209957 0.000079406 13 6 -0.000178672 -0.000465965 0.000092336 14 1 0.000143341 -0.000214153 0.000058895 15 1 0.000119046 -0.000304599 -0.000084940 16 6 -0.000174104 0.000467228 0.000091914 17 1 0.000139989 0.000214143 0.000061519 18 1 0.000116403 0.000304426 -0.000085567 19 6 -0.000347573 0.000763097 -0.000735571 20 6 -0.000347030 -0.000762558 -0.000737131 21 8 -0.000173275 -0.000000705 0.000575108 22 8 -0.000249474 -0.000715577 0.000406598 23 8 -0.000249471 0.000715405 0.000407353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475350 RMS 0.000557898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275891 RMS 0.000360551 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -3.56D-04 DEPred=-3.89D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 2.4000D+00 1.6488D-01 Trust test= 9.17D-01 RLast= 5.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00429 0.00682 0.00783 0.00813 Eigenvalues --- 0.01097 0.01218 0.01479 0.02093 0.02916 Eigenvalues --- 0.03186 0.03541 0.04239 0.04489 0.04551 Eigenvalues --- 0.05023 0.05136 0.05154 0.05193 0.05543 Eigenvalues --- 0.05642 0.06471 0.07651 0.07915 0.07937 Eigenvalues --- 0.07964 0.08317 0.08850 0.09692 0.10608 Eigenvalues --- 0.12073 0.15492 0.15722 0.16003 0.19106 Eigenvalues --- 0.21609 0.24650 0.24985 0.24989 0.25174 Eigenvalues --- 0.27054 0.27421 0.27521 0.29309 0.29793 Eigenvalues --- 0.29829 0.30704 0.31242 0.31390 0.31395 Eigenvalues --- 0.31407 0.31437 0.31439 0.31562 0.31571 Eigenvalues --- 0.31573 0.31773 0.40375 0.40695 0.44591 Eigenvalues --- 0.54056 0.95411 0.97624 RFO step: Lambda=-6.43265194D-05 EMin= 4.13783901D-03 Quartic linear search produced a step of -0.07891. Iteration 1 RMS(Cart)= 0.00272893 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90174 0.00039 0.00120 -0.00108 0.00012 2.90186 R2 2.92904 -0.00100 0.00022 -0.00225 -0.00204 2.92701 R3 2.11876 -0.00014 0.00010 -0.00062 -0.00052 2.11824 R4 2.85413 0.00056 0.00049 0.00044 0.00093 2.85505 R5 2.84426 -0.00047 0.00085 -0.00264 -0.00179 2.84247 R6 2.11357 -0.00021 -0.00003 -0.00046 -0.00049 2.11308 R7 2.90074 -0.00006 0.00089 -0.00174 -0.00085 2.89989 R8 2.90175 0.00039 0.00120 -0.00107 0.00013 2.90188 R9 2.84425 -0.00046 0.00085 -0.00263 -0.00178 2.84247 R10 2.11357 -0.00021 -0.00003 -0.00046 -0.00049 2.11308 R11 2.90075 -0.00006 0.00089 -0.00176 -0.00087 2.89988 R12 2.11876 -0.00014 0.00010 -0.00062 -0.00052 2.11824 R13 2.85413 0.00056 0.00049 0.00044 0.00093 2.85505 R14 2.06712 -0.00067 -0.00033 -0.00083 -0.00116 2.06595 R15 2.54401 -0.00328 -0.00103 -0.00601 -0.00704 2.53697 R16 2.06712 -0.00067 -0.00033 -0.00083 -0.00116 2.06596 R17 2.11462 0.00007 0.00023 -0.00031 -0.00008 2.11455 R18 2.11849 -0.00024 0.00021 -0.00123 -0.00101 2.11748 R19 2.88462 -0.00134 0.00034 -0.00365 -0.00331 2.88131 R20 2.11463 0.00007 0.00023 -0.00031 -0.00008 2.11455 R21 2.11848 -0.00024 0.00021 -0.00122 -0.00101 2.11747 R22 2.64268 0.00011 0.00035 -0.00072 -0.00037 2.64232 R23 2.30456 0.00082 0.00017 0.00032 0.00050 2.30506 R24 2.64268 0.00011 0.00035 -0.00072 -0.00036 2.64232 R25 2.30456 0.00082 0.00017 0.00032 0.00050 2.30506 A1 1.91295 -0.00025 -0.00026 -0.00034 -0.00059 1.91236 A2 1.91317 0.00013 0.00001 0.00115 0.00116 1.91433 A3 1.97456 0.00022 0.00033 0.00061 0.00094 1.97551 A4 1.94408 -0.00009 -0.00019 -0.00111 -0.00130 1.94278 A5 1.81714 0.00007 0.00007 -0.00022 -0.00015 1.81699 A6 1.90077 -0.00008 0.00003 -0.00021 -0.00018 1.90059 A7 1.86136 -0.00005 0.00018 0.00028 0.00045 1.86181 A8 1.92544 -0.00012 0.00003 0.00000 0.00003 1.92547 A9 1.89631 0.00033 0.00005 0.00042 0.00047 1.89678 A10 1.96574 0.00014 -0.00011 0.00009 -0.00002 1.96572 A11 1.87576 -0.00016 0.00031 -0.00105 -0.00073 1.87503 A12 1.93617 -0.00012 -0.00043 0.00026 -0.00017 1.93600 A13 1.86133 -0.00005 0.00018 0.00031 0.00049 1.86182 A14 1.92546 -0.00012 0.00003 -0.00001 0.00002 1.92548 A15 1.89628 0.00033 0.00005 0.00044 0.00049 1.89677 A16 1.96573 0.00014 -0.00011 0.00010 -0.00001 1.96572 A17 1.87583 -0.00016 0.00031 -0.00110 -0.00079 1.87504 A18 1.93618 -0.00012 -0.00043 0.00025 -0.00017 1.93600 A19 1.91292 -0.00025 -0.00026 -0.00031 -0.00057 1.91235 A20 1.94409 -0.00009 -0.00019 -0.00111 -0.00131 1.94278 A21 1.81715 0.00007 0.00007 -0.00023 -0.00016 1.81699 A22 1.91318 0.00013 0.00001 0.00114 0.00115 1.91433 A23 1.97457 0.00022 0.00033 0.00061 0.00094 1.97550 A24 1.90077 -0.00008 0.00003 -0.00021 -0.00018 1.90060 A25 2.08493 0.00033 -0.00030 0.00223 0.00193 2.08686 A26 1.99321 0.00029 -0.00001 0.00067 0.00065 1.99387 A27 2.20499 -0.00063 0.00032 -0.00290 -0.00258 2.20240 A28 1.99322 0.00029 -0.00001 0.00066 0.00065 1.99387 A29 2.08492 0.00033 -0.00030 0.00224 0.00193 2.08686 A30 2.20498 -0.00063 0.00032 -0.00290 -0.00258 2.20240 A31 1.90279 0.00015 0.00017 0.00063 0.00080 1.90358 A32 1.90718 0.00014 0.00017 0.00068 0.00085 1.90803 A33 1.92120 -0.00014 -0.00025 0.00001 -0.00023 1.92097 A34 1.87640 0.00006 -0.00024 0.00187 0.00163 1.87802 A35 1.92725 -0.00022 0.00016 -0.00190 -0.00174 1.92551 A36 1.92826 0.00002 0.00000 -0.00121 -0.00121 1.92705 A37 1.92119 -0.00014 -0.00024 0.00002 -0.00022 1.92097 A38 1.90274 0.00015 0.00016 0.00066 0.00083 1.90356 A39 1.90722 0.00014 0.00017 0.00066 0.00082 1.90804 A40 1.92724 -0.00022 0.00016 -0.00189 -0.00173 1.92550 A41 1.92828 0.00002 0.00000 -0.00123 -0.00123 1.92705 A42 1.87641 0.00006 -0.00024 0.00185 0.00161 1.87803 A43 1.93789 0.00009 -0.00014 0.00111 0.00091 1.93880 A44 2.32556 -0.00003 -0.00001 -0.00001 -0.00009 2.32547 A45 2.01947 -0.00006 0.00017 -0.00066 -0.00056 2.01891 A46 1.93789 0.00009 -0.00014 0.00111 0.00091 1.93880 A47 2.32556 -0.00003 -0.00001 -0.00001 -0.00009 2.32547 A48 2.01947 -0.00006 0.00017 -0.00067 -0.00056 2.01891 A49 1.91431 -0.00033 0.00017 -0.00139 -0.00121 1.91310 D1 -0.97550 0.00017 -0.00006 0.00079 0.00073 -0.97477 D2 -3.11551 0.00011 -0.00005 0.00051 0.00045 -3.11506 D3 1.04167 0.00012 0.00042 -0.00008 0.00034 1.04202 D4 1.16325 -0.00002 -0.00045 -0.00007 -0.00052 1.16273 D5 -0.97677 -0.00008 -0.00045 -0.00035 -0.00080 -0.97757 D6 -3.10277 -0.00007 0.00003 -0.00093 -0.00091 -3.10368 D7 -2.99486 0.00012 -0.00017 0.00091 0.00074 -2.99412 D8 1.14831 0.00005 -0.00017 0.00063 0.00046 1.14877 D9 -0.97769 0.00006 0.00031 0.00004 0.00035 -0.97734 D10 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D11 2.12021 -0.00007 -0.00028 0.00048 0.00020 2.12041 D12 -2.11721 -0.00017 -0.00030 -0.00044 -0.00073 -2.11795 D13 -2.12030 0.00007 0.00028 -0.00049 -0.00021 -2.12051 D14 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D15 2.04571 -0.00010 -0.00001 -0.00092 -0.00094 2.04478 D16 2.11714 0.00017 0.00030 0.00042 0.00071 2.11785 D17 -2.04579 0.00010 0.00001 0.00090 0.00092 -2.04487 D18 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D19 2.09173 -0.00023 -0.00038 -0.00771 -0.00809 2.08363 D20 -1.07647 0.00000 0.00040 0.01370 0.01411 -1.06236 D21 0.01612 -0.00009 -0.00028 -0.00749 -0.00778 0.00834 D22 3.13111 0.00014 0.00050 0.01393 0.01442 -3.13765 D23 -2.05943 0.00001 -0.00011 -0.00599 -0.00610 -2.06553 D24 1.05556 0.00024 0.00067 0.01543 0.01610 1.07166 D25 -2.12640 0.00012 0.00047 -0.00060 -0.00013 -2.12652 D26 1.02587 0.00018 0.00021 -0.00013 0.00008 1.02595 D27 -0.01187 0.00002 0.00056 -0.00036 0.00020 -0.01167 D28 3.14040 0.00008 0.00030 0.00011 0.00041 3.14080 D29 2.12586 -0.00016 0.00018 -0.00071 -0.00053 2.12532 D30 -1.00506 -0.00010 -0.00009 -0.00024 -0.00032 -1.00539 D31 -1.04669 -0.00019 -0.00043 -0.00016 -0.00059 -1.04728 D32 3.12008 0.00007 -0.00058 0.00173 0.00116 3.12124 D33 1.07387 -0.00016 -0.00048 -0.00125 -0.00172 1.07215 D34 0.96113 -0.00017 -0.00003 -0.00017 -0.00020 0.96092 D35 -1.15528 0.00009 -0.00018 0.00173 0.00155 -1.15374 D36 3.08170 -0.00014 -0.00008 -0.00125 -0.00134 3.08036 D37 3.11705 -0.00018 -0.00023 -0.00059 -0.00082 3.11623 D38 1.00064 0.00008 -0.00038 0.00130 0.00092 1.00156 D39 -1.04557 -0.00016 -0.00028 -0.00168 -0.00196 -1.04752 D40 0.97557 -0.00017 0.00006 -0.00081 -0.00075 0.97482 D41 -1.16317 0.00002 0.00045 0.00004 0.00050 -1.16267 D42 2.99492 -0.00012 0.00017 -0.00092 -0.00075 2.99417 D43 3.11556 -0.00011 0.00005 -0.00049 -0.00044 3.11512 D44 0.97681 0.00008 0.00045 0.00036 0.00081 0.97762 D45 -1.14828 -0.00005 0.00017 -0.00061 -0.00044 -1.14872 D46 -1.04164 -0.00012 -0.00042 0.00010 -0.00032 -1.04196 D47 3.10280 0.00007 -0.00003 0.00095 0.00092 3.10373 D48 0.97771 -0.00006 -0.00031 -0.00002 -0.00032 0.97738 D49 -1.02593 -0.00017 -0.00020 0.00029 0.00009 -1.02584 D50 2.12644 -0.00012 -0.00048 0.00044 -0.00004 2.12640 D51 -3.14045 -0.00008 -0.00029 0.00004 -0.00026 -3.14071 D52 0.01192 -0.00002 -0.00057 0.00019 -0.00038 0.01154 D53 1.00497 0.00010 0.00010 0.00042 0.00051 1.00548 D54 -2.12584 0.00016 -0.00018 0.00057 0.00039 -2.12546 D55 -3.11984 -0.00007 0.00059 -0.00186 -0.00127 -3.12112 D56 -1.07365 0.00016 0.00049 0.00113 0.00162 -1.07203 D57 1.04688 0.00019 0.00044 0.00008 0.00052 1.04739 D58 1.15554 -0.00009 0.00019 -0.00187 -0.00168 1.15386 D59 -3.08146 0.00014 0.00009 0.00112 0.00121 -3.08024 D60 -0.96093 0.00017 0.00004 0.00007 0.00011 -0.96082 D61 -1.00040 -0.00008 0.00039 -0.00142 -0.00104 -1.00144 D62 1.04578 0.00016 0.00029 0.00157 0.00186 1.04764 D63 -3.11687 0.00018 0.00024 0.00051 0.00075 -3.11612 D64 -0.01606 0.00009 0.00028 0.00751 0.00780 -0.00826 D65 -3.13103 -0.00014 -0.00050 -0.01395 -0.01445 3.13770 D66 -2.09164 0.00023 0.00038 0.00771 0.00809 -2.08354 D67 1.07657 0.00000 -0.00040 -0.01375 -0.01415 1.06242 D68 2.05951 -0.00001 0.00011 0.00600 0.00612 2.06562 D69 -1.05547 -0.00024 -0.00067 -0.01546 -0.01613 -1.07160 D70 0.00003 0.00000 -0.00001 -0.00010 -0.00011 -0.00008 D71 3.12997 -0.00005 0.00029 -0.00023 0.00006 3.13003 D72 -3.13003 0.00005 -0.00029 0.00037 0.00008 -3.12995 D73 -0.00009 0.00000 0.00001 0.00024 0.00025 0.00016 D74 -0.00013 0.00000 -0.00001 0.00005 0.00004 -0.00009 D75 2.10158 -0.00004 0.00014 -0.00032 -0.00018 2.10139 D76 -2.10809 -0.00009 -0.00006 0.00001 -0.00005 -2.10814 D77 -2.10191 0.00004 -0.00016 0.00048 0.00032 -2.10159 D78 -0.00020 0.00000 -0.00001 0.00010 0.00009 -0.00011 D79 2.07331 -0.00005 -0.00021 0.00044 0.00023 2.07354 D80 2.10779 0.00009 0.00004 0.00012 0.00016 2.10795 D81 -2.07370 0.00005 0.00019 -0.00025 -0.00006 -2.07376 D82 -0.00018 0.00000 -0.00001 0.00008 0.00007 -0.00010 D83 -0.02711 0.00015 0.00048 0.01265 0.01313 -0.01398 D84 3.13599 -0.00003 -0.00016 -0.00466 -0.00482 3.13117 D85 0.02708 -0.00015 -0.00048 -0.01266 -0.01313 0.01395 D86 -3.13603 0.00003 0.00015 0.00469 0.00485 -3.13118 Item Value Threshold Converged? Maximum Force 0.003276 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.013151 0.001800 NO RMS Displacement 0.002730 0.001200 NO Predicted change in Energy=-3.514276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247325 -0.774450 -0.825132 2 6 0 1.003006 -1.288735 -0.096947 3 6 0 1.002850 1.288886 -0.096922 4 6 0 -0.247401 0.774455 -0.825160 5 1 0 -0.270578 -1.181881 -1.869129 6 1 0 -0.270639 1.181852 -1.869170 7 6 0 2.188637 -0.671099 -0.786392 8 1 0 2.956566 -1.316552 -1.221000 9 6 0 2.188584 0.671406 -0.786326 10 1 0 2.956392 1.316961 -1.220998 11 1 0 1.029559 2.406637 -0.113478 12 1 0 1.029842 -2.406483 -0.113523 13 6 0 0.983520 0.762428 1.344367 14 1 0 1.881230 1.151162 1.887595 15 1 0 0.074109 1.153125 1.869622 16 6 0 0.983684 -0.762297 1.344356 17 1 0 1.881542 -1.150842 1.887482 18 1 0 0.074415 -1.153197 1.869698 19 6 0 -1.535785 -1.142712 -0.127381 20 6 0 -1.535930 1.142614 -0.127483 21 8 0 -2.249600 -0.000077 0.246743 22 8 0 -2.056270 -2.208188 0.158506 23 8 0 -2.056554 2.208051 0.158297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535601 0.000000 3 C 2.520037 2.577621 0.000000 4 C 1.548905 2.520033 1.535610 0.000000 5 H 1.120925 2.184963 3.296518 2.217580 0.000000 6 H 2.217583 3.296474 2.184970 1.120923 2.363733 7 C 2.438461 1.504171 2.392280 2.832916 2.735134 8 H 3.273454 2.254033 3.445122 3.846349 3.294338 9 C 2.832959 2.392278 1.504169 2.438473 3.264140 10 H 3.846364 3.445121 2.254032 3.273421 4.132508 11 H 3.500885 3.695505 1.118192 2.191149 4.201206 12 H 2.191135 1.118192 3.695505 3.500878 2.504575 13 C 2.929794 2.506997 1.534550 2.494425 3.959754 14 H 3.949382 3.265392 2.174586 3.468720 4.917961 15 H 3.328748 3.270004 2.179057 2.740184 4.421462 16 C 2.494436 1.534556 2.506991 2.929843 3.475012 17 H 3.468720 2.174580 3.265307 3.949379 4.329517 18 H 2.740269 2.179069 3.270069 3.328914 3.754820 19 C 1.510828 2.543169 3.515433 2.412957 2.153131 20 C 2.412955 3.515478 2.543174 1.510828 3.168237 21 O 2.399516 3.515424 3.515390 2.399517 3.128915 22 O 2.509069 3.204656 4.653277 3.624330 2.890209 23 O 3.624328 4.653339 3.204677 2.509067 4.334952 6 7 8 9 10 6 H 0.000000 7 C 3.264027 0.000000 8 H 4.132432 1.093256 0.000000 9 C 2.735120 1.342505 2.175021 0.000000 10 H 3.294254 2.175020 2.633513 1.093256 0.000000 11 H 2.504609 3.356894 4.336139 2.192508 2.475213 12 H 4.201153 2.192513 2.475221 3.356895 4.336142 13 C 3.475003 2.836801 3.846579 2.449554 3.283417 14 H 4.329522 3.250437 4.112094 2.733951 3.293450 15 H 3.754763 3.854016 4.894876 3.428866 4.229223 16 C 3.959771 2.449554 3.283369 2.836740 3.846548 17 H 4.917904 2.733874 3.293296 3.250249 4.111934 18 H 4.421611 3.428873 4.229171 3.854004 4.894882 19 C 3.168284 3.811566 4.626817 4.194777 5.236950 20 C 2.153131 4.194773 5.236965 3.811577 4.626784 21 O 3.128951 4.606039 5.567005 4.606040 5.566975 22 O 4.335010 4.612452 5.275090 5.215703 6.281440 23 O 2.890191 5.215706 6.281453 4.612460 5.275047 11 12 13 14 15 11 H 0.000000 12 H 4.813120 0.000000 13 C 2.197921 3.488492 0.000000 14 H 2.511146 4.169672 1.118970 0.000000 15 H 2.533153 4.185343 1.120521 1.807212 0.000000 16 C 3.488485 2.197928 1.524725 2.182206 2.184508 17 H 4.169577 2.511184 2.182205 2.302004 2.928378 18 H 4.185416 2.533127 2.184505 2.928305 2.306322 19 C 4.379390 2.860026 3.484608 4.582355 3.442477 20 C 2.860014 4.379437 2.942535 3.967064 2.565300 21 O 4.083493 4.083543 3.498465 4.591460 3.059940 22 O 5.558140 3.104418 4.412612 5.457004 4.331842 23 O 3.104414 5.558205 3.569122 4.428728 2.929373 16 17 18 19 20 16 C 0.000000 17 H 1.118973 0.000000 18 H 1.120517 1.807216 0.000000 19 C 2.942524 3.967097 2.565381 0.000000 20 C 3.484746 4.582482 3.442774 2.285326 0.000000 21 O 3.498552 4.591582 3.060182 1.398255 1.398254 22 O 3.569056 4.428736 2.929335 1.219785 3.403001 23 O 4.412794 5.457182 4.332194 3.403002 1.219785 21 22 23 21 O 0.000000 22 O 2.218314 0.000000 23 O 2.218314 4.416239 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 0.087003 0.774429 -0.828113 2 6 0 -1.121889 1.288787 -0.033074 3 6 0 -1.121805 -1.288834 -0.032934 4 6 0 0.087033 -0.774476 -0.828071 5 1 0 0.053492 1.181812 -1.871851 6 1 0 0.053484 -1.181921 -1.871782 7 6 0 -2.343257 0.671155 -0.657032 8 1 0 -3.133653 1.316612 -1.049292 9 6 0 -2.343238 -0.671350 -0.656905 10 1 0 -3.133553 -1.316901 -1.049173 11 1 0 -1.149405 -2.406585 -0.047961 12 1 0 -1.149555 2.406534 -0.048221 13 6 0 -1.024155 -0.762310 1.405148 14 1 0 -1.891025 -1.150991 1.996383 15 1 0 -0.087551 -1.153011 1.880220 16 6 0 -1.024277 0.762415 1.405073 17 1 0 -1.891278 1.151013 1.996177 18 1 0 -0.087788 1.153311 1.880202 19 6 0 1.411491 1.142685 -0.201439 20 6 0 1.411566 -1.142642 -0.201439 21 8 0 2.144553 0.000045 0.133392 22 8 0 1.946775 2.208158 0.055686 23 8 0 1.946922 -2.208081 0.055674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969322 0.9043694 0.6752033 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 475.5071514952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000339 0.000008 Ang= -0.04 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) = -0.159888264896 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9966 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 -0.000444811 -0.000118139 -0.000701984 2 6 0.000019099 -0.000589520 0.000049394 3 6 0.000017708 0.000589874 0.000049521 4 6 -0.000442212 0.000119308 -0.000701581 5 1 0.000022054 0.000041404 -0.000091602 6 1 0.000022414 -0.000041372 -0.000092033 7 6 0.000276258 -0.002132966 -0.000367039 8 1 0.000072350 0.000092077 0.000011291 9 6 0.000264951 0.002132931 -0.000389164 10 1 0.000075359 -0.000092306 0.000017348 11 1 0.000018234 0.000018194 0.000062926 12 1 0.000019252 -0.000018146 0.000063684 13 6 -0.000087831 0.000355075 0.000358462 14 1 0.000125310 0.000103323 0.000084325 15 1 -0.000107331 0.000074287 0.000085036 16 6 -0.000085114 -0.000356229 0.000355063 17 1 0.000123580 -0.000103064 0.000084424 18 1 -0.000108819 -0.000075319 0.000084750 19 6 0.000682091 -0.000136627 0.001313990 20 6 0.000684297 0.000137612 0.001317292 21 8 -0.000495375 -0.000000251 -0.000744291 22 8 -0.000325428 -0.000330316 -0.000424529 23 8 -0.000326035 0.000330170 -0.000425285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132966 RMS 0.000515836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964335 RMS 0.000232247 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.57D-06 DEPred=-3.51D-05 R= 7.31D-02 Trust test= 7.31D-02 RLast= 4.72D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00414 0.00429 0.00682 0.00812 0.01039 Eigenvalues --- 0.01095 0.01446 0.01696 0.02094 0.02938 Eigenvalues --- 0.03185 0.03541 0.04240 0.04492 0.04527 Eigenvalues --- 0.05025 0.05141 0.05156 0.05194 0.05442 Eigenvalues --- 0.05641 0.06460 0.07645 0.07819 0.07909 Eigenvalues --- 0.07932 0.08318 0.08832 0.09781 0.10605 Eigenvalues --- 0.12020 0.14321 0.15723 0.16003 0.19107 Eigenvalues --- 0.21738 0.24682 0.25000 0.25036 0.25167 Eigenvalues --- 0.27049 0.27415 0.27517 0.29372 0.29793 Eigenvalues --- 0.29875 0.30642 0.31356 0.31390 0.31395 Eigenvalues --- 0.31407 0.31439 0.31488 0.31554 0.31571 Eigenvalues --- 0.31573 0.32109 0.40333 0.44590 0.48863 Eigenvalues --- 0.53280 0.95411 0.97789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.55900270D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51868 0.48132 Iteration 1 RMS(Cart)= 0.00281539 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90186 0.00051 -0.00006 0.00067 0.00061 2.90247 R2 2.92701 0.00059 0.00098 -0.00104 -0.00006 2.92695 R3 2.11824 0.00007 0.00025 -0.00028 -0.00003 2.11822 R4 2.85505 0.00018 -0.00045 0.00092 0.00048 2.85553 R5 2.84247 0.00041 0.00086 -0.00089 -0.00003 2.84244 R6 2.11308 0.00002 0.00024 -0.00037 -0.00013 2.11295 R7 2.89989 0.00060 0.00041 0.00013 0.00054 2.90043 R8 2.90188 0.00050 -0.00006 0.00066 0.00060 2.90248 R9 2.84247 0.00041 0.00086 -0.00088 -0.00003 2.84244 R10 2.11308 0.00002 0.00024 -0.00037 -0.00013 2.11295 R11 2.89988 0.00061 0.00042 0.00013 0.00055 2.90043 R12 2.11824 0.00007 0.00025 -0.00027 -0.00002 2.11821 R13 2.85505 0.00018 -0.00045 0.00092 0.00048 2.85553 R14 2.06595 -0.00001 0.00056 -0.00097 -0.00041 2.06555 R15 2.53697 0.00196 0.00339 -0.00217 0.00122 2.53818 R16 2.06596 -0.00001 0.00056 -0.00097 -0.00041 2.06555 R17 2.11455 0.00018 0.00004 0.00018 0.00022 2.11477 R18 2.11748 0.00015 0.00049 -0.00049 0.00000 2.11747 R19 2.88131 0.00086 0.00159 -0.00153 0.00006 2.88137 R20 2.11455 0.00018 0.00004 0.00018 0.00022 2.11477 R21 2.11747 0.00015 0.00048 -0.00049 0.00000 2.11747 R22 2.64232 0.00028 0.00018 0.00010 0.00027 2.64259 R23 2.30506 0.00033 -0.00024 0.00053 0.00030 2.30535 R24 2.64232 0.00028 0.00017 0.00010 0.00027 2.64259 R25 2.30506 0.00033 -0.00024 0.00053 0.00030 2.30535 A1 1.91236 0.00011 0.00029 -0.00023 0.00005 1.91241 A2 1.91433 0.00002 -0.00056 0.00101 0.00046 1.91479 A3 1.97551 -0.00013 -0.00045 0.00066 0.00021 1.97571 A4 1.94278 -0.00005 0.00063 -0.00157 -0.00094 1.94183 A5 1.81699 0.00000 0.00007 -0.00003 0.00005 1.81704 A6 1.90059 0.00003 0.00009 0.00003 0.00012 1.90071 A7 1.86181 -0.00003 -0.00022 -0.00003 -0.00024 1.86157 A8 1.92547 0.00010 -0.00001 0.00028 0.00026 1.92573 A9 1.89678 -0.00015 -0.00022 0.00041 0.00018 1.89696 A10 1.96572 -0.00009 0.00001 -0.00009 -0.00008 1.96564 A11 1.87503 0.00014 0.00035 -0.00025 0.00010 1.87513 A12 1.93600 0.00001 0.00008 -0.00030 -0.00022 1.93579 A13 1.86182 -0.00003 -0.00023 -0.00003 -0.00026 1.86156 A14 1.92548 0.00010 -0.00001 0.00027 0.00026 1.92574 A15 1.89677 -0.00015 -0.00024 0.00042 0.00019 1.89695 A16 1.96572 -0.00009 0.00000 -0.00008 -0.00007 1.96564 A17 1.87504 0.00014 0.00038 -0.00027 0.00011 1.87515 A18 1.93600 0.00001 0.00008 -0.00030 -0.00022 1.93579 A19 1.91235 0.00012 0.00027 -0.00023 0.00005 1.91240 A20 1.94278 -0.00005 0.00063 -0.00157 -0.00094 1.94184 A21 1.81699 0.00000 0.00008 -0.00002 0.00005 1.81704 A22 1.91433 0.00002 -0.00055 0.00100 0.00045 1.91478 A23 1.97550 -0.00013 -0.00045 0.00066 0.00021 1.97571 A24 1.90060 0.00003 0.00009 0.00004 0.00012 1.90072 A25 2.08686 0.00018 -0.00093 0.00199 0.00107 2.08792 A26 1.99387 -0.00014 -0.00031 0.00021 -0.00011 1.99376 A27 2.20240 -0.00004 0.00124 -0.00221 -0.00097 2.20144 A28 1.99387 -0.00014 -0.00031 0.00020 -0.00011 1.99376 A29 2.08686 0.00018 -0.00093 0.00200 0.00107 2.08792 A30 2.20240 -0.00004 0.00124 -0.00221 -0.00097 2.20143 A31 1.90358 -0.00004 -0.00038 0.00051 0.00013 1.90371 A32 1.90803 -0.00001 -0.00041 0.00062 0.00022 1.90824 A33 1.92097 0.00005 0.00011 -0.00007 0.00004 1.92101 A34 1.87802 -0.00001 -0.00078 0.00105 0.00026 1.87829 A35 1.92551 0.00005 0.00084 -0.00115 -0.00031 1.92520 A36 1.92705 -0.00004 0.00058 -0.00091 -0.00032 1.92673 A37 1.92097 0.00005 0.00011 -0.00008 0.00003 1.92100 A38 1.90356 -0.00004 -0.00040 0.00053 0.00014 1.90370 A39 1.90804 -0.00001 -0.00040 0.00061 0.00021 1.90825 A40 1.92550 0.00005 0.00083 -0.00114 -0.00031 1.92520 A41 1.92705 -0.00004 0.00059 -0.00091 -0.00032 1.92673 A42 1.87803 -0.00001 -0.00078 0.00104 0.00026 1.87829 A43 1.93880 -0.00009 -0.00044 0.00027 -0.00019 1.93861 A44 2.32547 -0.00006 0.00004 -0.00019 -0.00017 2.32530 A45 2.01891 0.00014 0.00027 -0.00012 0.00012 2.01902 A46 1.93880 -0.00009 -0.00044 0.00027 -0.00019 1.93861 A47 2.32547 -0.00006 0.00004 -0.00018 -0.00017 2.32530 A48 2.01891 0.00014 0.00027 -0.00012 0.00012 2.01902 A49 1.91310 0.00016 0.00058 -0.00058 0.00001 1.91311 D1 -0.97477 -0.00012 -0.00035 0.00007 -0.00028 -0.97505 D2 -3.11506 -0.00006 -0.00022 0.00003 -0.00019 -3.11524 D3 1.04202 -0.00004 -0.00017 -0.00004 -0.00020 1.04181 D4 1.16273 -0.00009 0.00025 -0.00137 -0.00112 1.16160 D5 -0.97757 -0.00003 0.00038 -0.00141 -0.00103 -0.97860 D6 -3.10368 -0.00002 0.00044 -0.00148 -0.00105 -3.10472 D7 -2.99412 -0.00012 -0.00035 -0.00014 -0.00050 -2.99462 D8 1.14877 -0.00006 -0.00022 -0.00018 -0.00040 1.14837 D9 -0.97734 -0.00005 -0.00017 -0.00025 -0.00042 -0.97776 D10 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D11 2.12041 0.00007 -0.00009 0.00011 0.00002 2.12043 D12 -2.11795 0.00009 0.00035 -0.00062 -0.00026 -2.11821 D13 -2.12051 -0.00007 0.00010 -0.00005 0.00005 -2.12047 D14 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D15 2.04478 0.00002 0.00045 -0.00070 -0.00025 2.04452 D16 2.11785 -0.00009 -0.00034 0.00068 0.00033 2.11818 D17 -2.04487 -0.00002 -0.00044 0.00076 0.00032 -2.04456 D18 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00001 D19 2.08363 0.00026 0.00390 0.00344 0.00734 2.09097 D20 -1.06236 -0.00024 -0.00679 -0.00750 -0.01429 -1.07665 D21 0.00834 0.00018 0.00374 0.00339 0.00714 0.01548 D22 -3.13765 -0.00031 -0.00694 -0.00755 -0.01449 3.13104 D23 -2.06553 0.00022 0.00294 0.00521 0.00815 -2.05739 D24 1.07166 -0.00027 -0.00775 -0.00573 -0.01348 1.05818 D25 -2.12652 -0.00007 0.00006 -0.00082 -0.00076 -2.12729 D26 1.02595 -0.00004 -0.00004 0.00016 0.00012 1.02607 D27 -0.01167 -0.00002 -0.00010 -0.00055 -0.00065 -0.01232 D28 3.14080 0.00002 -0.00020 0.00043 0.00023 3.14104 D29 2.12532 0.00004 0.00026 -0.00116 -0.00090 2.12442 D30 -1.00539 0.00008 0.00016 -0.00018 -0.00002 -1.00541 D31 -1.04728 0.00008 0.00028 -0.00012 0.00016 -1.04712 D32 3.12124 0.00001 -0.00056 0.00100 0.00044 3.12168 D33 1.07215 0.00005 0.00083 -0.00090 -0.00008 1.07208 D34 0.96092 0.00005 0.00010 -0.00008 0.00002 0.96095 D35 -1.15374 -0.00002 -0.00074 0.00104 0.00030 -1.15344 D36 3.08036 0.00002 0.00064 -0.00086 -0.00022 3.08014 D37 3.11623 0.00004 0.00040 -0.00054 -0.00014 3.11608 D38 1.00156 -0.00002 -0.00045 0.00058 0.00013 1.00169 D39 -1.04752 0.00002 0.00094 -0.00133 -0.00038 -1.04791 D40 0.97482 0.00012 0.00036 -0.00011 0.00025 0.97507 D41 -1.16267 0.00009 -0.00024 0.00134 0.00110 -1.16157 D42 2.99417 0.00013 0.00036 0.00011 0.00047 2.99464 D43 3.11512 0.00006 0.00021 -0.00006 0.00015 3.11527 D44 0.97762 0.00003 -0.00039 0.00139 0.00100 0.97862 D45 -1.14872 0.00006 0.00021 0.00016 0.00037 -1.14835 D46 -1.04196 0.00004 0.00016 0.00001 0.00017 -1.04180 D47 3.10373 0.00002 -0.00044 0.00146 0.00102 3.10474 D48 0.97738 0.00005 0.00016 0.00023 0.00039 0.97777 D49 -1.02584 0.00003 -0.00004 -0.00021 -0.00025 -1.02610 D50 2.12640 0.00007 0.00002 0.00089 0.00091 2.12731 D51 -3.14071 -0.00002 0.00012 -0.00048 -0.00035 -3.14106 D52 0.01154 0.00002 0.00018 0.00063 0.00081 0.01235 D53 1.00548 -0.00008 -0.00025 0.00014 -0.00011 1.00537 D54 -2.12546 -0.00004 -0.00019 0.00124 0.00105 -2.12440 D55 -3.12112 -0.00001 0.00061 -0.00112 -0.00050 -3.12162 D56 -1.07203 -0.00005 -0.00078 0.00079 0.00001 -1.07202 D57 1.04739 -0.00008 -0.00025 0.00002 -0.00023 1.04717 D58 1.15386 0.00002 0.00081 -0.00116 -0.00035 1.15351 D59 -3.08024 -0.00002 -0.00058 0.00075 0.00017 -3.08008 D60 -0.96082 -0.00005 -0.00005 -0.00002 -0.00007 -0.96089 D61 -1.00144 0.00002 0.00050 -0.00069 -0.00019 -1.00163 D62 1.04764 -0.00002 -0.00089 0.00122 0.00032 1.04796 D63 -3.11612 -0.00004 -0.00036 0.00045 0.00008 -3.11604 D64 -0.00826 -0.00018 -0.00375 -0.00344 -0.00720 -0.01546 D65 3.13770 0.00031 0.00695 0.00753 0.01448 -3.13100 D66 -2.08354 -0.00026 -0.00390 -0.00350 -0.00740 -2.09094 D67 1.06242 0.00024 0.00681 0.00747 0.01428 1.07670 D68 2.06562 -0.00022 -0.00294 -0.00526 -0.00821 2.05742 D69 -1.07160 0.00027 0.00776 0.00571 0.01348 -1.05812 D70 -0.00008 0.00000 0.00005 0.00004 0.00010 0.00001 D71 3.13003 -0.00004 -0.00003 -0.00111 -0.00114 3.12889 D72 -3.12995 0.00004 -0.00004 0.00107 0.00103 -3.12892 D73 0.00016 0.00000 -0.00012 -0.00009 -0.00021 -0.00004 D74 -0.00009 0.00000 -0.00002 0.00007 0.00005 -0.00003 D75 2.10139 0.00002 0.00009 -0.00005 0.00004 2.10143 D76 -2.10814 0.00001 0.00002 -0.00005 -0.00003 -2.10817 D77 -2.10159 -0.00002 -0.00015 0.00022 0.00006 -2.10152 D78 -0.00011 0.00000 -0.00005 0.00010 0.00005 -0.00006 D79 2.07354 -0.00001 -0.00011 0.00010 -0.00002 2.07353 D80 2.10795 -0.00001 -0.00008 0.00021 0.00013 2.10808 D81 -2.07376 0.00001 0.00003 0.00009 0.00012 -2.07363 D82 -0.00010 0.00000 -0.00004 0.00009 0.00005 -0.00005 D83 -0.01398 -0.00031 -0.00632 -0.00573 -0.01205 -0.02603 D84 3.13117 0.00009 0.00232 0.00311 0.00543 3.13660 D85 0.01395 0.00031 0.00632 0.00576 0.01208 0.02603 D86 -3.13118 -0.00009 -0.00233 -0.00312 -0.00545 -3.13663 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.015505 0.001800 NO RMS Displacement 0.002813 0.001200 NO Predicted change in Energy=-2.351065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247639 -0.774434 -0.823182 2 6 0 1.003613 -1.288895 -0.096024 3 6 0 1.003456 1.289053 -0.096026 4 6 0 -0.247730 0.774441 -0.823196 5 1 0 -0.271855 -1.180867 -1.867532 6 1 0 -0.271969 1.180857 -1.867552 7 6 0 2.188404 -0.671424 -0.787025 8 1 0 2.956599 -1.315901 -1.222071 9 6 0 2.188316 0.671726 -0.787034 10 1 0 2.956447 1.316295 -1.222056 11 1 0 1.030258 2.406736 -0.112342 12 1 0 1.030547 -2.406575 -0.112346 13 6 0 0.985914 0.762456 1.345543 14 1 0 1.884518 1.150885 1.887749 15 1 0 0.077108 1.152841 1.872072 16 6 0 0.986036 -0.762301 1.345546 17 1 0 1.884735 -1.150581 1.887705 18 1 0 0.077322 -1.152835 1.872119 19 6 0 -1.535852 -1.142849 -0.124512 20 6 0 -1.535994 1.142720 -0.124549 21 8 0 -2.253792 -0.000103 0.241837 22 8 0 -2.062151 -2.208562 0.150301 23 8 0 -2.062438 2.208378 0.150199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535923 0.000000 3 C 2.520311 2.577948 0.000000 4 C 1.548875 2.520317 1.535925 0.000000 5 H 1.120911 2.185573 3.296234 2.216856 0.000000 6 H 2.216859 3.296224 2.185571 1.120910 2.361724 7 C 2.438488 1.504155 2.392708 2.833123 2.734941 8 H 3.274055 2.254520 3.445073 3.846603 3.295113 9 C 2.833118 2.392707 1.504154 2.438479 3.263743 10 H 3.846611 3.445072 2.254520 3.274056 4.132117 11 H 3.501164 3.695763 1.118123 2.191564 4.200843 12 H 2.191559 1.118123 3.695763 3.501166 2.505851 13 C 2.930366 2.507283 1.534840 2.495085 3.960093 14 H 3.949948 3.265559 2.175023 3.469498 4.918246 15 H 3.329300 3.270152 2.179468 2.741018 4.421833 16 C 2.495091 1.534841 2.507287 2.930393 3.475825 17 H 3.469497 2.175015 3.265525 3.949950 4.330543 18 H 2.741064 2.179476 3.270188 3.329381 3.756022 19 C 1.511080 2.543821 3.516112 2.413177 2.153428 20 C 2.413177 3.516130 2.543822 1.511080 3.167821 21 O 2.399689 3.519351 3.519338 2.399688 3.125974 22 O 2.509352 3.210199 4.657460 3.624656 2.886687 23 O 3.624656 4.657490 3.210216 2.509350 4.331790 6 7 8 9 10 6 H 0.000000 7 C 3.263728 0.000000 8 H 4.132081 1.093041 0.000000 9 C 2.734911 1.343150 2.174897 0.000000 10 H 3.295100 2.174895 2.632197 1.093041 0.000000 11 H 2.505861 3.357316 4.335933 2.192389 2.476031 12 H 4.200829 2.192390 2.476032 3.357315 4.335932 13 C 3.475818 2.837224 3.846532 2.449875 3.283642 14 H 4.330545 3.250781 4.111614 2.734292 3.293521 15 H 3.755986 3.854389 4.894882 3.429215 4.229768 16 C 3.960106 2.449859 3.283633 2.837219 3.846513 17 H 4.918225 2.734226 3.293468 3.250722 4.111528 18 H 4.421907 3.429209 4.229756 3.854402 4.894883 19 C 3.167838 3.811988 4.627818 4.195360 5.237628 20 C 2.153432 4.195371 5.237629 3.811982 4.627815 21 O 3.125989 4.608942 5.569787 4.608933 5.569783 22 O 4.331817 4.616123 5.279024 5.219303 6.284450 23 O 2.886676 5.219321 6.284457 4.616126 5.279025 11 12 13 14 15 11 H 0.000000 12 H 4.813311 0.000000 13 C 2.197966 3.488579 0.000000 14 H 2.511432 4.169552 1.119086 0.000000 15 H 2.533505 4.185260 1.120518 1.807479 0.000000 16 C 3.488580 2.197968 1.524757 2.182094 2.184296 17 H 4.169512 2.511446 2.182093 2.301466 2.928057 18 H 4.185298 2.533496 2.184298 2.928024 2.305676 19 C 4.380025 2.860692 3.485764 4.583595 3.443571 20 C 2.860687 4.380043 2.943771 3.968540 2.566846 21 O 4.086967 4.086984 3.506474 4.599936 3.069209 22 O 5.561740 3.110141 4.421114 5.466334 4.340502 23 O 3.110151 5.561769 3.579383 4.440251 2.942220 16 17 18 19 20 16 C 0.000000 17 H 1.119088 0.000000 18 H 1.120516 1.807481 0.000000 19 C 2.943774 3.968563 2.566898 0.000000 20 C 3.485817 4.583643 3.443696 2.285569 0.000000 21 O 3.506510 4.599988 3.069317 1.398399 1.398398 22 O 3.579347 4.440249 2.942204 1.219941 3.403450 23 O 4.421197 5.466416 4.340660 3.403451 1.219941 21 22 23 21 O 0.000000 22 O 2.218648 0.000000 23 O 2.218648 4.416940 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 0.088229 0.774424 -0.825027 2 6 0 -1.123246 1.288961 -0.033421 3 6 0 -1.123205 -1.288987 -0.033363 4 6 0 0.088249 -0.774451 -0.825006 5 1 0 0.057796 1.180831 -1.869225 6 1 0 0.057803 -1.180892 -1.869189 7 6 0 -2.342592 0.671528 -0.661479 8 1 0 -3.132464 1.316030 -1.055758 9 6 0 -2.342565 -0.671622 -0.661457 10 1 0 -3.132430 -1.316166 -1.055682 11 1 0 -1.150874 -2.406669 -0.048226 12 1 0 -1.150947 2.406641 -0.048341 13 6 0 -1.030249 -0.762356 1.405300 14 1 0 -1.899276 -1.150731 1.993784 15 1 0 -0.095161 -1.152771 1.883575 16 6 0 -1.030303 0.762401 1.405270 17 1 0 -1.899391 1.150736 1.993690 18 1 0 -0.095268 1.152905 1.883573 19 6 0 1.411245 1.142797 -0.194715 20 6 0 1.411281 -1.142773 -0.194700 21 8 0 2.147316 0.000026 0.133604 22 8 0 1.951248 2.208492 0.052160 23 8 0 1.951330 -2.208448 0.052160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968094 0.9026667 0.6741671 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 475.3723160426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000623 0.000007 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) = -0.159903979691 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9966 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 -0.000070249 -0.000166437 0.000248866 2 6 -0.000052338 -0.000377250 -0.000010143 3 6 -0.000053597 0.000377203 -0.000012182 4 6 -0.000068519 0.000166389 0.000250539 5 1 -0.000036880 -0.000086452 -0.000026695 6 1 -0.000037605 0.000086403 -0.000026918 7 6 0.000178794 -0.001177131 -0.000199018 8 1 0.000099159 -0.000044419 -0.000047210 9 6 0.000182818 0.001177267 -0.000192798 10 1 0.000098070 0.000044447 -0.000048624 11 1 -0.000006369 0.000040368 0.000044863 12 1 -0.000006253 -0.000040474 0.000045085 13 6 -0.000080104 0.000339934 0.000153651 14 1 0.000045606 0.000115656 0.000025193 15 1 -0.000075268 0.000112178 0.000051251 16 6 -0.000078755 -0.000339689 0.000152725 17 1 0.000044736 -0.000115644 0.000025860 18 1 -0.000076034 -0.000112435 0.000051009 19 6 -0.000324841 -0.000260320 -0.000531356 20 6 -0.000326179 0.000260665 -0.000533984 21 8 0.000263421 -0.000000161 0.000272602 22 8 0.000189978 0.000049416 0.000153105 23 8 0.000190409 -0.000049512 0.000154177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177267 RMS 0.000269091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256731 RMS 0.000146711 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.57D-05 DEPred=-2.35D-05 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 1.2000D+00 1.3129D-01 Trust test= 6.68D-01 RLast= 4.38D-02 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00414 0.00429 0.00682 0.00813 0.01086 Eigenvalues --- 0.01096 0.01419 0.02092 0.02795 0.03185 Eigenvalues --- 0.03205 0.03541 0.04241 0.04492 0.04582 Eigenvalues --- 0.05024 0.05148 0.05157 0.05214 0.05327 Eigenvalues --- 0.05642 0.06459 0.07644 0.07884 0.07908 Eigenvalues --- 0.07931 0.08345 0.08883 0.09762 0.10604 Eigenvalues --- 0.11961 0.12939 0.15724 0.16003 0.19110 Eigenvalues --- 0.21793 0.24654 0.24990 0.25025 0.25169 Eigenvalues --- 0.27050 0.27371 0.27518 0.29241 0.29792 Eigenvalues --- 0.29901 0.30743 0.31373 0.31390 0.31392 Eigenvalues --- 0.31407 0.31438 0.31443 0.31571 0.31572 Eigenvalues --- 0.31600 0.31707 0.40430 0.44588 0.53763 Eigenvalues --- 0.63886 0.95411 0.97341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.15966753D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50122 0.25738 0.24140 Iteration 1 RMS(Cart)= 0.00088077 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90247 0.00018 -0.00033 0.00066 0.00033 2.90280 R2 2.92695 0.00054 0.00052 0.00013 0.00065 2.92760 R3 2.11822 0.00006 0.00014 -0.00005 0.00009 2.11831 R4 2.85553 -0.00010 -0.00046 0.00036 -0.00010 2.85543 R5 2.84244 0.00035 0.00045 -0.00003 0.00042 2.84286 R6 2.11295 0.00004 0.00018 -0.00018 0.00000 2.11295 R7 2.90043 0.00027 -0.00006 0.00052 0.00045 2.90088 R8 2.90248 0.00018 -0.00033 0.00066 0.00033 2.90281 R9 2.84244 0.00035 0.00044 -0.00002 0.00042 2.84286 R10 2.11295 0.00004 0.00018 -0.00018 0.00000 2.11295 R11 2.90043 0.00027 -0.00006 0.00052 0.00046 2.90088 R12 2.11821 0.00006 0.00014 -0.00005 0.00009 2.11830 R13 2.85553 -0.00010 -0.00046 0.00036 -0.00010 2.85543 R14 2.06555 0.00011 0.00048 -0.00045 0.00003 2.06558 R15 2.53818 0.00126 0.00109 0.00108 0.00217 2.54036 R16 2.06555 0.00011 0.00048 -0.00046 0.00003 2.06558 R17 2.11477 0.00009 -0.00009 0.00028 0.00018 2.11495 R18 2.11747 0.00012 0.00025 0.00000 0.00024 2.11772 R19 2.88137 0.00072 0.00077 0.00022 0.00099 2.88236 R20 2.11477 0.00009 -0.00009 0.00027 0.00018 2.11495 R21 2.11747 0.00012 0.00024 0.00000 0.00024 2.11771 R22 2.64259 0.00009 -0.00005 0.00025 0.00020 2.64279 R23 2.30535 -0.00009 -0.00027 0.00028 0.00001 2.30537 R24 2.64259 0.00009 -0.00005 0.00025 0.00020 2.64279 R25 2.30535 -0.00009 -0.00027 0.00028 0.00001 2.30537 A1 1.91241 0.00008 0.00012 0.00002 0.00013 1.91254 A2 1.91479 -0.00003 -0.00051 0.00045 -0.00006 1.91473 A3 1.97571 -0.00005 -0.00033 0.00023 -0.00010 1.97561 A4 1.94183 0.00003 0.00078 -0.00060 0.00018 1.94202 A5 1.81704 -0.00001 0.00001 0.00005 0.00006 1.81710 A6 1.90071 -0.00001 -0.00002 -0.00019 -0.00021 1.90051 A7 1.86157 0.00000 0.00001 -0.00026 -0.00025 1.86132 A8 1.92573 0.00006 -0.00014 0.00038 0.00024 1.92597 A9 1.89696 -0.00014 -0.00020 -0.00004 -0.00025 1.89672 A10 1.96564 -0.00004 0.00004 0.00001 0.00005 1.96570 A11 1.87513 0.00011 0.00013 0.00033 0.00046 1.87559 A12 1.93579 0.00000 0.00015 -0.00041 -0.00027 1.93552 A13 1.86156 0.00000 0.00001 -0.00026 -0.00024 1.86132 A14 1.92574 0.00006 -0.00013 0.00037 0.00024 1.92597 A15 1.89695 -0.00014 -0.00021 -0.00003 -0.00024 1.89671 A16 1.96564 -0.00004 0.00004 0.00001 0.00005 1.96570 A17 1.87515 0.00011 0.00014 0.00032 0.00046 1.87560 A18 1.93579 0.00000 0.00015 -0.00041 -0.00026 1.93552 A19 1.91240 0.00008 0.00011 0.00002 0.00014 1.91253 A20 1.94184 0.00003 0.00079 -0.00060 0.00018 1.94202 A21 1.81704 -0.00001 0.00001 0.00005 0.00006 1.81710 A22 1.91478 -0.00003 -0.00050 0.00045 -0.00006 1.91473 A23 1.97571 -0.00005 -0.00033 0.00023 -0.00010 1.97561 A24 1.90072 -0.00001 -0.00002 -0.00019 -0.00021 1.90051 A25 2.08792 0.00007 -0.00100 0.00135 0.00035 2.08827 A26 1.99376 -0.00009 -0.00010 -0.00007 -0.00017 1.99358 A27 2.20144 0.00002 0.00111 -0.00128 -0.00018 2.20126 A28 1.99376 -0.00009 -0.00010 -0.00008 -0.00017 1.99358 A29 2.08792 0.00007 -0.00100 0.00135 0.00035 2.08827 A30 2.20143 0.00002 0.00111 -0.00128 -0.00018 2.20126 A31 1.90371 -0.00005 -0.00026 0.00004 -0.00022 1.90349 A32 1.90824 -0.00004 -0.00031 0.00018 -0.00013 1.90811 A33 1.92101 0.00003 0.00004 0.00002 0.00006 1.92106 A34 1.87829 -0.00002 -0.00052 0.00029 -0.00024 1.87805 A35 1.92520 0.00006 0.00058 -0.00027 0.00031 1.92551 A36 1.92673 0.00001 0.00045 -0.00024 0.00021 1.92694 A37 1.92100 0.00003 0.00004 0.00002 0.00006 1.92106 A38 1.90370 -0.00005 -0.00027 0.00005 -0.00022 1.90348 A39 1.90825 -0.00004 -0.00031 0.00017 -0.00013 1.90812 A40 1.92520 0.00006 0.00057 -0.00026 0.00031 1.92550 A41 1.92673 0.00001 0.00046 -0.00025 0.00021 1.92694 A42 1.87829 -0.00002 -0.00052 0.00028 -0.00024 1.87805 A43 1.93861 -0.00007 -0.00013 -0.00008 -0.00020 1.93841 A44 2.32530 -0.00003 0.00011 -0.00014 -0.00002 2.32528 A45 2.01902 0.00010 0.00008 0.00025 0.00034 2.01936 A46 1.93861 -0.00007 -0.00013 -0.00009 -0.00020 1.93841 A47 2.32530 -0.00003 0.00011 -0.00014 -0.00002 2.32528 A48 2.01902 0.00010 0.00008 0.00025 0.00034 2.01936 A49 1.91311 0.00017 0.00029 0.00010 0.00039 1.91349 D1 -0.97505 -0.00007 -0.00004 -0.00025 -0.00029 -0.97533 D2 -3.11524 -0.00005 -0.00002 -0.00032 -0.00034 -3.11558 D3 1.04181 0.00000 0.00002 -0.00002 0.00000 1.04181 D4 1.16160 0.00000 0.00069 -0.00070 -0.00001 1.16159 D5 -0.97860 0.00002 0.00071 -0.00077 -0.00006 -0.97866 D6 -3.10472 0.00007 0.00074 -0.00047 0.00028 -3.10445 D7 -2.99462 -0.00007 0.00007 -0.00046 -0.00039 -2.99501 D8 1.14837 -0.00005 0.00009 -0.00053 -0.00044 1.14793 D9 -0.97776 0.00000 0.00013 -0.00022 -0.00010 -0.97786 D10 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 D11 2.12043 0.00004 -0.00006 0.00020 0.00014 2.12057 D12 -2.11821 0.00003 0.00031 -0.00029 0.00001 -2.11820 D13 -2.12047 -0.00004 0.00003 -0.00016 -0.00014 -2.12060 D14 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 D15 2.04452 -0.00001 0.00035 -0.00047 -0.00012 2.04440 D16 2.11818 -0.00003 -0.00034 0.00032 -0.00002 2.11817 D17 -2.04456 0.00001 -0.00038 0.00050 0.00012 -2.04444 D18 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 D19 2.09097 -0.00003 -0.00171 -0.00035 -0.00205 2.08892 D20 -1.07665 0.00017 0.00372 0.00086 0.00458 -1.07207 D21 0.01548 -0.00009 -0.00168 -0.00052 -0.00220 0.01328 D22 3.13104 0.00011 0.00375 0.00069 0.00444 3.13548 D23 -2.05739 -0.00011 -0.00259 0.00024 -0.00234 -2.05973 D24 1.05818 0.00009 0.00284 0.00145 0.00429 1.06247 D25 -2.12729 -0.00005 0.00041 -0.00058 -0.00017 -2.12746 D26 1.02607 -0.00004 -0.00008 0.00020 0.00012 1.02619 D27 -0.01232 0.00000 0.00028 -0.00028 -0.00001 -0.01233 D28 3.14104 0.00001 -0.00021 0.00050 0.00028 3.14132 D29 2.12442 0.00005 0.00058 -0.00057 0.00001 2.12444 D30 -1.00541 0.00006 0.00009 0.00022 0.00030 -1.00510 D31 -1.04712 0.00003 0.00006 -0.00002 0.00004 -1.04707 D32 3.12168 -0.00003 -0.00050 0.00026 -0.00024 3.12145 D33 1.07208 0.00004 0.00045 -0.00020 0.00025 1.07233 D34 0.96095 0.00002 0.00004 -0.00017 -0.00013 0.96082 D35 -1.15344 -0.00005 -0.00052 0.00011 -0.00041 -1.15385 D36 3.08014 0.00003 0.00043 -0.00035 0.00008 3.08022 D37 3.11608 0.00004 0.00027 -0.00019 0.00008 3.11616 D38 1.00169 -0.00002 -0.00029 0.00009 -0.00020 1.00149 D39 -1.04791 0.00005 0.00066 -0.00038 0.00029 -1.04762 D40 0.97507 0.00007 0.00006 0.00023 0.00029 0.97536 D41 -1.16157 0.00000 -0.00067 0.00068 0.00001 -1.16156 D42 2.99464 0.00007 -0.00005 0.00044 0.00039 2.99503 D43 3.11527 0.00005 0.00003 0.00030 0.00034 3.11560 D44 0.97862 -0.00002 -0.00069 0.00075 0.00006 0.97868 D45 -1.14835 0.00005 -0.00008 0.00052 0.00044 -1.14791 D46 -1.04180 0.00000 0.00000 0.00001 0.00000 -1.04180 D47 3.10474 -0.00007 -0.00073 0.00045 -0.00028 3.10446 D48 0.97777 0.00000 -0.00011 0.00022 0.00010 0.97787 D49 -1.02610 0.00004 0.00010 -0.00021 -0.00010 -1.02620 D50 2.12731 0.00005 -0.00045 0.00060 0.00015 2.12747 D51 -3.14106 -0.00001 0.00024 -0.00051 -0.00027 -3.14133 D52 0.01235 0.00000 -0.00031 0.00030 -0.00001 0.01234 D53 1.00537 -0.00006 -0.00007 -0.00022 -0.00029 1.00509 D54 -2.12440 -0.00005 -0.00062 0.00059 -0.00003 -2.12443 D55 -3.12162 0.00003 0.00056 -0.00033 0.00022 -3.12139 D56 -1.07202 -0.00004 -0.00040 0.00014 -0.00026 -1.07228 D57 1.04717 -0.00003 -0.00001 -0.00004 -0.00005 1.04712 D58 1.15351 0.00004 0.00058 -0.00018 0.00040 1.15390 D59 -3.08008 -0.00003 -0.00038 0.00029 -0.00009 -3.08017 D60 -0.96089 -0.00002 0.00001 0.00011 0.00012 -0.96077 D61 -1.00163 0.00002 0.00035 -0.00016 0.00019 -1.00144 D62 1.04796 -0.00005 -0.00061 0.00031 -0.00029 1.04767 D63 -3.11604 -0.00004 -0.00022 0.00014 -0.00008 -3.11612 D64 -0.01546 0.00009 0.00171 0.00050 0.00220 -0.01325 D65 -3.13100 -0.00011 -0.00374 -0.00072 -0.00446 -3.13546 D66 -2.09094 0.00003 0.00174 0.00032 0.00205 -2.08889 D67 1.07670 -0.00017 -0.00371 -0.00090 -0.00461 1.07210 D68 2.05742 0.00011 0.00262 -0.00027 0.00234 2.05976 D69 -1.05812 -0.00009 -0.00283 -0.00149 -0.00432 -1.06244 D70 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 D71 3.12889 -0.00001 0.00055 -0.00084 -0.00028 3.12860 D72 -3.12892 0.00001 -0.00053 0.00083 0.00030 -3.12862 D73 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00002 D74 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00003 D75 2.10143 -0.00001 0.00002 -0.00006 -0.00003 2.10140 D76 -2.10817 0.00002 0.00003 -0.00003 0.00000 -2.10817 D77 -2.10152 0.00001 -0.00011 0.00015 0.00005 -2.10148 D78 -0.00006 0.00000 -0.00005 0.00006 0.00001 -0.00005 D79 2.07353 0.00002 -0.00005 0.00009 0.00004 2.07357 D80 2.10808 -0.00002 -0.00011 0.00012 0.00001 2.10810 D81 -2.07363 -0.00002 -0.00005 0.00002 -0.00002 -2.07366 D82 -0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00004 D83 -0.02603 0.00014 0.00284 0.00086 0.00370 -0.02233 D84 3.13660 -0.00001 -0.00155 -0.00012 -0.00166 3.13494 D85 0.02603 -0.00014 -0.00285 -0.00085 -0.00370 0.02233 D86 -3.13663 0.00001 0.00155 0.00013 0.00168 -3.13495 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.004355 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-5.506518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247598 -0.774607 -0.823787 2 6 0 1.003527 -1.289320 -0.096220 3 6 0 1.003368 1.289479 -0.096223 4 6 0 -0.247689 0.774613 -0.823802 5 1 0 -0.271655 -1.181248 -1.868111 6 1 0 -0.271772 1.181235 -1.868132 7 6 0 2.188553 -0.671998 -0.787436 8 1 0 2.956968 -1.316326 -1.222349 9 6 0 2.188468 0.672301 -0.787438 10 1 0 2.956812 1.316722 -1.222339 11 1 0 1.030092 2.407171 -0.112169 12 1 0 1.030384 -2.407009 -0.112168 13 6 0 0.985146 0.762718 1.345534 14 1 0 1.883494 1.151503 1.888110 15 1 0 0.076065 1.153371 1.871663 16 6 0 0.985265 -0.762561 1.345537 17 1 0 1.883700 -1.151202 1.888074 18 1 0 0.076269 -1.153357 1.871703 19 6 0 -1.535939 -1.143095 -0.125502 20 6 0 -1.536082 1.142963 -0.125542 21 8 0 -2.252532 -0.000104 0.243128 22 8 0 -2.060355 -2.208892 0.152590 23 8 0 -2.060636 2.208704 0.152504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536098 0.000000 3 C 2.520856 2.578800 0.000000 4 C 1.549219 2.520860 1.536100 0.000000 5 H 1.120959 2.185719 3.296933 2.217329 0.000000 6 H 2.217331 3.296923 2.185718 1.120958 2.362483 7 C 2.438581 1.504378 2.393706 2.833598 2.734926 8 H 3.274378 2.254956 3.446002 3.847166 3.295340 9 C 2.833598 2.393705 1.504377 2.438576 3.264308 10 H 3.847174 3.446002 2.254955 3.274377 4.132781 11 H 3.501800 3.696621 1.118125 2.191892 4.201741 12 H 2.191889 1.118125 3.696621 3.501801 2.506219 13 C 2.930696 2.507959 1.535080 2.495204 3.960564 14 H 3.950423 3.266425 2.175141 3.469648 4.918902 15 H 3.329761 3.271008 2.179677 2.741132 4.422360 16 C 2.495208 1.535081 2.507961 2.930718 3.476015 17 H 3.469646 2.175134 3.266396 3.950424 4.330749 18 H 2.741169 2.179682 3.271038 3.329829 3.756067 19 C 1.511029 2.543841 3.516583 2.413465 2.153266 20 C 2.413465 3.516600 2.543843 1.511028 3.168167 21 O 2.399567 3.518402 3.518390 2.399567 3.126708 22 O 2.509298 3.208566 4.656921 3.624969 2.887687 23 O 3.624969 4.656945 3.208577 2.509297 4.333026 6 7 8 9 10 6 H 0.000000 7 C 3.264288 0.000000 8 H 4.132749 1.093055 0.000000 9 C 2.734903 1.344298 2.175862 0.000000 10 H 3.295324 2.175861 2.633049 1.093056 0.000000 11 H 2.506227 3.358467 4.337025 2.192624 2.476653 12 H 4.201728 2.192625 2.476654 3.358467 4.337025 13 C 3.476010 2.838337 3.847666 2.450659 3.284564 14 H 4.330752 3.252194 4.113087 2.735179 3.294572 15 H 3.756040 3.855565 4.896112 3.429941 4.230631 16 C 3.960575 2.450648 3.284556 2.838329 3.847650 17 H 4.918883 2.735128 3.294526 3.252140 4.113015 18 H 4.422422 3.429937 4.230619 3.855573 4.896113 19 C 3.168183 3.812077 4.628098 4.195835 5.238184 20 C 2.153268 4.195842 5.238186 3.812074 4.628094 21 O 3.126722 4.608333 5.569466 4.608327 5.569461 22 O 4.333048 4.615075 5.278320 5.218949 6.284295 23 O 2.887680 5.218960 6.284299 4.615075 5.278316 11 12 13 14 15 11 H 0.000000 12 H 4.814180 0.000000 13 C 2.197986 3.489142 0.000000 14 H 2.511198 4.170362 1.119184 0.000000 15 H 2.533332 4.186003 1.120647 1.807505 0.000000 16 C 3.489143 2.197987 1.525280 2.182853 2.185006 17 H 4.170329 2.511209 2.182852 2.302706 2.928971 18 H 4.186035 2.533322 2.185007 2.928944 2.306728 19 C 4.380534 2.860711 3.485964 4.583922 3.443978 20 C 2.860708 4.380551 2.943678 3.968422 2.566701 21 O 4.086175 4.086192 3.504248 4.597704 3.066757 22 O 5.561384 3.108378 4.419125 5.464269 4.338700 23 O 3.108382 5.561409 3.576449 4.436910 2.938491 16 17 18 19 20 16 C 0.000000 17 H 1.119185 0.000000 18 H 1.120645 1.807507 0.000000 19 C 2.943677 3.968437 2.566739 0.000000 20 C 3.486013 4.583967 3.444089 2.286058 0.000000 21 O 3.504279 4.597748 3.066849 1.398507 1.398506 22 O 3.576422 4.436912 2.938480 1.219947 3.403990 23 O 4.419192 5.464336 4.338832 3.403991 1.219947 21 22 23 21 O 0.000000 22 O 2.218980 0.000000 23 O 2.218980 4.417596 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 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405688 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995003 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411428 1.143038 -0.196825 20 6 0 1.411460 -1.143019 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961635 0.9030645 0.6743222 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 475.3629544592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part iii\sanjay\opt_exo_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000201 0.000001 Ang= -0.02 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) = -0.159909171148 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9966 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 -0.000064009 -0.000037168 0.000053460 2 6 0.000016891 -0.000014428 -0.000025223 3 6 0.000015867 0.000014479 -0.000026180 4 6 -0.000062950 0.000037211 0.000054117 5 1 0.000006282 -0.000025427 -0.000007970 6 1 0.000005913 0.000025314 -0.000008154 7 6 -0.000031222 0.000338413 0.000009574 8 1 0.000044069 0.000007811 -0.000029866 9 6 -0.000029086 -0.000338484 0.000012363 10 1 0.000043581 -0.000007750 -0.000030518 11 1 -0.000013005 0.000014709 0.000020254 12 1 -0.000012855 -0.000014772 0.000020328 13 6 -0.000020108 0.000069339 0.000010856 14 1 -0.000006502 0.000026725 -0.000012401 15 1 -0.000010550 0.000029506 -0.000004754 16 6 -0.000019160 -0.000069175 0.000010316 17 1 -0.000007078 -0.000026740 -0.000011824 18 1 -0.000011150 -0.000029641 -0.000004885 19 6 -0.000009655 -0.000066055 0.000051587 20 6 -0.000009682 0.000066330 0.000051552 21 8 0.000048797 -0.000000046 -0.000049332 22 8 0.000062786 0.000135361 -0.000041716 23 8 0.000062826 -0.000135512 -0.000041585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338484 RMS 0.000070246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263622 RMS 0.000034751 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -5.19D-06 DEPred=-5.51D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.2000D+00 4.1742D-02 Trust test= 9.43D-01 RLast= 1.39D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00414 0.00429 0.00682 0.00813 0.01086 Eigenvalues --- 0.01096 0.01439 0.02096 0.02901 0.03185 Eigenvalues --- 0.03241 0.03540 0.04240 0.04492 0.04562 Eigenvalues --- 0.05024 0.05145 0.05156 0.05202 0.05373 Eigenvalues --- 0.05643 0.06457 0.07645 0.07909 0.07911 Eigenvalues --- 0.07932 0.08415 0.08824 0.09824 0.10604 Eigenvalues --- 0.11982 0.12318 0.15723 0.16003 0.19109 Eigenvalues --- 0.21769 0.24641 0.24994 0.25050 0.25170 Eigenvalues --- 0.27037 0.27052 0.27519 0.29430 0.29793 Eigenvalues --- 0.30041 0.30644 0.31373 0.31390 0.31396 Eigenvalues --- 0.31407 0.31439 0.31522 0.31542 0.31571 Eigenvalues --- 0.31573 0.32740 0.40402 0.44590 0.53802 Eigenvalues --- 0.69481 0.95411 0.98828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.14378669D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80154 0.08922 0.05501 0.05423 Iteration 1 RMS(Cart)= 0.00032570 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90280 -0.00004 -0.00014 0.00009 -0.00005 2.90275 R2 2.92760 0.00000 -0.00001 0.00020 0.00019 2.92779 R3 2.11831 0.00002 0.00001 0.00003 0.00004 2.11835 R4 2.85543 -0.00008 -0.00008 -0.00015 -0.00023 2.85520 R5 2.84286 0.00005 0.00002 0.00012 0.00013 2.84300 R6 2.11295 0.00001 0.00004 -0.00002 0.00002 2.11297 R7 2.90088 -0.00002 -0.00010 0.00012 0.00002 2.90090 R8 2.90281 -0.00004 -0.00014 0.00008 -0.00005 2.90276 R9 2.84286 0.00005 0.00002 0.00012 0.00013 2.84299 R10 2.11295 0.00001 0.00004 -0.00002 0.00002 2.11297 R11 2.90088 -0.00002 -0.00010 0.00012 0.00002 2.90090 R12 2.11830 0.00002 0.00001 0.00003 0.00004 2.11835 R13 2.85543 -0.00008 -0.00008 -0.00015 -0.00023 2.85520 R14 2.06558 0.00004 0.00010 -0.00001 0.00009 2.06567 R15 2.54036 -0.00026 -0.00018 -0.00037 -0.00055 2.53981 R16 2.06558 0.00004 0.00010 -0.00001 0.00009 2.06567 R17 2.11495 0.00000 -0.00006 0.00007 0.00001 2.11497 R18 2.11772 0.00002 0.00001 0.00005 0.00006 2.11777 R19 2.88236 0.00009 -0.00002 0.00046 0.00044 2.88280 R20 2.11495 0.00000 -0.00006 0.00007 0.00001 2.11497 R21 2.11771 0.00002 0.00001 0.00005 0.00006 2.11777 R22 2.64279 -0.00004 -0.00005 -0.00005 -0.00010 2.64270 R23 2.30537 -0.00015 -0.00006 -0.00007 -0.00013 2.30523 R24 2.64279 -0.00004 -0.00005 -0.00004 -0.00010 2.64270 R25 2.30537 -0.00015 -0.00006 -0.00007 -0.00013 2.30523 A1 1.91254 0.00000 0.00000 0.00001 0.00001 1.91255 A2 1.91473 -0.00001 -0.00010 0.00004 -0.00006 1.91467 A3 1.97561 0.00000 -0.00005 -0.00008 -0.00013 1.97548 A4 1.94202 0.00000 0.00014 0.00005 0.00019 1.94220 A5 1.81710 0.00000 -0.00001 -0.00002 -0.00003 1.81707 A6 1.90051 0.00001 0.00004 -0.00001 0.00003 1.90053 A7 1.86132 -0.00002 0.00005 -0.00005 0.00000 1.86132 A8 1.92597 0.00000 -0.00008 0.00011 0.00004 1.92601 A9 1.89672 0.00000 0.00000 -0.00033 -0.00032 1.89639 A10 1.96570 0.00003 0.00000 0.00022 0.00022 1.96591 A11 1.87559 0.00001 -0.00006 0.00026 0.00020 1.87579 A12 1.93552 -0.00002 0.00009 -0.00022 -0.00014 1.93539 A13 1.86132 -0.00002 0.00005 -0.00005 0.00000 1.86132 A14 1.92597 0.00000 -0.00008 0.00011 0.00004 1.92601 A15 1.89671 0.00000 0.00000 -0.00032 -0.00032 1.89639 A16 1.96570 0.00003 0.00000 0.00022 0.00022 1.96591 A17 1.87560 0.00001 -0.00006 0.00025 0.00019 1.87579 A18 1.93552 -0.00002 0.00009 -0.00022 -0.00014 1.93539 A19 1.91253 0.00000 0.00000 0.00002 0.00002 1.91255 A20 1.94202 0.00000 0.00014 0.00005 0.00019 1.94221 A21 1.81710 0.00000 -0.00001 -0.00002 -0.00003 1.81707 A22 1.91473 -0.00001 -0.00010 0.00005 -0.00005 1.91467 A23 1.97561 0.00000 -0.00005 -0.00008 -0.00014 1.97548 A24 1.90051 0.00001 0.00004 -0.00001 0.00002 1.90053 A25 2.08827 0.00002 -0.00029 0.00039 0.00010 2.08837 A26 1.99358 0.00003 0.00001 0.00012 0.00013 1.99371 A27 2.20126 -0.00006 0.00028 -0.00050 -0.00022 2.20103 A28 1.99358 0.00003 0.00001 0.00012 0.00013 1.99371 A29 2.08827 0.00002 -0.00029 0.00039 0.00010 2.08837 A30 2.20126 -0.00006 0.00028 -0.00050 -0.00022 2.20103 A31 1.90349 -0.00001 -0.00001 -0.00014 -0.00016 1.90333 A32 1.90811 -0.00001 -0.00004 -0.00014 -0.00018 1.90793 A33 1.92106 -0.00002 0.00000 -0.00004 -0.00004 1.92102 A34 1.87805 -0.00001 -0.00007 0.00001 -0.00006 1.87799 A35 1.92551 0.00001 0.00007 0.00018 0.00024 1.92575 A36 1.92694 0.00004 0.00006 0.00013 0.00019 1.92712 A37 1.92106 -0.00002 0.00000 -0.00003 -0.00004 1.92102 A38 1.90348 -0.00001 -0.00002 -0.00014 -0.00015 1.90333 A39 1.90812 -0.00001 -0.00004 -0.00014 -0.00018 1.90794 A40 1.92550 0.00001 0.00007 0.00018 0.00024 1.92575 A41 1.92694 0.00004 0.00006 0.00012 0.00018 1.92712 A42 1.87805 -0.00001 -0.00007 0.00001 -0.00006 1.87799 A43 1.93841 -0.00001 0.00001 -0.00001 0.00000 1.93841 A44 2.32528 0.00000 0.00003 -0.00005 -0.00002 2.32526 A45 2.01936 0.00000 -0.00005 0.00006 0.00001 2.01937 A46 1.93841 -0.00001 0.00001 -0.00001 0.00000 1.93841 A47 2.32528 0.00000 0.00003 -0.00005 -0.00002 2.32526 A48 2.01936 0.00000 -0.00005 0.00005 0.00001 2.01937 A49 1.91349 0.00002 -0.00001 0.00006 0.00004 1.91354 D1 -0.97533 0.00003 0.00005 0.00012 0.00016 -0.97517 D2 -3.11558 0.00000 0.00006 -0.00018 -0.00012 -3.11570 D3 1.04181 0.00003 0.00000 0.00023 0.00023 1.04205 D4 1.16159 0.00002 0.00015 0.00022 0.00037 1.16196 D5 -0.97866 0.00000 0.00017 -0.00008 0.00009 -0.97857 D6 -3.10445 0.00002 0.00011 0.00033 0.00044 -3.10401 D7 -2.99501 0.00003 0.00009 0.00018 0.00027 -2.99473 D8 1.14793 0.00000 0.00011 -0.00012 -0.00001 1.14792 D9 -0.97786 0.00003 0.00005 0.00029 0.00034 -0.97752 D10 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D11 2.12057 -0.00001 -0.00004 0.00011 0.00007 2.12063 D12 -2.11820 0.00000 0.00007 0.00010 0.00017 -2.11803 D13 -2.12060 0.00001 0.00003 -0.00009 -0.00006 -2.12066 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 2.04440 0.00001 0.00010 0.00001 0.00011 2.04451 D16 2.11817 0.00000 -0.00007 -0.00009 -0.00017 2.11800 D17 -2.04444 -0.00001 -0.00011 0.00001 -0.00010 -2.04454 D18 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D19 2.08892 0.00000 0.00005 0.00007 0.00011 2.08903 D20 -1.07207 -0.00001 -0.00011 -0.00004 -0.00015 -1.07222 D21 0.01328 0.00001 0.00008 0.00011 0.00018 0.01346 D22 3.13548 0.00000 -0.00008 0.00000 -0.00008 3.13540 D23 -2.05973 0.00000 -0.00009 0.00006 -0.00003 -2.05976 D24 1.06247 -0.00001 -0.00025 -0.00004 -0.00030 1.06217 D25 -2.12746 0.00000 0.00012 0.00008 0.00021 -2.12725 D26 1.02619 0.00000 -0.00004 -0.00004 -0.00008 1.02611 D27 -0.01233 0.00000 0.00006 0.00032 0.00038 -0.01195 D28 3.14132 0.00000 -0.00010 0.00019 0.00009 3.14141 D29 2.12444 0.00000 0.00012 0.00036 0.00049 2.12492 D30 -1.00510 0.00000 -0.00004 0.00023 0.00019 -1.00491 D31 -1.04707 -0.00002 0.00001 -0.00021 -0.00021 -1.04728 D32 3.12145 -0.00001 -0.00006 -0.00032 -0.00039 3.12106 D33 1.07233 0.00001 0.00005 -0.00017 -0.00012 1.07221 D34 0.96082 -0.00004 0.00003 -0.00031 -0.00027 0.96054 D35 -1.15385 -0.00003 -0.00004 -0.00042 -0.00045 -1.15430 D36 3.08022 -0.00001 0.00008 -0.00027 -0.00019 3.08004 D37 3.11616 -0.00001 0.00005 0.00000 0.00004 3.11620 D38 1.00149 0.00000 -0.00002 -0.00011 -0.00014 1.00135 D39 -1.04762 0.00002 0.00009 0.00004 0.00013 -1.04749 D40 0.97536 -0.00003 -0.00004 -0.00013 -0.00017 0.97519 D41 -1.16156 -0.00002 -0.00015 -0.00023 -0.00038 -1.16194 D42 2.99503 -0.00003 -0.00009 -0.00019 -0.00028 2.99475 D43 3.11560 0.00000 -0.00006 0.00018 0.00012 3.11572 D44 0.97868 0.00000 -0.00016 0.00007 -0.00009 0.97859 D45 -1.14791 0.00000 -0.00010 0.00011 0.00001 -1.14790 D46 -1.04180 -0.00003 0.00000 -0.00024 -0.00024 -1.04203 D47 3.10446 -0.00002 -0.00011 -0.00034 -0.00044 3.10402 D48 0.97787 -0.00003 -0.00004 -0.00030 -0.00034 0.97753 D49 -1.02620 0.00000 0.00004 0.00007 0.00012 -1.02608 D50 2.12747 0.00000 -0.00013 -0.00012 -0.00025 2.12722 D51 -3.14133 0.00000 0.00011 -0.00017 -0.00006 -3.14139 D52 0.01234 0.00000 -0.00007 -0.00036 -0.00042 0.01192 D53 1.00509 0.00000 0.00004 -0.00020 -0.00016 1.00493 D54 -2.12443 0.00000 -0.00013 -0.00039 -0.00052 -2.12495 D55 -3.12139 0.00001 0.00008 0.00029 0.00037 -3.12102 D56 -1.07228 -0.00001 -0.00004 0.00014 0.00011 -1.07217 D57 1.04712 0.00002 0.00001 0.00019 0.00020 1.04731 D58 1.15390 0.00003 0.00005 0.00038 0.00043 1.15433 D59 -3.08017 0.00001 -0.00007 0.00023 0.00017 -3.08000 D60 -0.96077 0.00004 -0.00002 0.00028 0.00026 -0.96052 D61 -1.00144 0.00000 0.00004 0.00008 0.00012 -1.00132 D62 1.04767 -0.00002 -0.00008 -0.00007 -0.00014 1.04753 D63 -3.11612 0.00001 -0.00003 -0.00002 -0.00005 -3.11617 D64 -0.01325 -0.00001 -0.00007 -0.00011 -0.00019 -0.01344 D65 -3.13546 0.00000 0.00009 -0.00001 0.00007 -3.13538 D66 -2.08889 0.00000 -0.00004 -0.00008 -0.00012 -2.08901 D67 1.07210 0.00001 0.00012 0.00002 0.00014 1.07224 D68 2.05976 0.00000 0.00010 -0.00007 0.00002 2.05979 D69 -1.06244 0.00001 0.00026 0.00003 0.00029 -1.06215 D70 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D71 3.12860 0.00000 0.00018 0.00020 0.00037 3.12898 D72 -3.12862 0.00000 -0.00018 -0.00016 -0.00034 -3.12896 D73 -0.00002 0.00000 0.00000 0.00005 0.00006 0.00004 D74 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D75 2.10140 -0.00002 0.00001 -0.00006 -0.00005 2.10135 D76 -2.10817 0.00000 0.00001 0.00014 0.00014 -2.10802 D77 -2.10148 0.00002 -0.00003 0.00011 0.00007 -2.10140 D78 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00003 D79 2.07357 0.00002 -0.00002 0.00023 0.00021 2.07378 D80 2.10810 0.00000 -0.00003 -0.00010 -0.00012 2.10797 D81 -2.07366 -0.00002 -0.00001 -0.00018 -0.00018 -2.07384 D82 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 D83 -0.02233 -0.00001 -0.00013 -0.00018 -0.00031 -0.02265 D84 3.13494 0.00000 0.00000 -0.00010 -0.00010 3.13484 D85 0.02233 0.00001 0.00013 0.00019 0.00032 0.02264 D86 -3.13495 0.00000 0.00000 0.00010 0.00010 -3.13484 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-3.228925D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5492 -DE/DX = 0.0 ! ! R3 R(1,5) 1.121 -DE/DX = 0.0 ! ! R4 R(1,19) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.5044 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5351 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5361 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5044 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5351 -DE/DX = 0.0 ! ! R12 R(4,6) 1.121 -DE/DX = 0.0 ! ! R13 R(4,20) 1.511 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0931 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3443 -DE/DX = -0.0003 ! ! R16 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1192 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1206 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5253 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.1192 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1206 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3985 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2199 -DE/DX = -0.0002 ! ! R24 R(20,21) 1.3985 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2199 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 109.5805 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.7059 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.1943 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2693 -DE/DX = 0.0 ! ! A5 A(4,1,19) 104.1121 -DE/DX = 0.0 ! ! A6 A(5,1,19) 108.891 -DE/DX = 0.0 ! ! A7 A(1,2,7) 106.646 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.3501 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.6738 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.6262 -DE/DX = 0.0 ! ! A11 A(7,2,16) 107.4634 -DE/DX = 0.0 ! ! A12 A(12,2,16) 110.8974 -DE/DX = 0.0 ! ! A13 A(4,3,9) 106.6455 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.3502 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.6735 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.6261 -DE/DX = 0.0 ! ! A17 A(9,3,13) 107.4642 -DE/DX = 0.0 ! ! A18 A(11,3,13) 110.8973 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5802 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.2695 -DE/DX = 0.0 ! ! A21 A(1,4,20) 104.1121 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.7057 -DE/DX = 0.0 ! ! A23 A(3,4,20) 113.1943 -DE/DX = 0.0 ! ! A24 A(6,4,20) 108.8912 -DE/DX = 0.0 ! ! A25 A(2,7,8) 119.6493 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.2238 -DE/DX = 0.0 ! ! A27 A(8,7,9) 126.1228 -DE/DX = -0.0001 ! ! A28 A(3,9,7) 114.2239 -DE/DX = 0.0 ! ! A29 A(3,9,10) 119.6493 -DE/DX = 0.0 ! ! A30 A(7,9,10) 126.1227 -DE/DX = -0.0001 ! ! A31 A(3,13,14) 109.062 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.3267 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0689 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6044 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.3234 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.4053 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0687 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0614 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.3272 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.3233 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.4055 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6046 -DE/DX = 0.0 ! ! A43 A(1,19,21) 111.0624 -DE/DX = 0.0 ! ! A44 A(1,19,22) 133.2286 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.7008 -DE/DX = 0.0 ! ! A46 A(4,20,21) 111.0625 -DE/DX = 0.0 ! ! A47 A(4,20,23) 133.2286 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.7009 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.635 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -55.8826 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.5098 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 59.6915 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 66.5542 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -56.0731 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -177.8718 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -171.6012 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 65.7716 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -56.0271 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 121.4995 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) -121.3638 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.5016 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0012 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) 117.1356 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 121.3621 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -117.1375 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) -0.0008 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 119.6861 -DE/DX = 0.0 ! ! D20 D(2,1,19,22) -61.4249 -DE/DX = 0.0 ! ! D21 D(4,1,19,21) 0.7607 -DE/DX = 0.0 ! ! D22 D(4,1,19,22) 179.6497 -DE/DX = 0.0 ! ! D23 D(5,1,19,21) -118.0139 -DE/DX = 0.0 ! ! D24 D(5,1,19,22) 60.8751 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -121.8943 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 58.7963 -DE/DX = 0.0 ! ! D27 D(12,2,7,8) -0.7063 -DE/DX = 0.0 ! ! D28 D(12,2,7,9) 179.9844 -DE/DX = 0.0 ! ! D29 D(16,2,7,8) 121.7212 -DE/DX = 0.0 ! ! D30 D(16,2,7,9) -57.5881 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) -59.993 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 178.8456 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) 61.4399 -DE/DX = 0.0 ! ! D34 D(7,2,16,13) 55.0508 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) -66.1106 -DE/DX = 0.0 ! ! D36 D(7,2,16,18) 176.4837 -DE/DX = 0.0 ! ! D37 D(12,2,16,13) 178.5427 -DE/DX = 0.0 ! ! D38 D(12,2,16,17) 57.3813 -DE/DX = 0.0 ! ! D39 D(12,2,16,18) -60.0244 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 55.8839 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -66.5527 -DE/DX = 0.0 ! ! D42 D(9,3,4,20) 171.6024 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) 178.5109 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 56.0742 -DE/DX = 0.0 ! ! D45 D(11,3,4,20) -65.7706 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -59.6906 -DE/DX = 0.0 ! ! D47 D(13,3,4,6) 177.8727 -DE/DX = 0.0 ! ! D48 D(13,3,4,20) 56.0279 -DE/DX = 0.0 ! ! D49 D(4,3,9,7) -58.797 -DE/DX = 0.0 ! ! D50 D(4,3,9,10) 121.8949 -DE/DX = 0.0 ! ! D51 D(11,3,9,7) -179.9848 -DE/DX = 0.0 ! ! D52 D(11,3,9,10) 0.7071 -DE/DX = 0.0 ! ! D53 D(13,3,9,7) 57.5873 -DE/DX = 0.0 ! ! D54 D(13,3,9,10) -121.7209 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -178.8427 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -61.4372 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 59.9953 -DE/DX = 0.0 ! ! D58 D(9,3,13,14) 66.1139 -DE/DX = 0.0 ! ! D59 D(9,3,13,15) -176.4807 -DE/DX = 0.0 ! ! D60 D(9,3,13,16) -55.0482 -DE/DX = 0.0 ! ! D61 D(11,3,13,14) -57.3784 -DE/DX = 0.0 ! ! D62 D(11,3,13,15) 60.0271 -DE/DX = 0.0 ! ! D63 D(11,3,13,16) -178.5405 -DE/DX = 0.0 ! ! D64 D(1,4,20,21) -0.7594 -DE/DX = 0.0 ! ! D65 D(1,4,20,23) -179.6484 -DE/DX = 0.0 ! ! D66 D(3,4,20,21) -119.6844 -DE/DX = 0.0 ! ! D67 D(3,4,20,23) 61.4267 -DE/DX = 0.0 ! ! D68 D(6,4,20,21) 118.0156 -DE/DX = 0.0 ! ! D69 D(6,4,20,23) -60.8733 -DE/DX = 0.0 ! ! D70 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D71 D(2,7,9,10) 179.2558 -DE/DX = 0.0 ! ! D72 D(8,7,9,3) -179.2567 -DE/DX = 0.0 ! ! D73 D(8,7,9,10) -0.0011 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0017 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.4016 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.789 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.4059 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0026 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8068 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.785 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8118 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0023 -DE/DX = 0.0 ! ! D83 D(1,19,21,20) -1.2797 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 179.6187 -DE/DX = 0.0 ! ! D85 D(4,20,21,19) 1.2791 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -179.6192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247598 -0.774607 -0.823787 2 6 0 1.003527 -1.289320 -0.096220 3 6 0 1.003368 1.289479 -0.096223 4 6 0 -0.247689 0.774613 -0.823802 5 1 0 -0.271655 -1.181248 -1.868111 6 1 0 -0.271772 1.181235 -1.868132 7 6 0 2.188553 -0.671998 -0.787436 8 1 0 2.956968 -1.316326 -1.222349 9 6 0 2.188468 0.672301 -0.787438 10 1 0 2.956812 1.316722 -1.222339 11 1 0 1.030092 2.407171 -0.112169 12 1 0 1.030384 -2.407009 -0.112168 13 6 0 0.985146 0.762718 1.345534 14 1 0 1.883494 1.151503 1.888110 15 1 0 0.076065 1.153371 1.871663 16 6 0 0.985265 -0.762561 1.345537 17 1 0 1.883700 -1.151202 1.888074 18 1 0 0.076269 -1.153357 1.871703 19 6 0 -1.535939 -1.143095 -0.125502 20 6 0 -1.536082 1.142963 -0.125542 21 8 0 -2.252532 -0.000104 0.243128 22 8 0 -2.060355 -2.208892 0.152590 23 8 0 -2.060636 2.208704 0.152504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536098 0.000000 3 C 2.520856 2.578800 0.000000 4 C 1.549219 2.520860 1.536100 0.000000 5 H 1.120959 2.185719 3.296933 2.217329 0.000000 6 H 2.217331 3.296923 2.185718 1.120958 2.362483 7 C 2.438581 1.504378 2.393706 2.833598 2.734926 8 H 3.274378 2.254956 3.446002 3.847166 3.295340 9 C 2.833598 2.393705 1.504377 2.438576 3.264308 10 H 3.847174 3.446002 2.254955 3.274377 4.132781 11 H 3.501800 3.696621 1.118125 2.191892 4.201741 12 H 2.191889 1.118125 3.696621 3.501801 2.506219 13 C 2.930696 2.507959 1.535080 2.495204 3.960564 14 H 3.950423 3.266425 2.175141 3.469648 4.918902 15 H 3.329761 3.271008 2.179677 2.741132 4.422360 16 C 2.495208 1.535081 2.507961 2.930718 3.476015 17 H 3.469646 2.175134 3.266396 3.950424 4.330749 18 H 2.741169 2.179682 3.271038 3.329829 3.756067 19 C 1.511029 2.543841 3.516583 2.413465 2.153266 20 C 2.413465 3.516600 2.543843 1.511028 3.168167 21 O 2.399567 3.518402 3.518390 2.399567 3.126708 22 O 2.509298 3.208566 4.656921 3.624969 2.887687 23 O 3.624969 4.656945 3.208577 2.509297 4.333026 6 7 8 9 10 6 H 0.000000 7 C 3.264288 0.000000 8 H 4.132749 1.093055 0.000000 9 C 2.734903 1.344298 2.175862 0.000000 10 H 3.295324 2.175861 2.633049 1.093056 0.000000 11 H 2.506227 3.358467 4.337025 2.192624 2.476653 12 H 4.201728 2.192625 2.476654 3.358467 4.337025 13 C 3.476010 2.838337 3.847666 2.450659 3.284564 14 H 4.330752 3.252194 4.113087 2.735179 3.294572 15 H 3.756040 3.855565 4.896112 3.429941 4.230631 16 C 3.960575 2.450648 3.284556 2.838329 3.847650 17 H 4.918883 2.735128 3.294526 3.252140 4.113015 18 H 4.422422 3.429937 4.230619 3.855573 4.896113 19 C 3.168183 3.812077 4.628098 4.195835 5.238184 20 C 2.153268 4.195842 5.238186 3.812074 4.628094 21 O 3.126722 4.608333 5.569466 4.608327 5.569461 22 O 4.333048 4.615075 5.278320 5.218949 6.284295 23 O 2.887680 5.218960 6.284299 4.615075 5.278316 11 12 13 14 15 11 H 0.000000 12 H 4.814180 0.000000 13 C 2.197986 3.489142 0.000000 14 H 2.511198 4.170362 1.119184 0.000000 15 H 2.533332 4.186003 1.120647 1.807505 0.000000 16 C 3.489143 2.197987 1.525280 2.182853 2.185006 17 H 4.170329 2.511209 2.182852 2.302706 2.928971 18 H 4.186035 2.533322 2.185007 2.928944 2.306728 19 C 4.380534 2.860711 3.485964 4.583922 3.443978 20 C 2.860708 4.380551 2.943678 3.968422 2.566701 21 O 4.086175 4.086192 3.504248 4.597704 3.066757 22 O 5.561384 3.108378 4.419125 5.464269 4.338700 23 O 3.108382 5.561409 3.576449 4.436910 2.938491 16 17 18 19 20 16 C 0.000000 17 H 1.119185 0.000000 18 H 1.120645 1.807507 0.000000 19 C 2.943677 3.968437 2.566739 0.000000 20 C 3.486013 4.583967 3.444089 2.286058 0.000000 21 O 3.504279 4.597748 3.066849 1.398507 1.398506 22 O 3.576422 4.436912 2.938480 1.219947 3.403990 23 O 4.419192 5.464336 4.338832 3.403991 1.219947 21 22 23 21 O 0.000000 22 O 2.218980 0.000000 23 O 2.218980 4.417596 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 0.087901 0.774599 -0.825901 2 6 0 -1.122917 1.289389 -0.033118 3 6 0 -1.122883 -1.289410 -0.033069 4 6 0 0.087917 -0.774620 -0.825885 5 1 0 0.056646 1.181218 -1.870044 6 1 0 0.056648 -1.181265 -1.870016 7 6 0 -2.342912 0.672111 -0.660599 8 1 0 -3.133247 1.316468 -1.054228 9 6 0 -2.342892 -0.672188 -0.660575 10 1 0 -3.133218 -1.316581 -1.054166 11 1 0 -1.150466 -2.407101 -0.047552 12 1 0 -1.150527 2.407079 -0.047647 13 6 0 -1.028317 -0.762621 1.405688 14 1 0 -1.896693 -1.151350 1.995082 15 1 0 -0.092671 -1.153307 1.882951 16 6 0 -1.028362 0.762659 1.405662 17 1 0 -1.896790 1.151355 1.995003 18 1 0 -0.092761 1.153421 1.882948 19 6 0 1.411428 1.143038 -0.196825 20 6 0 1.411460 -1.143019 -0.196819 21 8 0 2.146481 0.000020 0.133370 22 8 0 1.949886 2.208815 0.053084 23 8 0 1.949950 -2.208781 0.053085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961635 0.9030645 0.6743222 ********************************************************************** 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 -- -1.59337 -1.48290 -1.45379 -1.37365 -1.21545 Alpha occ. eigenvalues -- -1.21097 -1.17969 -0.97501 -0.90159 -0.87235 Alpha occ. eigenvalues -- -0.84117 -0.79485 -0.69155 -0.68125 -0.66652 Alpha occ. eigenvalues -- -0.66008 -0.63041 -0.59975 -0.58577 -0.56730 Alpha occ. eigenvalues -- -0.55268 -0.54983 -0.53139 -0.51676 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46003 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38784 Alpha virt. eigenvalues -- 0.00600 0.01994 0.03489 0.05508 0.07886 Alpha virt. eigenvalues -- 0.08988 0.09104 0.10258 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12751 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14961 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16075 0.16577 0.16663 0.17931 0.18792 Alpha virt. eigenvalues -- 0.19313 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136850 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066970 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066969 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136851 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857653 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857652 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.163564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854427 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163565 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854427 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877500 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877500 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901350 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902766 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164487 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901351 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902764 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694814 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694814 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249312 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254963 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254963 Mulliken charges: 1 1 C -0.136850 2 C -0.066970 3 C -0.066969 4 C -0.136851 5 H 0.142347 6 H 0.142348 7 C -0.163564 8 H 0.145573 9 C -0.163565 10 H 0.145573 11 H 0.122500 12 H 0.122500 13 C -0.164487 14 H 0.098650 15 H 0.097234 16 C -0.164487 17 H 0.098649 18 H 0.097236 19 C 0.305186 20 C 0.305186 21 O -0.249312 22 O -0.254963 23 O -0.254963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005497 2 C 0.055530 3 C 0.055530 4 C 0.005496 7 C -0.017991 9 C -0.017992 13 C 0.031397 16 C 0.031398 19 C 0.305186 20 C 0.305186 21 O -0.249312 22 O -0.254963 23 O -0.254963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9906 Y= -0.0001 Z= -1.6551 Tot= 5.2579 N-N= 4.753629544592D+02 E-N=-8.523374090267D+02 KE=-4.740195878616D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RAM1|ZDO|C10H10O3|KL1713|15-Oct-20 15|0||# opt am1 geom=connectivity integral=grid=ultrafine||opt_exo_am1 semi||0,1|C,-0.2475976231,-0.7746068113,-0.8237869604|C,1.0035270013,- 1.2893204907,-0.096220431|C,1.0033683571,1.2894791037,-0.0962226397|C, -0.2476887826,0.7746125021,-0.823801589|H,-0.2716551669,-1.1812478371, -1.8681111215|H,-0.2717722479,1.1812348887,-1.8681318219|C,2.188552916 7,-0.6719977871,-0.7874357019|H,2.9569679683,-1.3163262574,-1.22234879 57|C,2.1884684221,0.6723006631,-0.7874381589|H,2.9568123327,1.31672239 72,-1.2223392741|H,1.0300915642,2.4071710564,-0.1121692101|H,1.0303838 179,-2.4070091606,-0.1121681088|C,0.9851460657,0.7627183605,1.34553416 23|H,1.883494451,1.151503371,1.8881103184|H,0.0760654554,1.1533711428, 1.8716632477|C,0.9852648821,-0.7625613552,1.3455370173|H,1.8837001282, -1.1512021984,1.8880744437|H,0.0762689621,-1.1533570124,1.871702718|C, -1.5359390261,-1.143094804,-0.1255024545|C,-1.5360821595,1.1429629134, -0.1255417324|O,-2.2525317974,-0.0001043071,0.243128147|O,-2.060355485 7,-2.2088917823,0.1525900028|O,-2.0606362255,2.2087044649,0.1525039828 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1599092|RMSD=3.064e-009|RMS F=7.025e-005|Dipole=1.9262036,0.0001017,-0.7542303|PG=C01 [X(C10H10O3) ]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 18:55:42 2015.