Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\End o\KK_endo_frozen_DER.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 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; 1/5=1,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- KK_endo_AM1_1_2A_der -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95042 -0.67925 -1.46604 C -1.25703 -1.33882 -0.21388 C -2.40316 -0.76168 0.56019 C -2.4027 0.76364 0.55914 C -1.256 1.33889 -0.21541 C -0.94991 0.67766 -1.46684 H -0.66125 -1.28051 -2.33886 H -1.13861 -2.43423 -0.16447 H -3.36176 -1.13472 0.1069 H -3.36085 1.13662 0.10487 H -1.1364 2.43424 -0.16715 H -0.6601 1.27771 -2.34027 H -2.37184 1.14521 1.61356 H -2.37229 -1.14188 1.61513 C 1.49019 -1.14178 0.22233 C 0.25433 -0.73481 0.94843 C 0.25458 0.73525 0.94812 C 1.49064 1.14154 0.22199 H 0.0011 -1.28796 1.86306 H 0.00089 1.28912 1.86211 O 1.99261 -2.21541 -0.07083 O 1.99397 2.21484 -0.07084 O 2.19317 -0.00035 -0.20121 Add virtual bond connecting atoms C16 and C2 Dist= 3.78D+00. Add virtual bond connecting atoms C17 and C5 Dist= 3.78D+00. The following ModRedundant input section has been read: B 2 16 D B 5 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4481 estimate D2E/DX2 ! ! R2 R(1,6) 1.3569 estimate D2E/DX2 ! ! R3 R(1,7) 1.0986 estimate D2E/DX2 ! ! R4 R(2,3) 1.4986 estimate D2E/DX2 ! ! R5 R(2,8) 1.1029 estimate D2E/DX2 ! ! R6 R(2,16) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.5253 estimate D2E/DX2 ! ! R8 R(3,9) 1.1241 estimate D2E/DX2 ! ! R9 R(3,14) 1.1218 estimate D2E/DX2 ! ! R10 R(4,5) 1.4986 estimate D2E/DX2 ! ! R11 R(4,10) 1.1241 estimate D2E/DX2 ! ! R12 R(4,13) 1.1218 estimate D2E/DX2 ! ! R13 R(5,6) 1.4481 estimate D2E/DX2 ! ! R14 R(5,11) 1.1029 estimate D2E/DX2 ! ! R15 R(5,17) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R16 R(6,12) 1.0986 estimate D2E/DX2 ! ! R17 R(15,16) 1.49 estimate D2E/DX2 ! ! R18 R(15,21) 1.2211 estimate D2E/DX2 ! ! R19 R(15,23) 1.4058 estimate D2E/DX2 ! ! R20 R(16,17) 1.4701 estimate D2E/DX2 ! ! R21 R(16,19) 1.0985 estimate D2E/DX2 ! ! R22 R(17,18) 1.49 estimate D2E/DX2 ! ! R23 R(17,20) 1.0984 estimate D2E/DX2 ! ! R24 R(18,22) 1.2211 estimate D2E/DX2 ! ! R25 R(18,23) 1.4059 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1335 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.5668 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.1425 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.6681 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.9292 estimate D2E/DX2 ! ! A6 A(1,2,16) 101.8273 estimate D2E/DX2 ! ! A7 A(3,2,8) 116.1985 estimate D2E/DX2 ! ! A8 A(3,2,16) 99.2913 estimate D2E/DX2 ! ! A9 A(8,2,16) 101.1149 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6146 estimate D2E/DX2 ! ! A11 A(2,3,9) 108.4281 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.5221 estimate D2E/DX2 ! ! A13 A(4,3,9) 109.3804 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.85 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.8709 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.6093 estimate D2E/DX2 ! ! A17 A(3,4,10) 109.3801 estimate D2E/DX2 ! ! A18 A(3,4,13) 109.8472 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.4211 estimate D2E/DX2 ! ! A20 A(5,4,13) 109.5243 estimate D2E/DX2 ! ! A21 A(10,4,13) 106.8849 estimate D2E/DX2 ! ! A22 A(4,5,6) 115.6654 estimate D2E/DX2 ! ! A23 A(4,5,11) 116.2055 estimate D2E/DX2 ! ! A24 A(4,5,17) 99.2877 estimate D2E/DX2 ! ! A25 A(6,5,11) 117.929 estimate D2E/DX2 ! ! A26 A(6,5,17) 101.8466 estimate D2E/DX2 ! ! A27 A(11,5,17) 101.0925 estimate D2E/DX2 ! ! A28 A(1,6,5) 117.1312 estimate D2E/DX2 ! ! A29 A(1,6,12) 123.145 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.5656 estimate D2E/DX2 ! ! A31 A(16,15,21) 134.2987 estimate D2E/DX2 ! ! A32 A(16,15,23) 109.8645 estimate D2E/DX2 ! ! A33 A(21,15,23) 115.8363 estimate D2E/DX2 ! ! A34 A(2,16,15) 105.135 estimate D2E/DX2 ! ! A35 A(2,16,17) 107.5782 estimate D2E/DX2 ! ! A36 A(2,16,19) 99.068 estimate D2E/DX2 ! ! A37 A(15,16,17) 105.8358 estimate D2E/DX2 ! ! A38 A(15,16,19) 117.3497 estimate D2E/DX2 ! ! A39 A(17,16,19) 120.25 estimate D2E/DX2 ! ! A40 A(5,17,16) 107.5668 estimate D2E/DX2 ! ! A41 A(5,17,18) 105.1144 estimate D2E/DX2 ! ! A42 A(5,17,20) 99.059 estimate D2E/DX2 ! ! A43 A(16,17,18) 105.8378 estimate D2E/DX2 ! ! A44 A(16,17,20) 120.2675 estimate D2E/DX2 ! ! A45 A(18,17,20) 117.3611 estimate D2E/DX2 ! ! A46 A(17,18,22) 134.3048 estimate D2E/DX2 ! ! A47 A(17,18,23) 109.8618 estimate D2E/DX2 ! ! A48 A(22,18,23) 115.833 estimate D2E/DX2 ! ! A49 A(15,23,18) 108.596 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 43.4762 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -172.5102 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -63.0023 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -140.9365 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 3.0772 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 112.5851 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0022 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 175.4022 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -175.4137 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0137 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -41.5469 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 79.6315 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -164.0924 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 173.8047 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -65.0169 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 51.2593 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 66.4551 estimate D2E/DX2 ! ! D18 D(16,2,3,9) -172.3665 estimate D2E/DX2 ! ! D19 D(16,2,3,14) -56.0904 estimate D2E/DX2 ! ! D20 D(1,2,16,15) -56.163 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 56.3083 estimate D2E/DX2 ! ! D22 D(1,2,16,19) -177.8393 estimate D2E/DX2 ! ! D23 D(3,2,16,15) -175.0246 estimate D2E/DX2 ! ! D24 D(3,2,16,17) -62.5533 estimate D2E/DX2 ! ! D25 D(3,2,16,19) 63.2991 estimate D2E/DX2 ! ! D26 D(8,2,16,15) 65.7633 estimate D2E/DX2 ! ! D27 D(8,2,16,17) 178.2346 estimate D2E/DX2 ! ! D28 D(8,2,16,19) -55.913 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -0.0158 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.6054 estimate D2E/DX2 ! ! D31 D(2,3,4,13) -122.374 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.6494 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.0282 estimate D2E/DX2 ! ! D34 D(9,3,4,13) 116.9924 estimate D2E/DX2 ! ! D35 D(14,3,4,5) 122.3452 estimate D2E/DX2 ! ! D36 D(14,3,4,10) -117.0336 estimate D2E/DX2 ! ! D37 D(14,3,4,13) -0.013 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 41.5737 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -173.7716 estimate D2E/DX2 ! ! D40 D(3,4,5,17) -66.4477 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -79.5963 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 65.0585 estimate D2E/DX2 ! ! D43 D(10,4,5,17) 172.3823 estimate D2E/DX2 ! ! D44 D(13,4,5,6) 164.1136 estimate D2E/DX2 ! ! D45 D(13,4,5,11) -51.2317 estimate D2E/DX2 ! ! D46 D(13,4,5,17) 56.0922 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -43.4896 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 140.9382 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 172.4877 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -3.0845 estimate D2E/DX2 ! ! D51 D(17,5,6,1) 62.9946 estimate D2E/DX2 ! ! D52 D(17,5,6,12) -112.5777 estimate D2E/DX2 ! ! D53 D(4,5,17,16) 62.6121 estimate D2E/DX2 ! ! D54 D(4,5,17,18) 175.0714 estimate D2E/DX2 ! ! D55 D(4,5,17,20) -63.2507 estimate D2E/DX2 ! ! D56 D(6,5,17,16) -56.2513 estimate D2E/DX2 ! ! D57 D(6,5,17,18) 56.208 estimate D2E/DX2 ! ! D58 D(6,5,17,20) 177.8858 estimate D2E/DX2 ! ! D59 D(11,5,17,16) -178.1761 estimate D2E/DX2 ! ! D60 D(11,5,17,18) -65.7168 estimate D2E/DX2 ! ! D61 D(11,5,17,20) 55.961 estimate D2E/DX2 ! ! D62 D(21,15,16,2) -66.4102 estimate D2E/DX2 ! ! D63 D(21,15,16,17) 179.8915 estimate D2E/DX2 ! ! D64 D(21,15,16,19) 42.4777 estimate D2E/DX2 ! ! D65 D(23,15,16,2) 113.3109 estimate D2E/DX2 ! ! D66 D(23,15,16,17) -0.3874 estimate D2E/DX2 ! ! D67 D(23,15,16,19) -137.8012 estimate D2E/DX2 ! ! D68 D(16,15,23,18) 0.6455 estimate D2E/DX2 ! ! D69 D(21,15,23,18) -179.5763 estimate D2E/DX2 ! ! D70 D(2,16,17,5) -0.0338 estimate D2E/DX2 ! ! D71 D(2,16,17,18) -112.0028 estimate D2E/DX2 ! ! D72 D(2,16,17,20) 112.0508 estimate D2E/DX2 ! ! D73 D(15,16,17,5) 111.9625 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -0.0064 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -135.9529 estimate D2E/DX2 ! ! D76 D(19,16,17,5) -112.1284 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 135.9026 estimate D2E/DX2 ! ! D78 D(19,16,17,20) -0.0438 estimate D2E/DX2 ! ! D79 D(5,17,18,22) 66.4891 estimate D2E/DX2 ! ! D80 D(5,17,18,23) -113.2793 estimate D2E/DX2 ! ! D81 D(16,17,18,22) -179.8333 estimate D2E/DX2 ! ! D82 D(16,17,18,23) 0.3983 estimate D2E/DX2 ! ! D83 D(20,17,18,22) -42.38 estimate D2E/DX2 ! ! D84 D(20,17,18,23) 137.8516 estimate D2E/DX2 ! ! D85 D(17,18,23,15) -0.6497 estimate D2E/DX2 ! ! D86 D(22,18,23,15) 179.5344 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950420 -0.679250 -1.466041 2 6 0 -1.257034 -1.338819 -0.213875 3 6 0 -2.403156 -0.761681 0.560186 4 6 0 -2.402698 0.763641 0.559141 5 6 0 -1.255996 1.338892 -0.215408 6 6 0 -0.949913 0.677660 -1.466842 7 1 0 -0.661249 -1.280512 -2.338862 8 1 0 -1.138609 -2.434232 -0.164473 9 1 0 -3.361762 -1.134715 0.106897 10 1 0 -3.360846 1.136621 0.104873 11 1 0 -1.136395 2.434236 -0.167152 12 1 0 -0.660095 1.277708 -2.340272 13 1 0 -2.371841 1.145208 1.613562 14 1 0 -2.372288 -1.141882 1.615132 15 6 0 1.490193 -1.141779 0.222328 16 6 0 0.254329 -0.734814 0.948430 17 6 0 0.254575 0.735247 0.948119 18 6 0 1.490643 1.141537 0.221993 19 1 0 0.001098 -1.287960 1.863059 20 1 0 0.000890 1.289123 1.862107 21 8 0 1.992607 -2.215411 -0.070832 22 8 0 1.993971 2.214841 -0.070840 23 8 0 2.193167 -0.000354 -0.201210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448089 0.000000 3 C 2.494560 1.498617 0.000000 4 C 2.879654 2.516036 1.525323 0.000000 5 C 2.393816 2.677711 2.515935 1.498588 0.000000 6 C 1.356910 2.393833 2.879663 2.494510 1.448103 7 H 1.098614 2.207698 3.421682 3.950902 3.424041 8 H 2.193048 1.102903 2.218477 3.513963 3.775293 9 H 2.914816 2.138792 1.124078 2.174416 3.264485 10 H 3.402251 3.264265 2.174403 1.124064 2.138665 11 H 3.378682 3.775272 3.513913 2.218537 1.102910 12 H 2.162926 3.424049 3.950952 3.421626 2.207689 13 H 3.851368 3.279133 2.178717 1.121762 2.151222 14 H 3.424815 2.151242 1.121791 2.178775 3.278905 15 C 3.003517 2.788612 3.926422 4.347260 3.726512 16 C 2.698921 1.999998 2.685829 3.075176 2.817065 17 C 3.046471 2.817258 3.074869 2.685742 2.000002 18 C 3.481884 3.727181 4.347216 3.926140 2.788242 19 H 3.515511 2.428814 2.784759 3.418699 3.577801 20 H 3.981966 3.577451 3.417636 2.784077 2.428642 21 O 3.601085 3.368835 4.672713 5.346992 4.817405 22 O 4.357957 4.818506 5.347205 4.672639 3.369046 23 O 3.455841 3.700748 4.720755 4.720571 3.700067 6 7 8 9 10 6 C 0.000000 7 H 2.162910 0.000000 8 H 3.378705 2.507372 0.000000 9 H 3.402701 3.646336 2.589362 0.000000 10 H 2.914367 4.370606 4.214484 2.271337 0.000000 11 H 2.193064 4.329138 4.868469 4.214827 2.589591 12 H 1.098604 2.558220 4.329154 4.371204 3.645915 13 H 3.424817 4.942864 4.182662 2.906550 1.803981 14 H 3.851291 4.310562 2.521731 1.803852 2.906837 15 C 3.481059 3.347782 2.954767 4.853333 5.360735 16 C 3.046116 3.455771 2.463097 3.734195 4.157324 17 C 2.699287 3.963113 3.636540 4.157200 3.734091 18 C 3.003941 4.129762 4.455160 5.361008 4.852905 19 H 3.982000 4.253810 2.593021 3.796895 4.502496 20 H 3.515653 4.968862 4.389631 4.501464 3.796366 21 O 4.356275 3.613994 3.140249 5.465232 6.318738 22 O 3.602528 4.940810 5.606755 6.319414 5.465117 23 O 3.455500 3.788938 4.126238 5.677934 5.677452 11 12 13 14 15 11 H 0.000000 12 H 2.507364 0.000000 13 H 2.521678 4.310503 0.000000 14 H 4.182413 4.942796 2.287090 0.000000 15 C 4.454048 4.128507 4.699058 4.105930 0.000000 16 C 3.636140 3.962572 3.297522 2.740312 1.490035 17 C 2.462761 3.456068 2.740246 3.296806 2.361514 18 C 2.953614 3.348047 4.105516 4.698625 2.283316 19 H 4.389805 4.968684 3.407843 2.390767 2.220534 20 H 2.592796 4.254059 2.390050 3.406282 3.288797 21 O 5.605279 4.938529 5.760152 4.800755 1.221085 22 O 3.139523 3.615606 4.800171 5.759714 3.406851 23 O 4.124848 3.788157 5.044304 5.044359 1.405847 16 17 18 19 20 16 C 0.000000 17 C 1.470061 0.000000 18 C 2.361541 1.490032 0.000000 19 H 1.098473 2.234890 3.288510 0.000000 20 H 2.235030 1.098412 2.220612 2.577084 0.000000 21 O 2.500535 3.572870 3.406878 2.926809 4.470453 22 O 3.572917 2.500595 1.221095 4.470025 2.926706 23 O 2.370695 2.370696 1.405900 3.274798 3.275073 21 22 23 21 O 0.000000 22 O 4.430253 0.000000 23 O 2.227937 2.227950 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 -0.950420 0.679250 1.466041 2 6 0 -1.257034 1.338819 0.213875 3 6 0 -2.403156 0.761681 -0.560186 4 6 0 -2.402698 -0.763641 -0.559141 5 6 0 -1.255996 -1.338892 0.215408 6 6 0 -0.949913 -0.677660 1.466842 7 1 0 -0.661249 1.280512 2.338862 8 1 0 -1.138609 2.434232 0.164473 9 1 0 -3.361762 1.134715 -0.106897 10 1 0 -3.360846 -1.136621 -0.104873 11 1 0 -1.136395 -2.434236 0.167152 12 1 0 -0.660095 -1.277708 2.340272 13 1 0 -2.371841 -1.145208 -1.613562 14 1 0 -2.372288 1.141882 -1.615132 15 6 0 1.490193 1.141779 -0.222328 16 6 0 0.254329 0.734814 -0.948430 17 6 0 0.254575 -0.735247 -0.948119 18 6 0 1.490643 -1.141537 -0.221993 19 1 0 0.001098 1.287960 -1.863059 20 1 0 0.000890 -1.289123 -1.862107 21 8 0 1.992607 2.215411 0.070832 22 8 0 1.993971 -2.214841 0.070840 23 8 0 2.193167 0.000354 0.201210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630075 0.8415503 0.6425453 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3968766324 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) = -0.695135122457E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9985 ********************************************************************** 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 -- -1.54813 -1.45912 -1.43925 -1.36291 -1.21651 Alpha occ. eigenvalues -- -1.19376 -1.17318 -0.97172 -0.87962 -0.87677 Alpha occ. eigenvalues -- -0.83447 -0.80057 -0.67801 -0.65816 -0.65811 Alpha occ. eigenvalues -- -0.64347 -0.62741 -0.60037 -0.57933 -0.56473 Alpha occ. eigenvalues -- -0.55286 -0.54047 -0.53459 -0.52924 -0.52339 Alpha occ. eigenvalues -- -0.48477 -0.47464 -0.45567 -0.45101 -0.44539 Alpha occ. eigenvalues -- -0.42596 -0.42209 -0.37418 -0.36882 Alpha virt. eigenvalues -- -0.01741 -0.00230 0.02328 0.06054 0.07094 Alpha virt. eigenvalues -- 0.07180 0.10046 0.10992 0.11427 0.11651 Alpha virt. eigenvalues -- 0.11733 0.12601 0.12830 0.12850 0.14027 Alpha virt. eigenvalues -- 0.14600 0.14656 0.14925 0.15137 0.15444 Alpha virt. eigenvalues -- 0.15480 0.15875 0.16753 0.18021 0.19033 Alpha virt. eigenvalues -- 0.19914 0.23090 0.23479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155414 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.037185 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149632 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149602 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.037267 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155455 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847791 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866918 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902259 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866922 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847792 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.907069 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.907080 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684192 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207770 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207813 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684188 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.845207 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.845168 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.267847 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267837 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257329 Mulliken charges: 1 1 C -0.155414 2 C -0.037185 3 C -0.149632 4 C -0.149602 5 C -0.037267 6 C -0.155455 7 H 0.152209 8 H 0.133082 9 H 0.097736 10 H 0.097741 11 H 0.133078 12 H 0.152208 13 H 0.092931 14 H 0.092920 15 C 0.315808 16 C -0.207770 17 C -0.207813 18 C 0.315812 19 H 0.154793 20 H 0.154832 21 O -0.267847 22 O -0.267837 23 O -0.257329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003204 2 C 0.095897 3 C 0.041024 4 C 0.041070 5 C 0.095811 6 C -0.003246 15 C 0.315808 16 C -0.052977 17 C -0.052982 18 C 0.315812 21 O -0.267847 22 O -0.267837 23 O -0.257329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1382 Y= -0.0013 Z= -1.7385 Tot= 6.3797 N-N= 4.673968766324D+02 E-N=-8.371575736374D+02 KE=-4.707785754908D+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 -0.000009036 0.000047661 0.000062240 2 6 0.036751085 0.014703074 0.028209624 3 6 -0.000006374 0.000126685 -0.000166939 4 6 0.000002153 -0.000157030 -0.000186785 5 6 0.036746703 -0.014658933 0.028222119 6 6 0.000021393 -0.000044023 0.000099626 7 1 -0.000005482 0.000007418 -0.000007295 8 1 0.000025111 0.000017363 0.000024314 9 1 0.000017292 -0.000016730 0.000032896 10 1 0.000002512 0.000021584 0.000048267 11 1 0.000002938 -0.000015748 0.000014068 12 1 -0.000013633 -0.000007132 -0.000015494 13 1 0.000031298 0.000020345 0.000091816 14 1 0.000045519 -0.000007460 0.000082294 15 6 -0.000012187 -0.000005719 -0.000063462 16 6 -0.036871425 -0.014526439 -0.028227760 17 6 -0.036862224 0.014503853 -0.028376501 18 6 0.000057687 -0.000011882 0.000008038 19 1 0.000063251 -0.000074920 0.000022949 20 1 0.000076155 0.000077077 0.000058490 21 8 0.000008214 -0.000024173 0.000027921 22 8 -0.000030519 0.000000407 0.000007314 23 8 -0.000040430 0.000024723 0.000032260 ------------------------------------------------------------------- Cartesian Forces: Max 0.036871425 RMS 0.011712883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047523981 RMS 0.005376687 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058713 RMS(Int)= 0.00015144 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949682 -0.679061 -1.465617 2 6 0 -1.256123 -1.338490 -0.213306 3 6 0 -2.402549 -0.761545 0.560491 4 6 0 -2.402602 0.763727 0.559182 5 6 0 -1.256076 1.339012 -0.215482 6 6 0 -0.949594 0.677795 -1.466740 7 1 0 -0.660274 -1.280433 -2.338285 8 1 0 -1.137395 -2.433862 -0.163703 9 1 0 -3.361027 -1.134901 0.107195 10 1 0 -3.360798 1.136496 0.104843 11 1 0 -1.136702 2.434386 -0.167350 12 1 0 -0.659784 1.277773 -2.340221 13 1 0 -2.371886 1.145385 1.613575 14 1 0 -2.371627 -1.141607 1.615485 15 6 0 1.489259 -1.141972 0.221731 16 6 0 0.253366 -0.734997 0.947817 17 6 0 0.254095 0.735167 0.947902 18 6 0 1.490258 1.141366 0.221924 19 1 0 -0.000069 -1.288247 1.862327 20 1 0 0.000497 1.288910 1.861994 21 8 0 1.991542 -2.215628 -0.071571 22 8 0 1.993826 2.214623 -0.070666 23 8 0 2.192513 -0.000594 -0.201504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448115 0.000000 3 C 2.494542 1.498640 0.000000 4 C 2.879657 2.516042 1.525272 0.000000 5 C 2.393603 2.677503 2.515726 1.498526 0.000000 6 C 1.356856 2.393838 2.879660 2.494590 1.448029 7 H 1.098614 2.207700 3.421647 3.950899 3.423852 8 H 2.193067 1.102903 2.218494 3.513955 3.775095 9 H 2.914810 2.138876 1.124078 2.174318 3.264228 10 H 3.402363 3.264419 2.174491 1.124064 2.138569 11 H 3.378465 3.775046 3.513701 2.218435 1.102910 12 H 2.162908 3.424064 3.950971 3.421724 2.207675 13 H 3.851323 3.279033 2.178602 1.121762 2.151272 14 H 3.424773 2.151183 1.121791 2.178769 3.278775 15 C 3.001644 2.786574 3.925004 4.346509 3.726030 16 C 2.697243 1.997741 2.684141 3.074309 2.816593 17 C 3.045356 2.815886 3.073759 2.685137 1.999677 18 C 3.480669 3.725818 4.346222 3.925648 2.787963 19 H 3.513984 2.426612 2.782823 3.417740 3.577336 20 H 3.981049 3.576199 3.416564 2.783527 2.428455 21 O 3.599333 3.367014 4.671391 5.346298 4.816969 22 O 4.357010 4.817378 5.346406 4.672300 3.368906 23 O 3.454228 3.699080 4.719564 4.719948 3.699663 6 7 8 9 10 6 C 0.000000 7 H 2.162857 0.000000 8 H 3.378695 2.507359 0.000000 9 H 3.402668 3.646316 2.589444 0.000000 10 H 2.914479 4.370726 4.214628 2.271398 0.000000 11 H 2.192952 4.328952 4.868249 4.214595 2.589442 12 H 1.098604 2.558206 4.329154 4.371219 3.646063 13 H 3.424894 4.942813 4.182546 2.906420 1.803967 14 H 3.851300 4.310486 2.521658 1.803855 2.906932 15 C 3.480013 3.345646 2.952431 4.851643 5.359863 16 C 3.045190 3.454085 2.460860 3.732346 4.156354 17 C 2.698639 3.962037 3.635196 4.156086 3.733533 18 C 3.003225 4.128506 4.453708 5.359992 4.852471 19 H 3.981156 4.252184 2.590510 3.794738 4.501403 20 H 3.515197 4.967946 4.388312 4.500447 3.795934 21 O 4.355303 3.611745 3.137891 5.463507 6.317863 22 O 3.602025 4.939814 5.605498 6.318655 5.464903 23 O 3.454543 3.787111 4.124380 5.676597 5.676803 11 12 13 14 15 11 H 0.000000 12 H 2.507304 0.000000 13 H 2.521685 4.310605 0.000000 14 H 4.182257 4.942814 2.286993 0.000000 15 C 4.453919 4.127608 4.698688 4.104752 0.000000 16 C 3.636053 3.961853 3.297123 2.738924 1.490053 17 C 2.462813 3.455625 2.739923 3.295810 2.361484 18 C 2.953702 3.347518 4.105224 4.697673 2.283338 19 H 4.389706 4.968006 3.407339 2.388874 2.220596 20 H 2.592986 4.253787 2.389669 3.405166 3.288778 21 O 5.605151 4.937625 5.759828 4.799679 1.221085 22 O 3.139722 3.615276 4.799936 5.758869 3.406878 23 O 4.124800 3.787338 5.043959 5.043286 1.405859 16 17 18 19 20 16 C 0.000000 17 C 1.470164 0.000000 18 C 2.361686 1.490013 0.000000 19 H 1.098473 2.234945 3.288619 0.000000 20 H 2.235143 1.098412 2.220582 2.577157 0.000000 21 O 2.500534 3.572847 3.406880 2.926860 4.470427 22 O 3.573062 2.500587 1.221095 4.470143 2.926684 23 O 2.370776 2.370642 1.405890 3.274884 3.275024 21 22 23 21 O 0.000000 22 O 4.430251 0.000000 23 O 2.227924 2.227955 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 -0.948997 0.679294 1.465772 2 6 0 -1.255679 1.338694 0.213504 3 6 0 -2.402427 0.761899 -0.559928 4 6 0 -2.402747 -0.763372 -0.558518 5 6 0 -1.256102 -1.338808 0.215857 6 6 0 -0.949147 -0.677562 1.466985 7 1 0 -0.659235 1.280673 2.338317 8 1 0 -1.136773 2.434042 0.163795 9 1 0 -3.360710 1.135454 -0.106384 10 1 0 -3.360880 -1.135942 -0.103881 11 1 0 -1.136935 -2.434206 0.167764 12 1 0 -0.659194 -1.277532 2.340422 13 1 0 -2.372399 -1.145105 -1.612894 14 1 0 -2.371739 1.141887 -1.614956 15 6 0 1.489544 1.141665 -0.222302 16 6 0 0.253373 0.734859 -0.948009 17 6 0 0.253844 -0.735305 -0.947996 18 6 0 1.490142 -1.141673 -0.222344 19 1 0 -0.000225 1.288093 -1.862483 20 1 0 -0.000112 -1.289064 -1.861980 21 8 0 1.992099 2.215252 0.070786 22 8 0 1.993605 -2.215000 0.070174 23 8 0 2.192718 0.000191 0.200809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631512 0.8419944 0.6427787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4410878105 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000120 0.000054 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) = -0.697510224753E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 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 -0.000011744 0.000064091 -0.000110871 2 6 0.036898647 0.014740832 0.028407084 3 6 -0.000128772 0.000074940 -0.000188303 4 6 -0.000049370 -0.000153396 -0.000191367 5 6 0.036834820 -0.014569186 0.028379425 6 6 0.000020110 -0.000113984 -0.000017719 7 1 -0.000015069 0.000003477 -0.000012416 8 1 -0.000031542 -0.000023397 -0.000021912 9 1 0.000018123 -0.000021571 0.000035279 10 1 -0.000007474 0.000007508 0.000052271 11 1 0.000008702 -0.000005605 0.000018501 12 1 -0.000025353 -0.000005948 -0.000017546 13 1 0.000036360 0.000034839 0.000089090 14 1 0.000035355 -0.000004150 0.000086823 15 6 0.000088942 -0.000004767 -0.000054363 16 6 -0.036968208 -0.014601413 -0.028326575 17 6 -0.036925267 0.014627030 -0.028404304 18 6 0.000063757 -0.000021851 0.000029811 19 1 0.000136731 -0.000062693 0.000102469 20 1 0.000095608 0.000064730 0.000074925 21 8 0.000000329 -0.000020040 0.000026537 22 8 -0.000031250 -0.000004681 0.000007608 23 8 -0.000043436 -0.000004763 0.000035553 ------------------------------------------------------------------- Cartesian Forces: Max 0.036968208 RMS 0.011750392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047517297 RMS 0.005375296 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058715 RMS(Int)= 0.00015144 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950100 -0.679385 -1.465938 2 6 0 -1.257115 -1.338940 -0.213949 3 6 0 -2.403060 -0.761766 0.560227 4 6 0 -2.402091 0.763505 0.559446 5 6 0 -1.255084 1.338563 -0.214838 6 6 0 -0.949175 0.677471 -1.466418 7 1 0 -0.660938 -1.280577 -2.338811 8 1 0 -1.138916 -2.434383 -0.164671 9 1 0 -3.361714 -1.134590 0.106867 10 1 0 -3.360111 1.136806 0.105172 11 1 0 -1.135182 2.433865 -0.166381 12 1 0 -0.659120 1.277629 -2.339694 13 1 0 -2.371180 1.144934 1.613916 14 1 0 -2.372334 -1.142058 1.615144 15 6 0 1.489808 -1.141608 0.222259 16 6 0 0.253849 -0.734735 0.948212 17 6 0 0.253614 0.735430 0.947506 18 6 0 1.489709 1.141731 0.221396 19 1 0 0.000705 -1.287747 1.862946 20 1 0 -0.000276 1.289410 1.861374 21 8 0 1.992463 -2.215194 -0.070658 22 8 0 1.992906 2.215057 -0.071580 23 8 0 2.192514 -0.000114 -0.201505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448015 0.000000 3 C 2.494639 1.498555 0.000000 4 C 2.879651 2.515827 1.525272 0.000000 5 C 2.393821 2.677503 2.515941 1.498610 0.000000 6 C 1.356856 2.393620 2.879666 2.494493 1.448129 7 H 1.098614 2.207684 3.421779 3.950921 3.424056 8 H 2.192936 1.102903 2.218374 3.513751 3.775067 9 H 2.914928 2.138696 1.124078 2.174504 3.264639 10 H 3.402218 3.264008 2.174305 1.124064 2.138749 11 H 3.378672 3.775074 3.513905 2.218555 1.102910 12 H 2.162873 3.423860 3.950949 3.421591 2.207691 13 H 3.851378 3.279003 2.178711 1.121762 2.151163 14 H 3.424892 2.151292 1.121791 2.178659 3.278805 15 C 3.002801 2.788333 3.925930 4.346266 3.725148 16 C 2.698273 1.999673 2.685224 3.074065 2.815693 17 C 3.045545 2.816787 3.074003 2.684054 1.997744 18 C 3.480838 3.726700 4.346465 3.924722 2.786204 19 H 3.515055 2.428626 2.784209 3.417627 3.576548 20 H 3.981121 3.576986 3.416676 2.782141 2.426441 21 O 3.600583 3.368695 4.672375 5.346193 4.816278 22 O 4.356985 4.818070 5.346511 4.671316 3.367225 23 O 3.454884 3.700344 4.720132 4.719381 3.698400 6 7 8 9 10 6 C 0.000000 7 H 2.162892 0.000000 8 H 3.378488 2.507313 0.000000 9 H 3.402813 3.646483 2.589213 0.000000 10 H 2.914360 4.370621 4.214252 2.271398 0.000000 11 H 2.193083 4.329138 4.868250 4.214971 2.589673 12 H 1.098604 2.558206 4.328968 4.371324 3.645895 13 H 3.424774 4.942882 4.182506 2.906645 1.803984 14 H 3.851246 4.310664 2.521738 1.803838 2.906707 15 C 3.479844 3.347252 2.954855 4.852899 5.359719 16 C 3.045001 3.455329 2.463149 3.733636 4.156210 17 C 2.697609 3.962394 3.636453 4.156229 3.732243 18 C 3.002068 4.128864 4.455031 5.360136 4.851215 19 H 3.981083 4.253538 2.593210 3.796463 4.501479 20 H 3.514126 4.968185 4.389532 4.500371 3.794209 21 O 4.355329 3.613663 3.140448 5.465018 6.317980 22 O 3.600776 4.939907 5.606627 6.318539 5.463392 23 O 3.453887 3.788119 4.126190 5.677286 5.676114 11 12 13 14 15 11 H 0.000000 12 H 2.507351 0.000000 13 H 2.521605 4.310428 0.000000 14 H 4.182296 4.942745 2.286993 0.000000 15 C 4.452597 4.127251 4.698107 4.105638 0.000000 16 C 3.634797 3.961495 3.296527 2.739990 1.490016 17 C 2.460524 3.454381 2.738857 3.296407 2.361658 18 C 2.951277 3.345911 4.104338 4.698255 2.283338 19 H 4.388485 4.967767 3.406727 2.390386 2.220504 20 H 2.590285 4.252433 2.388157 3.405778 3.288905 21 O 5.604023 4.937533 5.759308 4.800520 1.221085 22 O 3.137164 3.613358 4.799094 5.759390 3.406853 23 O 4.122990 3.786330 5.043232 5.044014 1.405838 16 17 18 19 20 16 C 0.000000 17 C 1.470164 0.000000 18 C 2.361511 1.490050 0.000000 19 H 1.098473 2.235002 3.288492 0.000000 20 H 2.235085 1.098412 2.220674 2.577158 0.000000 21 O 2.500527 3.573015 3.406905 2.926787 4.470571 22 O 3.572893 2.500594 1.221095 4.469999 2.926757 23 O 2.370641 2.370777 1.405912 3.274749 3.275159 21 22 23 21 O 0.000000 22 O 4.430251 0.000000 23 O 2.227941 2.227938 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 -0.949654 0.679151 1.466183 2 6 0 -1.257141 1.338735 0.214325 3 6 0 -2.403206 0.761412 -0.559562 4 6 0 -2.401969 -0.763859 -0.558882 5 6 0 -1.254640 -1.338767 0.215036 6 6 0 -0.948490 -0.677704 1.466573 7 1 0 -0.660348 1.280337 2.339013 8 1 0 -1.139148 2.434203 0.165086 9 1 0 -3.361796 1.134037 -0.105904 10 1 0 -3.359793 -1.137359 -0.104360 11 1 0 -1.134560 -2.434044 0.166472 12 1 0 -0.658081 -1.277869 2.339726 13 1 0 -2.371291 -1.145213 -1.613386 14 1 0 -2.372847 1.141779 -1.614463 15 6 0 1.489692 1.141915 -0.222679 16 6 0 0.253597 0.734873 -0.948307 17 6 0 0.253620 -0.735292 -0.947698 18 6 0 1.489994 -1.141424 -0.221967 19 1 0 0.000095 1.287901 -1.862932 20 1 0 -0.000433 -1.289256 -1.861530 21 8 0 1.992241 2.215570 0.070166 22 8 0 1.993463 -2.214681 0.070794 23 8 0 2.192719 0.000516 0.200809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631514 0.8419944 0.6427786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4410858451 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000107 Ang= 0.01 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) = -0.697509057115E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 0.9985 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 -0.000010273 0.000117608 -0.000055205 2 6 0.036839112 0.014613488 0.028367021 3 6 -0.000057873 0.000123029 -0.000171493 4 6 -0.000120242 -0.000105195 -0.000208273 5 6 0.036894156 -0.014696611 0.028419536 6 6 0.000018704 -0.000060692 -0.000073333 7 1 -0.000017204 0.000006252 -0.000009343 8 1 0.000030872 0.000007219 0.000028747 9 1 0.000007319 -0.000002649 0.000036883 10 1 0.000003345 0.000026432 0.000050645 11 1 -0.000053718 0.000025081 -0.000032266 12 1 -0.000023223 -0.000003190 -0.000020620 13 1 0.000021114 0.000017057 0.000096353 14 1 0.000050577 -0.000021971 0.000079589 15 6 -0.000006139 0.000004178 -0.000041732 16 6 -0.036934503 -0.014649655 -0.028255366 17 6 -0.036958933 0.014578708 -0.028475482 18 6 0.000158927 -0.000012831 0.000017202 19 1 0.000082724 -0.000062559 0.000039369 20 1 0.000149618 0.000064900 0.000138102 21 8 0.000007495 -0.000019072 0.000028231 22 8 -0.000038423 -0.000003724 0.000005922 23 8 -0.000043431 0.000054194 0.000035511 ------------------------------------------------------------------- Cartesian Forces: Max 0.036958933 RMS 0.011750400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047540566 RMS 0.005375294 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03321 0.00092 0.00679 0.00886 0.00997 Eigenvalues --- 0.01030 0.01286 0.01797 0.02071 0.02223 Eigenvalues --- 0.02289 0.03481 0.03598 0.03604 0.03981 Eigenvalues --- 0.04086 0.05015 0.05144 0.05179 0.05467 Eigenvalues --- 0.06007 0.06374 0.06502 0.07400 0.07984 Eigenvalues --- 0.08135 0.08446 0.08451 0.09127 0.10031 Eigenvalues --- 0.10795 0.12578 0.12617 0.15443 0.15957 Eigenvalues --- 0.15973 0.19717 0.22153 0.25000 0.25001 Eigenvalues --- 0.26462 0.29501 0.30517 0.31154 0.31155 Eigenvalues --- 0.31383 0.31386 0.31566 0.32267 0.33305 Eigenvalues --- 0.33369 0.33396 0.33836 0.33837 0.33876 Eigenvalues --- 0.33883 0.34335 0.37843 0.41644 0.43480 Eigenvalues --- 0.48867 0.94900 0.94904 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 D47 1 -0.62004 -0.58677 0.11039 -0.10902 -0.10725 D38 D48 D4 D1 D11 1 0.10371 -0.10323 0.10298 0.10289 -0.10004 RFO step: Lambda0=4.440693868D-02 Lambda=-1.31954222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.02509504 RMS(Int)= 0.00200865 Iteration 2 RMS(Cart)= 0.00297743 RMS(Int)= 0.00061410 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00061410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73649 -0.00096 0.00000 -0.03353 -0.03321 2.70329 R2 2.56419 -0.00203 0.00000 0.00345 0.00372 2.56790 R3 2.07608 0.00000 0.00000 -0.00050 -0.00050 2.07558 R4 2.83198 -0.00079 0.00000 -0.01984 -0.01964 2.81233 R5 2.08419 -0.00001 0.00000 -0.00633 -0.00633 2.07785 R6 3.77945 -0.04752 0.00000 0.22118 0.22098 4.00043 R7 2.88244 -0.00197 0.00000 -0.00823 -0.00819 2.87425 R8 2.12420 -0.00002 0.00000 -0.00027 -0.00027 2.12393 R9 2.11988 0.00008 0.00000 -0.00064 -0.00064 2.11924 R10 2.83192 -0.00077 0.00000 -0.01606 -0.01623 2.81569 R11 2.12417 -0.00001 0.00000 -0.00040 -0.00040 2.12377 R12 2.11982 0.00009 0.00000 -0.00060 -0.00060 2.11923 R13 2.73652 -0.00097 0.00000 -0.02984 -0.02991 2.70661 R14 2.08420 -0.00001 0.00000 -0.00509 -0.00509 2.07911 R15 3.77946 -0.04750 0.00000 0.11500 0.11501 3.89447 R16 2.07606 0.00000 0.00000 -0.00024 -0.00024 2.07583 R17 2.81576 -0.00001 0.00000 -0.01059 -0.01040 2.80535 R18 2.30752 0.00002 0.00000 0.00051 0.00051 2.30803 R19 2.65667 0.00003 0.00000 0.00273 0.00238 2.65905 R20 2.77801 0.00371 0.00000 -0.02744 -0.02727 2.75074 R21 2.07581 0.00004 0.00000 -0.00706 -0.00706 2.06876 R22 2.81575 -0.00003 0.00000 -0.00629 -0.00621 2.80954 R23 2.07570 0.00007 0.00000 -0.00470 -0.00470 2.07100 R24 2.30753 -0.00001 0.00000 0.00045 0.00045 2.30799 R25 2.65677 0.00000 0.00000 0.00137 0.00096 2.65772 A1 2.04437 -0.00100 0.00000 0.01103 0.01068 2.05504 A2 2.08683 0.00052 0.00000 -0.00508 -0.00502 2.08182 A3 2.14924 0.00041 0.00000 -0.00743 -0.00734 2.14191 A4 2.01879 0.00168 0.00000 0.03431 0.03164 2.05043 A5 2.05825 -0.00073 0.00000 0.02091 0.01818 2.07644 A6 1.77722 -0.00085 0.00000 -0.03917 -0.03839 1.73883 A7 2.02805 -0.00071 0.00000 0.01922 0.01632 2.04436 A8 1.73296 -0.00101 0.00000 -0.04502 -0.04418 1.68878 A9 1.76479 0.00147 0.00000 -0.03683 -0.03642 1.72837 A10 1.96549 -0.00099 0.00000 0.00976 0.00946 1.97496 A11 1.89243 0.00028 0.00000 -0.00877 -0.00863 1.88380 A12 1.91152 0.00031 0.00000 -0.00117 -0.00113 1.91039 A13 1.90905 0.00103 0.00000 0.00117 0.00121 1.91026 A14 1.91724 -0.00043 0.00000 -0.00458 -0.00442 1.91282 A15 1.86525 -0.00015 0.00000 0.00325 0.00320 1.86844 A16 1.96540 -0.00100 0.00000 0.01086 0.01017 1.97558 A17 1.90904 0.00103 0.00000 -0.00131 -0.00115 1.90789 A18 1.91720 -0.00043 0.00000 -0.00291 -0.00264 1.91456 A19 1.89231 0.00029 0.00000 -0.00739 -0.00723 1.88507 A20 1.91156 0.00032 0.00000 -0.00270 -0.00244 1.90912 A21 1.86549 -0.00016 0.00000 0.00301 0.00289 1.86839 A22 2.01874 0.00168 0.00000 0.02911 0.02711 2.04585 A23 2.02817 -0.00071 0.00000 0.01455 0.01272 2.04089 A24 1.73290 -0.00102 0.00000 -0.02935 -0.02865 1.70425 A25 2.05825 -0.00073 0.00000 0.01551 0.01393 2.07218 A26 1.77756 -0.00086 0.00000 -0.02217 -0.02147 1.75609 A27 1.76440 0.00149 0.00000 -0.04441 -0.04441 1.71998 A28 2.04433 -0.00099 0.00000 0.01251 0.01182 2.05614 A29 2.14928 0.00041 0.00000 -0.00731 -0.00702 2.14227 A30 2.08681 0.00052 0.00000 -0.00636 -0.00606 2.08075 A31 2.34395 -0.00016 0.00000 0.00304 0.00285 2.34680 A32 1.91750 0.00028 0.00000 -0.00502 -0.00463 1.91286 A33 2.02173 -0.00012 0.00000 0.00197 0.00178 2.02350 A34 1.83495 -0.00100 0.00000 -0.02547 -0.02540 1.80955 A35 1.87759 0.00239 0.00000 -0.01414 -0.01439 1.86320 A36 1.72906 -0.00084 0.00000 -0.05121 -0.05014 1.67892 A37 1.84718 -0.00054 0.00000 0.00731 0.00689 1.85407 A38 2.04814 0.00045 0.00000 0.02954 0.02720 2.07534 A39 2.09876 -0.00028 0.00000 0.03465 0.03297 2.13173 A40 1.87740 0.00239 0.00000 0.00241 0.00224 1.87964 A41 1.83459 -0.00100 0.00000 -0.02576 -0.02571 1.80888 A42 1.72891 -0.00083 0.00000 -0.05104 -0.05039 1.67852 A43 1.84722 -0.00054 0.00000 0.00467 0.00464 1.85185 A44 2.09906 -0.00029 0.00000 0.02838 0.02738 2.12645 A45 2.04834 0.00044 0.00000 0.02596 0.02400 2.07234 A46 2.34406 -0.00018 0.00000 0.00250 0.00239 2.34645 A47 1.91745 0.00029 0.00000 -0.00489 -0.00467 1.91278 A48 2.02167 -0.00011 0.00000 0.00238 0.00226 2.02393 A49 1.89536 0.00049 0.00000 -0.00189 -0.00218 1.89318 D1 0.75880 0.00080 0.00000 -0.07284 -0.07348 0.68533 D2 -3.01087 0.00092 0.00000 0.05008 0.05043 -2.96044 D3 -1.09960 0.00186 0.00000 -0.01061 -0.01057 -1.11017 D4 -2.45981 -0.00009 0.00000 -0.09390 -0.09455 -2.55435 D5 0.05371 0.00004 0.00000 0.02902 0.02937 0.08307 D6 1.96498 0.00097 0.00000 -0.03168 -0.03164 1.93334 D7 0.00004 0.00000 0.00000 0.00188 0.00171 0.00174 D8 3.06135 -0.00091 0.00000 -0.01520 -0.01520 3.04615 D9 -3.06155 0.00091 0.00000 0.02361 0.02340 -3.03815 D10 -0.00024 0.00000 0.00000 0.00653 0.00650 0.00626 D11 -0.72513 -0.00083 0.00000 0.07120 0.07185 -0.65328 D12 1.38983 0.00003 0.00000 0.07289 0.07345 1.46329 D13 -2.86395 0.00018 0.00000 0.07122 0.07184 -2.79211 D14 3.03346 -0.00093 0.00000 -0.05003 -0.05031 2.98316 D15 -1.13476 -0.00007 0.00000 -0.04834 -0.04871 -1.18346 D16 0.89464 0.00008 0.00000 -0.05001 -0.05032 0.84433 D17 1.15986 -0.00183 0.00000 0.01197 0.01188 1.17174 D18 -3.00836 -0.00097 0.00000 0.01367 0.01348 -2.99488 D19 -0.97896 -0.00082 0.00000 0.01200 0.01187 -0.96709 D20 -0.98023 0.00053 0.00000 0.01298 0.01299 -0.96723 D21 0.98277 0.00048 0.00000 0.00369 0.00378 0.98654 D22 -3.10388 0.00075 0.00000 0.01099 0.01095 -3.09293 D23 -3.05475 -0.00066 0.00000 0.00306 0.00299 -3.05176 D24 -1.09176 -0.00072 0.00000 -0.00623 -0.00623 -1.09799 D25 1.10478 -0.00045 0.00000 0.00107 0.00094 1.10572 D26 1.14779 -0.00002 0.00000 0.00787 0.00779 1.15557 D27 3.11078 -0.00008 0.00000 -0.00143 -0.00143 3.10935 D28 -0.97587 0.00019 0.00000 0.00587 0.00574 -0.97012 D29 -0.00028 0.00000 0.00000 -0.00468 -0.00454 -0.00482 D30 2.10496 0.00043 0.00000 -0.00782 -0.00784 2.09712 D31 -2.13583 0.00059 0.00000 -0.00662 -0.00654 -2.14237 D32 -2.10573 -0.00042 0.00000 -0.00078 -0.00066 -2.10639 D33 -0.00049 0.00001 0.00000 -0.00392 -0.00396 -0.00445 D34 2.04190 0.00017 0.00000 -0.00272 -0.00265 2.03925 D35 2.13533 -0.00060 0.00000 -0.00275 -0.00267 2.13266 D36 -2.04262 -0.00017 0.00000 -0.00589 -0.00597 -2.04859 D37 -0.00023 0.00000 0.00000 -0.00469 -0.00466 -0.00489 D38 0.72560 0.00083 0.00000 -0.06556 -0.06593 0.65966 D39 -3.03289 0.00092 0.00000 0.03038 0.03048 -3.00241 D40 -1.15973 0.00184 0.00000 -0.03308 -0.03320 -1.19293 D41 -1.38922 -0.00003 0.00000 -0.06579 -0.06598 -1.45520 D42 1.13548 0.00006 0.00000 0.03015 0.03043 1.16591 D43 3.00864 0.00098 0.00000 -0.03331 -0.03324 2.97539 D44 2.86432 -0.00018 0.00000 -0.06378 -0.06409 2.80024 D45 -0.89416 -0.00009 0.00000 0.03216 0.03232 -0.86184 D46 0.97899 0.00084 0.00000 -0.03130 -0.03135 0.94764 D47 -0.75904 -0.00079 0.00000 0.07016 0.07054 -0.68850 D48 2.45984 0.00008 0.00000 0.08670 0.08691 2.54675 D49 3.01048 -0.00091 0.00000 -0.02727 -0.02732 2.98315 D50 -0.05384 -0.00004 0.00000 -0.01073 -0.01095 -0.06479 D51 1.09946 -0.00186 0.00000 0.03395 0.03411 1.13357 D52 -1.96485 -0.00099 0.00000 0.05048 0.05048 -1.91437 D53 1.09279 0.00071 0.00000 0.00793 0.00739 1.10017 D54 3.05557 0.00066 0.00000 0.00251 0.00199 3.05756 D55 -1.10393 0.00044 0.00000 0.00061 0.00049 -1.10345 D56 -0.98177 -0.00048 0.00000 -0.00670 -0.00633 -0.98810 D57 0.98102 -0.00053 0.00000 -0.01211 -0.01173 0.96928 D58 3.10469 -0.00075 0.00000 -0.01401 -0.01323 3.09146 D59 -3.10976 0.00007 0.00000 0.00091 0.00087 -3.10889 D60 -1.14697 0.00002 0.00000 -0.00450 -0.00453 -1.15150 D61 0.97670 -0.00020 0.00000 -0.00641 -0.00603 0.97068 D62 -1.15908 0.00136 0.00000 -0.00865 -0.00868 -1.16776 D63 3.13970 -0.00066 0.00000 0.01505 0.01531 -3.12818 D64 0.74138 -0.00010 0.00000 -0.07359 -0.07399 0.66739 D65 1.97765 0.00170 0.00000 -0.01046 -0.01057 1.96708 D66 -0.00676 -0.00032 0.00000 0.01324 0.01342 0.00666 D67 -2.40508 0.00024 0.00000 -0.07540 -0.07588 -2.48096 D68 0.01127 0.00055 0.00000 -0.01573 -0.01590 -0.00464 D69 -3.13420 0.00082 0.00000 -0.01717 -0.01739 3.13159 D70 -0.00059 0.00000 0.00000 -0.00004 -0.00005 -0.00064 D71 -1.95482 0.00034 0.00000 0.02602 0.02604 -1.92877 D72 1.95565 0.00057 0.00000 -0.04784 -0.04820 1.90745 D73 1.95411 -0.00035 0.00000 -0.03175 -0.03187 1.92224 D74 -0.00011 -0.00001 0.00000 -0.00569 -0.00578 -0.00589 D75 -2.37283 0.00021 0.00000 -0.07956 -0.08003 -2.45285 D76 -1.95701 -0.00056 0.00000 0.05690 0.05750 -1.89951 D77 2.37195 -0.00022 0.00000 0.08297 0.08360 2.45554 D78 -0.00077 0.00001 0.00000 0.00910 0.00935 0.00858 D79 1.16045 -0.00138 0.00000 -0.00064 -0.00069 1.15976 D80 -1.97710 -0.00169 0.00000 0.00283 0.00290 -1.97420 D81 -3.13868 0.00065 0.00000 -0.00701 -0.00721 3.13730 D82 0.00695 0.00034 0.00000 -0.00353 -0.00361 0.00334 D83 -0.73967 0.00007 0.00000 0.06594 0.06640 -0.67327 D84 2.40596 -0.00024 0.00000 0.06942 0.06999 2.47595 D85 -0.01134 -0.00055 0.00000 0.01199 0.01215 0.00081 D86 3.13347 -0.00080 0.00000 0.01474 0.01500 -3.13472 Item Value Threshold Converged? Maximum Force 0.047523 0.000450 NO RMS Force 0.005377 0.000300 NO Maximum Displacement 0.123992 0.001800 NO RMS Displacement 0.025210 0.001200 NO Predicted change in Energy= 1.505267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955520 -0.685516 -1.469690 2 6 0 -1.314195 -1.354749 -0.257312 3 6 0 -2.411458 -0.762637 0.555230 4 6 0 -2.396712 0.758263 0.562340 5 6 0 -1.283170 1.338038 -0.240149 6 6 0 -0.940822 0.673257 -1.461738 7 1 0 -0.616619 -1.277922 -2.330254 8 1 0 -1.168008 -2.442200 -0.185923 9 1 0 -3.388372 -1.125467 0.134256 10 1 0 -3.365258 1.141358 0.140204 11 1 0 -1.131508 2.425454 -0.169395 12 1 0 -0.594482 1.268698 -2.317399 13 1 0 -2.327932 1.130647 1.617917 14 1 0 -2.344793 -1.144354 1.607612 15 6 0 1.494042 -1.134722 0.229580 16 6 0 0.282003 -0.722959 0.981405 17 6 0 0.271150 0.732587 0.970090 18 6 0 1.484040 1.148185 0.217369 19 1 0 -0.016133 -1.300742 1.862164 20 1 0 -0.029400 1.315304 1.848246 21 8 0 1.985910 -2.209501 -0.078027 22 8 0 1.967578 2.224361 -0.098378 23 8 0 2.188829 0.007921 -0.208127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430517 0.000000 3 C 2.495196 1.488223 0.000000 4 C 2.879354 2.511672 1.520988 0.000000 5 C 2.390376 2.693021 2.513663 1.490001 0.000000 6 C 1.358876 2.388066 2.879709 2.494741 1.432276 7 H 1.098348 2.188516 3.437002 3.960035 3.414100 8 H 2.186126 1.099553 2.217297 3.508928 3.782381 9 H 2.947026 2.123230 1.123933 2.171424 3.262041 10 H 3.425794 3.255063 2.169604 1.123852 2.125663 11 H 3.376371 3.785637 3.511023 2.217139 1.100219 12 H 2.160535 3.412392 3.959763 3.435327 2.189536 13 H 3.836051 3.274346 2.172741 1.121447 2.141717 14 H 3.407403 2.141107 1.121454 2.171461 3.271626 15 C 3.014907 2.858614 3.936677 4.339596 3.748080 16 C 2.746040 2.116938 2.727257 3.089522 2.861760 17 C 3.077055 2.894272 3.099063 2.698964 2.060864 18 C 3.487132 3.784194 4.352045 3.915518 2.811196 19 H 3.515993 2.485973 2.781225 3.405319 3.603924 20 H 3.983677 3.635005 3.415250 2.751003 2.435950 21 O 3.593226 3.413713 4.672395 5.331517 4.826822 22 O 4.346537 4.858531 5.340909 4.651131 3.372392 23 O 3.458227 3.759051 4.726427 4.709970 3.718201 6 7 8 9 10 6 C 0.000000 7 H 2.160215 0.000000 8 H 3.374224 2.501546 0.000000 9 H 3.431196 3.712097 2.601214 0.000000 10 H 2.943336 4.417137 4.216178 2.266951 0.000000 11 H 2.185567 4.318497 4.867820 4.218374 2.595071 12 H 1.098480 2.546748 4.317741 4.421364 3.705838 13 H 3.408454 4.931314 4.167073 2.901005 1.805490 14 H 3.833504 4.302466 2.507188 1.805599 2.901571 15 C 3.472450 3.320866 2.994771 4.883353 5.366687 16 C 3.068170 3.476003 2.533965 3.788314 4.181604 17 C 2.717753 3.965167 3.672441 4.188447 3.752236 18 C 2.987459 4.097457 4.481838 5.377434 4.849917 19 H 3.974927 4.235266 2.612356 3.793202 4.488389 20 H 3.492693 4.952728 4.421890 4.491972 3.751748 21 O 4.334825 3.565604 3.164332 5.486629 6.317507 22 O 3.566996 4.891352 5.622842 6.321523 5.446922 23 O 3.436412 3.745312 4.155953 5.701488 5.679252 11 12 13 14 15 11 H 0.000000 12 H 2.498080 0.000000 13 H 2.510467 4.302398 0.000000 14 H 4.168135 4.928704 2.275087 0.000000 15 C 4.441571 4.077433 4.654768 4.078691 0.000000 16 C 3.637975 3.951839 3.263857 2.733088 1.484530 17 C 2.476222 3.441557 2.708018 3.282150 2.351736 18 C 2.936341 3.280217 4.061155 4.674236 2.282962 19 H 4.388147 4.940168 3.363885 2.347746 2.230139 20 H 2.553029 4.204057 2.317413 3.386572 3.308109 21 O 5.586543 4.875559 5.713323 4.767695 1.221354 22 O 3.106415 3.521575 4.753240 5.731945 3.408113 23 O 4.107385 3.712870 4.999608 5.017806 1.407107 16 17 18 19 20 16 C 0.000000 17 C 1.455631 0.000000 18 C 2.351558 1.486745 0.000000 19 H 1.094740 2.238919 3.309549 0.000000 20 H 2.236716 1.095924 2.231186 2.616116 0.000000 21 O 2.497100 3.562981 3.407813 2.932297 4.494025 22 O 3.562834 2.498975 1.221335 4.495018 2.933198 23 O 2.363294 2.364493 1.406405 3.295537 3.295218 21 22 23 21 O 0.000000 22 O 4.433947 0.000000 23 O 2.230485 2.230157 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 -0.955339 0.678572 1.466678 2 6 0 -1.319903 1.345336 0.254696 3 6 0 -2.412765 0.744750 -0.557559 4 6 0 -2.385862 -0.775981 -0.565208 5 6 0 -1.267356 -1.347112 0.236576 6 6 0 -0.929779 -0.680038 1.458242 7 1 0 -0.620794 1.273370 2.327296 8 1 0 -1.182449 2.433945 0.183622 9 1 0 -3.392357 1.099611 -0.136017 10 1 0 -3.351122 -1.166955 -0.142769 11 1 0 -1.107036 -2.433256 0.165373 12 1 0 -0.578301 -1.272986 2.313539 13 1 0 -2.314586 -1.147437 -1.620946 14 1 0 -2.349633 1.127353 -1.609836 15 6 0 1.489782 1.147939 -0.233541 16 6 0 0.280733 0.726758 -0.984963 17 6 0 0.281524 -0.728832 -0.974152 18 6 0 1.498040 -1.134979 -0.222124 19 1 0 -0.022413 1.302444 -1.865385 20 1 0 -0.014756 -1.313629 -1.852377 21 8 0 1.973181 2.226510 0.074221 22 8 0 1.990311 -2.207363 0.093028 23 8 0 2.193882 0.010736 0.203453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568509 0.8388926 0.6418565 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0468505105 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000615 0.000414 -0.003012 Ang= 0.36 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) = -0.553992103424E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9988 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 -0.000871496 -0.011170369 0.001776508 2 6 0.029949609 0.010819403 0.017639175 3 6 -0.001104764 -0.001358900 0.001754718 4 6 -0.002237123 0.001689502 0.001136101 5 6 0.030367834 -0.010699720 0.018730750 6 6 -0.001267426 0.011116407 0.000534861 7 1 0.000964997 -0.000071314 -0.001113228 8 1 -0.000081814 -0.001219009 0.000235925 9 1 -0.001085129 -0.000152874 0.000192307 10 1 -0.000997629 0.000283171 0.000191446 11 1 -0.000949988 0.001680000 -0.000435960 12 1 0.001030270 -0.000013341 -0.001024000 13 1 -0.000789758 0.000505104 0.000875990 14 1 -0.000695541 -0.000709673 0.000880456 15 6 -0.000577261 -0.000810397 -0.000306071 16 6 -0.025738439 -0.002912626 -0.019139427 17 6 -0.026294019 0.002611832 -0.019043968 18 6 0.000578221 0.000382631 -0.000815551 19 1 -0.001290722 -0.000618098 -0.000977639 20 1 -0.000225109 0.000418278 -0.000109519 21 8 0.000454887 -0.000028204 0.000021678 22 8 0.000176020 -0.000051051 0.000201379 23 8 0.000684379 0.000309247 -0.001205931 ------------------------------------------------------------------- Cartesian Forces: Max 0.030367834 RMS 0.008600289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034244400 RMS 0.003953032 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04256 0.00149 0.00668 0.00879 0.00996 Eigenvalues --- 0.01030 0.01278 0.01767 0.02071 0.02197 Eigenvalues --- 0.02268 0.03358 0.03520 0.03677 0.03855 Eigenvalues --- 0.03938 0.04847 0.04941 0.05121 0.05315 Eigenvalues --- 0.06298 0.06627 0.06846 0.06902 0.08050 Eigenvalues --- 0.08400 0.08530 0.08538 0.09321 0.10382 Eigenvalues --- 0.11009 0.12713 0.12868 0.15280 0.15934 Eigenvalues --- 0.15939 0.19897 0.22041 0.25000 0.25001 Eigenvalues --- 0.26431 0.29557 0.30571 0.31154 0.31156 Eigenvalues --- 0.31383 0.31386 0.31566 0.32261 0.33304 Eigenvalues --- 0.33369 0.33406 0.33836 0.33837 0.33876 Eigenvalues --- 0.33884 0.34517 0.37758 0.41623 0.43471 Eigenvalues --- 0.48887 0.94900 0.94904 Eigenvectors required to have negative eigenvalues: R15 R6 D77 D75 D48 1 0.58540 0.55313 0.13793 -0.13484 0.12493 D4 D67 D84 R20 D47 1 -0.12191 -0.12169 0.12114 -0.11773 0.11711 RFO step: Lambda0=2.226592291D-02 Lambda=-1.18304829D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.03934172 RMS(Int)= 0.00189308 Iteration 2 RMS(Cart)= 0.00184863 RMS(Int)= 0.00103700 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00103700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70329 -0.00194 0.00000 -0.03429 -0.03404 2.66924 R2 2.56790 0.00796 0.00000 0.03983 0.04055 2.60846 R3 2.07558 0.00121 0.00000 0.00674 0.00674 2.08231 R4 2.81233 0.00371 0.00000 0.00840 0.00837 2.82070 R5 2.07785 0.00121 0.00000 0.00214 0.00214 2.07999 R6 4.00043 -0.03424 0.00000 0.11807 0.11784 4.11828 R7 2.87425 0.00195 0.00000 0.01152 0.01152 2.88577 R8 2.12393 0.00092 0.00000 0.00545 0.00545 2.12938 R9 2.11924 0.00103 0.00000 0.00551 0.00551 2.12475 R10 2.81569 0.00385 0.00000 0.00679 0.00683 2.82252 R11 2.12377 0.00088 0.00000 0.00534 0.00534 2.12911 R12 2.11923 0.00094 0.00000 0.00495 0.00495 2.12418 R13 2.70661 -0.00123 0.00000 -0.03243 -0.03199 2.67462 R14 2.07911 0.00150 0.00000 0.00270 0.00270 2.08181 R15 3.89447 -0.03278 0.00000 0.16252 0.16232 4.05679 R16 2.07583 0.00112 0.00000 0.00595 0.00595 2.08178 R17 2.80535 0.00108 0.00000 -0.00069 -0.00044 2.80491 R18 2.30803 0.00020 0.00000 0.00081 0.00081 2.30884 R19 2.65905 0.00040 0.00000 0.00379 0.00300 2.66205 R20 2.75074 -0.00159 0.00000 -0.05301 -0.05278 2.69797 R21 2.06876 -0.00011 0.00000 -0.00545 -0.00545 2.06331 R22 2.80954 0.00152 0.00000 -0.00132 -0.00103 2.80851 R23 2.07100 0.00020 0.00000 -0.00585 -0.00585 2.06515 R24 2.30799 -0.00003 0.00000 0.00039 0.00039 2.30838 R25 2.65772 -0.00009 0.00000 0.00315 0.00239 2.66011 A1 2.05504 -0.00123 0.00000 0.01000 0.00928 2.06432 A2 2.08182 0.00130 0.00000 0.00209 0.00198 2.08380 A3 2.14191 -0.00016 0.00000 -0.01612 -0.01618 2.12573 A4 2.05043 0.00210 0.00000 0.04002 0.03658 2.08701 A5 2.07644 -0.00091 0.00000 0.01565 0.01266 2.08910 A6 1.73883 -0.00116 0.00000 -0.04310 -0.04199 1.69684 A7 2.04436 -0.00098 0.00000 0.00810 0.00491 2.04927 A8 1.68878 -0.00094 0.00000 -0.04053 -0.03917 1.64961 A9 1.72837 0.00170 0.00000 -0.04497 -0.04516 1.68321 A10 1.97496 -0.00078 0.00000 0.00822 0.00764 1.98260 A11 1.88380 0.00046 0.00000 -0.00287 -0.00269 1.88111 A12 1.91039 0.00045 0.00000 0.00512 0.00526 1.91565 A13 1.91026 0.00087 0.00000 -0.00324 -0.00321 1.90705 A14 1.91282 -0.00049 0.00000 0.00001 0.00024 1.91306 A15 1.86844 -0.00048 0.00000 -0.00822 -0.00831 1.86014 A16 1.97558 -0.00118 0.00000 0.00592 0.00543 1.98100 A17 1.90789 0.00112 0.00000 0.00013 0.00016 1.90805 A18 1.91456 -0.00056 0.00000 -0.00276 -0.00257 1.91199 A19 1.88507 0.00058 0.00000 -0.00418 -0.00402 1.88105 A20 1.90912 0.00062 0.00000 0.00863 0.00876 1.91788 A21 1.86839 -0.00054 0.00000 -0.00861 -0.00867 1.85972 A22 2.04585 0.00209 0.00000 0.04182 0.03824 2.08409 A23 2.04089 -0.00110 0.00000 0.00877 0.00579 2.04668 A24 1.70425 -0.00095 0.00000 -0.04462 -0.04324 1.66100 A25 2.07218 -0.00099 0.00000 0.01591 0.01300 2.08518 A26 1.75609 -0.00138 0.00000 -0.04959 -0.04835 1.70774 A27 1.71998 0.00229 0.00000 -0.03373 -0.03388 1.68611 A28 2.05614 -0.00154 0.00000 0.00893 0.00834 2.06449 A29 2.14227 -0.00004 0.00000 -0.01660 -0.01680 2.12547 A30 2.08075 0.00148 0.00000 0.00340 0.00310 2.08385 A31 2.34680 0.00013 0.00000 0.00527 0.00493 2.35174 A32 1.91286 0.00047 0.00000 -0.00453 -0.00391 1.90896 A33 2.02350 -0.00060 0.00000 -0.00080 -0.00115 2.02236 A34 1.80955 -0.00173 0.00000 -0.04394 -0.04364 1.76591 A35 1.86320 0.00309 0.00000 0.00929 0.00885 1.87205 A36 1.67892 -0.00152 0.00000 -0.08741 -0.08576 1.59316 A37 1.85407 -0.00003 0.00000 0.00889 0.00855 1.86262 A38 2.07534 0.00053 0.00000 0.03618 0.03049 2.10583 A39 2.13173 -0.00034 0.00000 0.04168 0.03913 2.17086 A40 1.87964 0.00256 0.00000 -0.00286 -0.00336 1.87627 A41 1.80888 -0.00147 0.00000 -0.04134 -0.04107 1.76781 A42 1.67852 -0.00096 0.00000 -0.07727 -0.07547 1.60305 A43 1.85185 -0.00003 0.00000 0.00801 0.00747 1.85933 A44 2.12645 -0.00043 0.00000 0.04356 0.04082 2.16727 A45 2.07234 0.00040 0.00000 0.03598 0.03090 2.10324 A46 2.34645 -0.00013 0.00000 0.00298 0.00263 2.34908 A47 1.91278 0.00041 0.00000 -0.00354 -0.00283 1.90995 A48 2.02393 -0.00028 0.00000 0.00055 0.00019 2.02412 A49 1.89318 -0.00082 0.00000 -0.00879 -0.00926 1.88392 D1 0.68533 0.00064 0.00000 -0.08761 -0.08822 0.59711 D2 -2.96044 0.00079 0.00000 0.04778 0.04821 -2.91223 D3 -1.11017 0.00178 0.00000 -0.02746 -0.02742 -1.13759 D4 -2.55435 -0.00041 0.00000 -0.13321 -0.13387 -2.68822 D5 0.08307 -0.00026 0.00000 0.00218 0.00256 0.08563 D6 1.93334 0.00073 0.00000 -0.07306 -0.07307 1.86027 D7 0.00174 0.00009 0.00000 0.00080 0.00088 0.00262 D8 3.04615 -0.00108 0.00000 -0.05020 -0.04966 2.99649 D9 -3.03815 0.00109 0.00000 0.04692 0.04654 -2.99160 D10 0.00626 -0.00008 0.00000 -0.00408 -0.00399 0.00227 D11 -0.65328 -0.00086 0.00000 0.08216 0.08278 -0.57050 D12 1.46329 0.00005 0.00000 0.08132 0.08173 1.54501 D13 -2.79211 -0.00002 0.00000 0.07271 0.07318 -2.71893 D14 2.98316 -0.00101 0.00000 -0.05269 -0.05256 2.93059 D15 -1.18346 -0.00009 0.00000 -0.05353 -0.05362 -1.23708 D16 0.84433 -0.00016 0.00000 -0.06214 -0.06217 0.78216 D17 1.17174 -0.00220 0.00000 0.01961 0.01954 1.19128 D18 -2.99488 -0.00129 0.00000 0.01877 0.01849 -2.97640 D19 -0.96709 -0.00136 0.00000 0.01016 0.00994 -0.95716 D20 -0.96723 0.00062 0.00000 0.01551 0.01563 -0.95161 D21 0.98654 0.00104 0.00000 0.01039 0.01005 0.99659 D22 -3.09293 0.00107 0.00000 0.02008 0.01866 -3.07428 D23 -3.05176 -0.00105 0.00000 -0.00554 -0.00477 -3.05654 D24 -1.09799 -0.00063 0.00000 -0.01065 -0.01035 -1.10834 D25 1.10572 -0.00059 0.00000 -0.00097 -0.00174 1.10398 D26 1.15557 -0.00018 0.00000 0.00612 0.00678 1.16235 D27 3.10935 0.00024 0.00000 0.00101 0.00120 3.11055 D28 -0.97012 0.00028 0.00000 0.01069 0.00981 -0.96032 D29 -0.00482 -0.00011 0.00000 0.00169 0.00166 -0.00316 D30 2.09712 0.00064 0.00000 0.00036 0.00023 2.09735 D31 -2.14237 0.00031 0.00000 -0.01155 -0.01160 -2.15397 D32 -2.10639 -0.00079 0.00000 0.00219 0.00230 -2.10408 D33 -0.00445 -0.00003 0.00000 0.00086 0.00088 -0.00357 D34 2.03925 -0.00036 0.00000 -0.01105 -0.01096 2.02829 D35 2.13266 -0.00043 0.00000 0.01401 0.01403 2.14669 D36 -2.04859 0.00032 0.00000 0.01268 0.01261 -2.03598 D37 -0.00489 -0.00001 0.00000 0.00077 0.00077 -0.00412 D38 0.65966 0.00106 0.00000 -0.08363 -0.08428 0.57538 D39 -3.00241 0.00078 0.00000 0.04885 0.04881 -2.95360 D40 -1.19293 0.00260 0.00000 -0.01250 -0.01236 -1.20529 D41 -1.45520 0.00000 0.00000 -0.08466 -0.08514 -1.54033 D42 1.16591 -0.00029 0.00000 0.04782 0.04796 1.21387 D43 2.97539 0.00154 0.00000 -0.01353 -0.01321 2.96218 D44 2.80024 -0.00001 0.00000 -0.07675 -0.07728 2.72296 D45 -0.86184 -0.00030 0.00000 0.05573 0.05582 -0.80602 D46 0.94764 0.00153 0.00000 -0.00562 -0.00535 0.94229 D47 -0.68850 -0.00090 0.00000 0.08565 0.08638 -0.60212 D48 2.54675 0.00030 0.00000 0.13597 0.13683 2.68358 D49 2.98315 -0.00060 0.00000 -0.04728 -0.04770 2.93545 D50 -0.06479 0.00060 0.00000 0.00303 0.00275 -0.06204 D51 1.13357 -0.00213 0.00000 0.01831 0.01820 1.15177 D52 -1.91437 -0.00093 0.00000 0.06862 0.06865 -1.84572 D53 1.10017 0.00059 0.00000 0.00705 0.00706 1.10723 D54 3.05756 0.00091 0.00000 -0.00342 -0.00355 3.05401 D55 -1.10345 0.00059 0.00000 -0.00365 -0.00296 -1.10641 D56 -0.98810 -0.00097 0.00000 -0.01089 -0.01085 -0.99896 D57 0.96928 -0.00066 0.00000 -0.02136 -0.02146 0.94783 D58 3.09146 -0.00098 0.00000 -0.02160 -0.02087 3.07059 D59 -3.10889 -0.00024 0.00000 -0.00276 -0.00296 -3.11185 D60 -1.15150 0.00007 0.00000 -0.01323 -0.01356 -1.16507 D61 0.97068 -0.00025 0.00000 -0.01346 -0.01298 0.95770 D62 -1.16776 0.00193 0.00000 0.00372 0.00369 -1.16407 D63 -3.12818 -0.00076 0.00000 0.00824 0.00872 -3.11946 D64 0.66739 -0.00080 0.00000 -0.11562 -0.11653 0.55086 D65 1.96708 0.00226 0.00000 -0.00851 -0.00879 1.95828 D66 0.00666 -0.00043 0.00000 -0.00399 -0.00376 0.00290 D67 -2.48096 -0.00047 0.00000 -0.12785 -0.12901 -2.60998 D68 -0.00464 0.00074 0.00000 0.00159 0.00118 -0.00346 D69 3.13159 0.00100 0.00000 -0.00808 -0.00865 3.12295 D70 -0.00064 0.00006 0.00000 0.00197 0.00195 0.00131 D71 -1.92877 0.00065 0.00000 0.04646 0.04652 -1.88226 D72 1.90745 0.00054 0.00000 -0.07659 -0.07752 1.82993 D73 1.92224 -0.00061 0.00000 -0.03979 -0.03986 1.88238 D74 -0.00589 -0.00002 0.00000 0.00469 0.00471 -0.00118 D75 -2.45285 -0.00012 0.00000 -0.11836 -0.11933 -2.57218 D76 -1.89951 -0.00016 0.00000 0.08590 0.08666 -1.81285 D77 2.45554 0.00043 0.00000 0.13039 0.13122 2.58677 D78 0.00858 0.00033 0.00000 0.00734 0.00719 0.01577 D79 1.15976 -0.00149 0.00000 0.01081 0.01088 1.17064 D80 -1.97420 -0.00174 0.00000 0.01339 0.01363 -1.96057 D81 3.13730 0.00073 0.00000 -0.00657 -0.00698 3.13031 D82 0.00334 0.00047 0.00000 -0.00399 -0.00423 -0.00089 D83 -0.67327 0.00044 0.00000 0.11598 0.11671 -0.55657 D84 2.47595 0.00019 0.00000 0.11856 0.11946 2.59541 D85 0.00081 -0.00075 0.00000 0.00154 0.00190 0.00271 D86 -3.13472 -0.00095 0.00000 0.00358 0.00407 -3.13066 Item Value Threshold Converged? Maximum Force 0.034244 0.000450 NO RMS Force 0.003953 0.000300 NO Maximum Displacement 0.236278 0.001800 NO RMS Displacement 0.039000 0.001200 NO Predicted change in Energy= 6.651508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925262 -0.694226 -1.456112 2 6 0 -1.341509 -1.364671 -0.284615 3 6 0 -2.410540 -0.764902 0.567122 4 6 0 -2.403002 0.762155 0.572446 5 6 0 -1.323963 1.355440 -0.272878 6 6 0 -0.917519 0.686083 -1.451852 7 1 0 -0.491587 -1.274691 -2.286292 8 1 0 -1.155456 -2.444359 -0.178944 9 1 0 -3.403911 -1.130457 0.180727 10 1 0 -3.390847 1.141201 0.185291 11 1 0 -1.143188 2.437673 -0.174309 12 1 0 -0.479254 1.266382 -2.279357 13 1 0 -2.309075 1.134144 1.629009 14 1 0 -2.316001 -1.146412 1.620554 15 6 0 1.471065 -1.135441 0.208977 16 6 0 0.290899 -0.708291 1.001367 17 6 0 0.287057 0.719394 0.995443 18 6 0 1.468553 1.142165 0.199125 19 1 0 -0.078484 -1.322437 1.825096 20 1 0 -0.073840 1.335731 1.822582 21 8 0 1.939399 -2.213897 -0.123214 22 8 0 1.937160 2.219953 -0.133953 23 8 0 2.158473 0.002765 -0.256193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412503 0.000000 3 C 2.510881 1.492651 0.000000 4 C 2.901691 2.526799 1.527085 0.000000 5 C 2.400028 2.720193 2.526281 1.493615 0.000000 6 C 1.380337 2.397457 2.900125 2.512017 1.415349 7 H 1.101913 2.176505 3.476240 3.996828 3.415300 8 H 2.178787 1.100685 2.225405 3.521746 3.804693 9 H 3.002206 2.127181 1.126817 2.176521 3.272861 10 H 3.484552 3.271085 2.177160 1.126677 2.127869 11 H 3.391061 3.809110 3.523121 2.225339 1.101646 12 H 2.172703 3.412466 3.994800 3.476756 2.178858 13 H 3.843936 3.292752 2.178135 1.124066 2.153275 14 H 3.406538 2.151032 1.124369 2.179158 3.290666 15 C 2.951199 2.864743 3.915664 4.329131 3.774765 16 C 2.741979 2.179298 2.736703 3.098917 2.913840 17 C 3.078663 2.938385 3.108637 2.723449 2.146760 18 C 3.441292 3.796667 4.338167 3.908033 2.840145 19 H 3.446448 2.459247 2.707735 3.364229 3.622669 20 H 3.949111 3.652319 3.383638 2.704963 2.440112 21 O 3.506038 3.392873 4.636606 5.310111 4.838604 22 O 4.293484 4.860237 5.320091 4.632622 3.376627 23 O 3.381572 3.757734 4.705640 4.697912 3.735956 6 7 8 9 10 6 C 0.000000 7 H 2.173095 0.000000 8 H 3.387709 2.499952 0.000000 9 H 3.485294 3.819505 2.628925 0.000000 10 H 3.000787 4.511205 4.240976 2.271700 0.000000 11 H 2.179704 4.320498 4.882049 4.238923 2.619565 12 H 1.101630 2.541112 4.317242 4.511149 3.816744 13 H 3.410116 4.943211 4.171956 2.902516 1.804051 14 H 3.841024 4.313744 2.503942 1.804689 2.906621 15 C 3.432438 3.177697 2.960129 4.875060 5.368598 16 C 3.069663 3.426630 2.549316 3.808319 4.200220 17 C 2.727887 3.918220 3.670064 4.208200 3.789623 18 C 2.937188 3.982542 4.459991 5.376435 4.859420 19 H 3.934020 4.132365 2.536682 3.714736 4.441871 20 H 3.443218 4.885863 4.411925 4.457257 3.704200 21 O 4.282189 3.386843 3.103924 5.460511 6.305821 22 O 3.498401 4.769058 5.596616 6.312789 5.445482 23 O 3.370200 3.574355 4.120257 5.693435 5.682068 11 12 13 14 15 11 H 0.000000 12 H 2.498791 0.000000 13 H 2.512058 4.317529 0.000000 14 H 4.176444 4.940093 2.280582 0.000000 15 C 4.443913 3.970428 4.632166 4.041601 0.000000 16 C 3.651836 3.905844 3.247824 2.715008 1.484295 17 C 2.523173 3.407454 2.704315 3.263113 2.336839 18 C 2.939215 3.154719 4.039197 4.645524 2.277628 19 H 4.389719 4.869202 3.323969 2.253731 2.246755 20 H 2.518998 4.122508 2.252639 3.350990 3.331237 21 O 5.580506 4.755121 5.685876 4.721088 1.221784 22 O 3.088297 3.369141 4.724144 5.700885 3.404925 23 O 4.103224 3.556336 4.979256 4.986352 1.408696 16 17 18 19 20 16 C 0.000000 17 C 1.427703 0.000000 18 C 2.335519 1.486201 0.000000 19 H 1.091855 2.234058 3.333372 0.000000 20 H 2.232813 1.092829 2.247678 2.658173 0.000000 21 O 2.499817 3.547651 3.404225 2.943206 4.520963 22 O 3.545947 2.500011 1.221540 4.522081 2.941768 23 O 2.361121 2.362700 1.407671 3.330450 3.328862 21 22 23 21 O 0.000000 22 O 4.433864 0.000000 23 O 2.231427 2.231557 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 -0.887119 0.690729 1.458842 2 6 0 -1.329221 1.357844 0.294940 3 6 0 -2.410666 0.751286 -0.536067 4 6 0 -2.394471 -0.775707 -0.540475 5 6 0 -1.296298 -1.362131 0.284757 6 6 0 -0.871540 -0.689516 1.455391 7 1 0 -0.441202 1.274330 2.280292 8 1 0 -1.151390 2.438494 0.185032 9 1 0 -3.398654 1.111460 -0.131257 10 1 0 -3.372648 -1.160089 -0.134494 11 1 0 -1.111209 -2.443390 0.183545 12 1 0 -0.414427 -1.266635 2.274885 13 1 0 -2.318352 -1.147997 -1.598364 14 1 0 -2.338198 1.132488 -1.591358 15 6 0 1.474814 1.144315 -0.251454 16 6 0 0.282384 0.709786 -1.021148 17 6 0 0.286844 -0.717893 -1.014165 18 6 0 1.485552 -1.133259 -0.239980 19 1 0 -0.105982 1.321148 -1.838188 20 1 0 -0.086045 -1.336946 -1.833922 21 8 0 1.943134 2.225699 0.071097 22 8 0 1.966531 -2.208081 0.084946 23 8 0 2.177389 0.010434 0.201455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513750 0.8473690 0.6467421 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4563122418 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000228 -0.006300 0.000535 Ang= 0.72 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) = -0.501755550577E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004078614 -0.012667691 0.008906342 2 6 0.012579454 0.011946327 0.001912313 3 6 0.001836736 0.000237140 -0.001552775 4 6 0.001852840 -0.000491429 -0.001960028 5 6 0.012025227 -0.011508854 0.000203746 6 6 -0.004631775 0.013259447 0.009818822 7 1 0.000182359 0.001638221 0.000323458 8 1 -0.001891661 -0.000340860 -0.000528518 9 1 0.000886849 0.000558649 0.000137075 10 1 0.000837298 -0.000679438 0.000100283 11 1 -0.001868232 -0.000060471 -0.000529013 12 1 0.000155402 -0.001473102 0.000285577 13 1 -0.000220194 0.000038519 -0.001130623 14 1 -0.000378033 0.000143133 -0.001183090 15 6 -0.000059713 -0.002916011 -0.002919671 16 6 -0.007713133 0.007061724 -0.005150940 17 6 -0.007266479 -0.007864014 -0.005189963 18 6 0.000539970 0.002779075 -0.002087975 19 1 -0.001200941 -0.001329015 -0.000935251 20 1 -0.000986605 0.001238766 -0.000960169 21 8 0.000006041 0.000707224 0.001245486 22 8 0.000014693 -0.000348356 0.000793079 23 8 -0.000621489 0.000071014 0.000401837 ------------------------------------------------------------------- Cartesian Forces: Max 0.013259447 RMS 0.004632822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013111658 RMS 0.002144517 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06272 0.00086 0.00661 0.00865 0.00987 Eigenvalues --- 0.01029 0.01304 0.01840 0.02069 0.02152 Eigenvalues --- 0.02257 0.03100 0.03451 0.03471 0.03751 Eigenvalues --- 0.04039 0.04775 0.04859 0.05094 0.05355 Eigenvalues --- 0.06714 0.06779 0.07261 0.07370 0.08144 Eigenvalues --- 0.08605 0.08624 0.08667 0.09624 0.10793 Eigenvalues --- 0.11289 0.12922 0.13070 0.15025 0.15825 Eigenvalues --- 0.15855 0.20085 0.21961 0.24997 0.25000 Eigenvalues --- 0.26426 0.29637 0.30622 0.31154 0.31157 Eigenvalues --- 0.31384 0.31387 0.31561 0.32245 0.33282 Eigenvalues --- 0.33369 0.33403 0.33836 0.33840 0.33876 Eigenvalues --- 0.33883 0.34759 0.37292 0.41551 0.43446 Eigenvalues --- 0.48833 0.94900 0.94903 Eigenvectors required to have negative eigenvalues: R15 R6 D77 D75 R20 1 0.57522 0.53411 0.14818 -0.14800 -0.13859 D84 D67 R13 D48 R1 1 0.13259 -0.13096 -0.12829 0.12473 -0.12361 RFO step: Lambda0=9.607186256D-04 Lambda=-3.35512876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02007041 RMS(Int)= 0.00036476 Iteration 2 RMS(Cart)= 0.00031604 RMS(Int)= 0.00020687 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66924 -0.01187 0.00000 -0.04240 -0.04238 2.62687 R2 2.60846 0.00457 0.00000 0.01640 0.01655 2.62500 R3 2.08231 -0.00103 0.00000 -0.00314 -0.00314 2.07918 R4 2.82070 -0.00439 0.00000 -0.01528 -0.01527 2.80543 R5 2.07999 -0.00004 0.00000 0.00091 0.00091 2.08090 R6 4.11828 -0.01198 0.00000 -0.04321 -0.04314 4.07514 R7 2.88577 -0.00370 0.00000 -0.01534 -0.01533 2.87045 R8 2.12938 -0.00101 0.00000 -0.00374 -0.00374 2.12563 R9 2.12475 -0.00119 0.00000 -0.00440 -0.00440 2.12035 R10 2.82252 -0.00438 0.00000 -0.01851 -0.01851 2.80401 R11 2.12911 -0.00100 0.00000 -0.00355 -0.00355 2.12556 R12 2.12418 -0.00107 0.00000 -0.00398 -0.00398 2.12020 R13 2.67462 -0.01311 0.00000 -0.05022 -0.05011 2.62451 R14 2.08181 -0.00041 0.00000 -0.00187 -0.00187 2.07994 R15 4.05679 -0.01097 0.00000 0.04595 0.04579 4.10258 R16 2.08178 -0.00093 0.00000 -0.00309 -0.00309 2.07869 R17 2.80491 0.00112 0.00000 0.00605 0.00611 2.81103 R18 2.30884 -0.00096 0.00000 -0.00132 -0.00132 2.30751 R19 2.66205 0.00007 0.00000 0.00142 0.00124 2.66329 R20 2.69797 -0.00621 0.00000 -0.03180 -0.03174 2.66623 R21 2.06331 0.00045 0.00000 0.00247 0.00247 2.06578 R22 2.80851 0.00134 0.00000 0.00239 0.00245 2.81097 R23 2.06515 0.00030 0.00000 -0.00064 -0.00064 2.06450 R24 2.30838 -0.00052 0.00000 -0.00070 -0.00070 2.30767 R25 2.66011 -0.00008 0.00000 0.00237 0.00220 2.66231 A1 2.06432 -0.00030 0.00000 0.00071 0.00066 2.06498 A2 2.08380 0.00143 0.00000 0.00974 0.00957 2.09337 A3 2.12573 -0.00115 0.00000 -0.01395 -0.01405 2.11168 A4 2.08701 0.00020 0.00000 0.00438 0.00427 2.09128 A5 2.08910 0.00018 0.00000 0.00353 0.00361 2.09271 A6 1.69684 -0.00055 0.00000 -0.00425 -0.00420 1.69264 A7 2.04927 -0.00067 0.00000 -0.00985 -0.00985 2.03942 A8 1.64961 0.00053 0.00000 0.00529 0.00540 1.65500 A9 1.68321 0.00083 0.00000 0.00430 0.00423 1.68745 A10 1.98260 -0.00040 0.00000 -0.00063 -0.00061 1.98199 A11 1.88111 0.00015 0.00000 -0.00205 -0.00208 1.87903 A12 1.91565 0.00010 0.00000 0.00342 0.00342 1.91907 A13 1.90705 0.00012 0.00000 -0.00381 -0.00382 1.90323 A14 1.91306 0.00013 0.00000 0.00442 0.00440 1.91747 A15 1.86014 -0.00008 0.00000 -0.00161 -0.00160 1.85854 A16 1.98100 -0.00008 0.00000 0.00167 0.00168 1.98268 A17 1.90805 0.00009 0.00000 -0.00358 -0.00360 1.90445 A18 1.91199 0.00001 0.00000 0.00392 0.00390 1.91590 A19 1.88105 0.00001 0.00000 -0.00401 -0.00400 1.87706 A20 1.91788 -0.00002 0.00000 0.00292 0.00288 1.92076 A21 1.85972 0.00001 0.00000 -0.00130 -0.00129 1.85843 A22 2.08409 0.00035 0.00000 0.00953 0.00937 2.09345 A23 2.04668 -0.00067 0.00000 -0.00711 -0.00718 2.03950 A24 1.66100 0.00029 0.00000 -0.00944 -0.00939 1.65162 A25 2.08518 0.00002 0.00000 0.00607 0.00603 2.09121 A26 1.70774 -0.00053 0.00000 -0.01840 -0.01835 1.68939 A27 1.68611 0.00102 0.00000 0.00599 0.00601 1.69211 A28 2.06449 -0.00021 0.00000 -0.00015 -0.00014 2.06435 A29 2.12547 -0.00107 0.00000 -0.01351 -0.01369 2.11178 A30 2.08385 0.00125 0.00000 0.00969 0.00946 2.09330 A31 2.35174 0.00005 0.00000 0.00184 0.00143 2.35316 A32 1.90896 -0.00071 0.00000 -0.00605 -0.00609 1.90286 A33 2.02236 0.00067 0.00000 0.00490 0.00449 2.02684 A34 1.76591 -0.00089 0.00000 -0.01967 -0.01968 1.74623 A35 1.87205 0.00063 0.00000 0.00754 0.00751 1.87956 A36 1.59316 -0.00065 0.00000 -0.03852 -0.03835 1.55480 A37 1.86262 0.00084 0.00000 0.00448 0.00452 1.86714 A38 2.10583 -0.00046 0.00000 0.00639 0.00521 2.11104 A39 2.17086 0.00010 0.00000 0.01860 0.01822 2.18908 A40 1.87627 0.00055 0.00000 -0.00614 -0.00619 1.87009 A41 1.76781 -0.00089 0.00000 -0.01766 -0.01768 1.75013 A42 1.60305 -0.00052 0.00000 -0.04107 -0.04061 1.56244 A43 1.85933 0.00104 0.00000 0.00787 0.00769 1.86702 A44 2.16727 -0.00002 0.00000 0.02340 0.02253 2.18979 A45 2.10324 -0.00058 0.00000 0.00733 0.00587 2.10911 A46 2.34908 0.00021 0.00000 0.00265 0.00238 2.35145 A47 1.90995 -0.00090 0.00000 -0.00682 -0.00673 1.90322 A48 2.02412 0.00069 0.00000 0.00444 0.00416 2.02828 A49 1.88392 -0.00028 0.00000 0.00049 0.00052 1.88443 D1 0.59711 0.00046 0.00000 -0.01090 -0.01087 0.58624 D2 -2.91223 -0.00055 0.00000 -0.01890 -0.01894 -2.93117 D3 -1.13759 0.00013 0.00000 -0.01555 -0.01562 -1.15321 D4 -2.68822 0.00021 0.00000 -0.03888 -0.03892 -2.72714 D5 0.08563 -0.00080 0.00000 -0.04688 -0.04700 0.03863 D6 1.86027 -0.00012 0.00000 -0.04352 -0.04368 1.81659 D7 0.00262 0.00004 0.00000 -0.00217 -0.00219 0.00043 D8 2.99649 -0.00008 0.00000 -0.03235 -0.03209 2.96440 D9 -2.99160 0.00007 0.00000 0.02442 0.02411 -2.96749 D10 0.00227 -0.00004 0.00000 -0.00576 -0.00579 -0.00352 D11 -0.57050 -0.00040 0.00000 0.00766 0.00762 -0.56288 D12 1.54501 -0.00040 0.00000 0.00100 0.00095 1.54597 D13 -2.71893 -0.00036 0.00000 -0.00024 -0.00029 -2.71922 D14 2.93059 0.00042 0.00000 0.01279 0.01277 2.94336 D15 -1.23708 0.00042 0.00000 0.00612 0.00610 -1.23098 D16 0.78216 0.00046 0.00000 0.00489 0.00486 0.78702 D17 1.19128 -0.00070 0.00000 0.00668 0.00676 1.19804 D18 -2.97640 -0.00070 0.00000 0.00002 0.00009 -2.97631 D19 -0.95716 -0.00066 0.00000 -0.00121 -0.00115 -0.95831 D20 -0.95161 -0.00057 0.00000 0.00403 0.00404 -0.94757 D21 0.99659 0.00020 0.00000 0.00337 0.00333 0.99991 D22 -3.07428 0.00020 0.00000 0.00982 0.00954 -3.06474 D23 -3.05654 -0.00078 0.00000 -0.00077 -0.00066 -3.05720 D24 -1.10834 -0.00001 0.00000 -0.00143 -0.00137 -1.10972 D25 1.10398 -0.00001 0.00000 0.00503 0.00484 1.10882 D26 1.16235 -0.00031 0.00000 0.00771 0.00778 1.17014 D27 3.11055 0.00045 0.00000 0.00705 0.00707 3.11762 D28 -0.96032 0.00046 0.00000 0.01350 0.01328 -0.94704 D29 -0.00316 0.00004 0.00000 0.00770 0.00766 0.00451 D30 2.09735 0.00006 0.00000 0.00115 0.00113 2.09849 D31 -2.15397 0.00012 0.00000 -0.00024 -0.00027 -2.15423 D32 -2.10408 0.00003 0.00000 0.01343 0.01341 -2.09067 D33 -0.00357 0.00005 0.00000 0.00689 0.00688 0.00331 D34 2.02829 0.00011 0.00000 0.00550 0.00548 2.03378 D35 2.14669 -0.00001 0.00000 0.01504 0.01503 2.16172 D36 -2.03598 0.00001 0.00000 0.00849 0.00850 -2.02748 D37 -0.00412 0.00007 0.00000 0.00711 0.00710 0.00299 D38 0.57538 0.00054 0.00000 -0.01860 -0.01864 0.55674 D39 -2.95360 -0.00028 0.00000 0.00605 0.00600 -2.94760 D40 -1.20529 0.00091 0.00000 0.00647 0.00653 -1.19876 D41 -1.54033 0.00048 0.00000 -0.01233 -0.01236 -1.55270 D42 1.21387 -0.00034 0.00000 0.01232 0.01228 1.22615 D43 2.96218 0.00085 0.00000 0.01275 0.01281 2.97499 D44 2.72296 0.00048 0.00000 -0.01010 -0.01013 2.71283 D45 -0.80602 -0.00034 0.00000 0.01455 0.01451 -0.79151 D46 0.94229 0.00085 0.00000 0.01497 0.01504 0.95733 D47 -0.60212 -0.00049 0.00000 0.01704 0.01707 -0.58505 D48 2.68358 -0.00018 0.00000 0.04848 0.04865 2.73223 D49 2.93545 0.00050 0.00000 -0.00525 -0.00540 2.93005 D50 -0.06204 0.00081 0.00000 0.02619 0.02617 -0.03586 D51 1.15177 -0.00038 0.00000 -0.00272 -0.00282 1.14895 D52 -1.84572 -0.00007 0.00000 0.02871 0.02875 -1.81696 D53 1.10723 -0.00011 0.00000 -0.00141 -0.00133 1.10590 D54 3.05401 0.00085 0.00000 -0.00220 -0.00216 3.05185 D55 -1.10641 -0.00002 0.00000 -0.00791 -0.00781 -1.11422 D56 -0.99896 -0.00043 0.00000 -0.00574 -0.00579 -1.00475 D57 0.94783 0.00053 0.00000 -0.00653 -0.00663 0.94119 D58 3.07059 -0.00035 0.00000 -0.01224 -0.01228 3.05831 D59 -3.11185 -0.00057 0.00000 -0.00937 -0.00937 -3.12122 D60 -1.16507 0.00039 0.00000 -0.01016 -0.01021 -1.17528 D61 0.95770 -0.00048 0.00000 -0.01587 -0.01586 0.94184 D62 -1.16407 0.00021 0.00000 -0.04349 -0.04351 -1.20757 D63 -3.11946 -0.00040 0.00000 -0.04530 -0.04526 3.11847 D64 0.55086 -0.00126 0.00000 -0.10011 -0.10015 0.45070 D65 1.95828 0.00075 0.00000 0.00483 0.00475 1.96304 D66 0.00290 0.00014 0.00000 0.00301 0.00300 0.00590 D67 -2.60998 -0.00072 0.00000 -0.05180 -0.05189 -2.66187 D68 -0.00346 -0.00013 0.00000 -0.00827 -0.00829 -0.01175 D69 3.12295 0.00029 0.00000 0.02986 0.02982 -3.13042 D70 0.00131 -0.00004 0.00000 0.00122 0.00116 0.00247 D71 -1.88226 0.00030 0.00000 0.02031 0.02038 -1.86188 D72 1.82993 -0.00030 0.00000 -0.04558 -0.04604 1.78389 D73 1.88238 -0.00043 0.00000 -0.01592 -0.01600 1.86638 D74 -0.00118 -0.00009 0.00000 0.00317 0.00322 0.00203 D75 -2.57218 -0.00069 0.00000 -0.06272 -0.06320 -2.63538 D76 -1.81285 0.00028 0.00000 0.03654 0.03674 -1.77611 D77 2.58677 0.00061 0.00000 0.05563 0.05597 2.64273 D78 0.01577 0.00002 0.00000 -0.01025 -0.01045 0.00532 D79 1.17064 -0.00032 0.00000 0.03767 0.03780 1.20844 D80 -1.96057 -0.00058 0.00000 0.00280 0.00290 -1.95766 D81 3.13031 0.00027 0.00000 0.02649 0.02645 -3.12642 D82 -0.00089 0.00001 0.00000 -0.00839 -0.00845 -0.00934 D83 -0.55657 0.00103 0.00000 0.09578 0.09570 -0.46087 D84 2.59541 0.00077 0.00000 0.06091 0.06080 2.65621 D85 0.00271 0.00008 0.00000 0.01030 0.01032 0.01303 D86 -3.13066 -0.00013 0.00000 -0.01733 -0.01732 3.13521 Item Value Threshold Converged? Maximum Force 0.013112 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.093263 0.001800 NO RMS Displacement 0.020117 0.001200 NO Predicted change in Energy=-1.300497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914357 -0.693007 -1.425209 2 6 0 -1.329935 -1.351603 -0.273747 3 6 0 -2.397164 -0.759145 0.571214 4 6 0 -2.399040 0.759829 0.570509 5 6 0 -1.337955 1.354777 -0.279114 6 6 0 -0.918844 0.696076 -1.427728 7 1 0 -0.442234 -1.259481 -2.241765 8 1 0 -1.152857 -2.433050 -0.165650 9 1 0 -3.385589 -1.127634 0.180716 10 1 0 -3.389211 1.126795 0.183121 11 1 0 -1.166475 2.437037 -0.175440 12 1 0 -0.447642 1.262592 -2.244441 13 1 0 -2.308046 1.139980 1.622176 14 1 0 -2.308416 -1.139780 1.622984 15 6 0 1.450966 -1.142341 0.179722 16 6 0 0.287734 -0.704167 0.996816 17 6 0 0.293393 0.706728 0.998361 18 6 0 1.458463 1.137175 0.179838 19 1 0 -0.109093 -1.337093 1.794901 20 1 0 -0.093661 1.341289 1.799020 21 8 0 1.925245 -2.223368 -0.132500 22 8 0 1.935419 2.216181 -0.135614 23 8 0 2.138466 -0.004486 -0.288152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390078 0.000000 3 C 2.487729 1.484569 0.000000 4 C 2.880608 2.512748 1.518975 0.000000 5 C 2.384615 2.706397 2.512697 1.483821 0.000000 6 C 1.389093 2.386139 2.880776 2.487569 1.388833 7 H 1.100254 2.160925 3.461927 3.976882 3.389493 8 H 2.161278 1.101167 2.212064 3.505621 3.794044 9 H 2.979074 2.117171 1.124837 2.165118 3.250633 10 H 3.467463 3.254505 2.165997 1.124799 2.115015 11 H 3.379742 3.793439 3.505376 2.211037 1.100654 12 H 2.171020 3.390588 3.976929 3.461888 2.159552 13 H 3.819524 3.280124 2.172357 1.121961 2.145254 14 H 3.381492 2.144734 1.122043 2.173576 3.283685 15 C 2.893520 2.825391 3.886928 4.312019 3.771499 16 C 2.703951 2.156469 2.718977 3.089300 2.917210 17 C 3.048214 2.913792 3.093595 2.726733 2.170991 18 C 3.399414 3.764959 4.314517 3.895554 2.842171 19 H 3.381183 2.402076 2.658326 3.337674 3.613558 20 H 3.899686 3.616131 3.350441 2.676211 2.422207 21 O 3.475118 3.372851 4.617616 5.300295 4.844904 22 O 4.271727 4.838461 5.303154 4.626781 3.387859 23 O 3.329668 3.720852 4.677602 4.680858 3.732717 6 7 8 9 10 6 C 0.000000 7 H 2.171179 0.000000 8 H 3.382164 2.488475 0.000000 9 H 3.463790 3.814333 2.609439 0.000000 10 H 2.980447 4.501006 4.218461 2.254433 0.000000 11 H 2.158817 4.296332 4.870116 4.214047 2.604968 12 H 1.099996 2.522080 4.298426 4.497343 3.816323 13 H 3.380658 4.916168 4.159005 2.894992 1.799992 14 H 3.822058 4.293396 2.491400 1.800164 2.894597 15 C 3.402892 3.075960 2.926621 4.836578 5.345681 16 C 3.048758 3.365953 2.532917 3.786641 4.187415 17 C 2.712110 3.860770 3.647571 4.191460 3.795081 18 C 2.903519 3.901381 4.436763 5.347354 4.847686 19 H 3.895486 4.051133 2.476757 3.658537 4.407692 20 H 3.392511 4.818034 4.384913 4.421683 3.676655 21 O 4.276636 3.314067 3.085414 5.431731 6.290203 22 O 3.482398 4.708432 5.581550 6.292400 5.444266 23 O 3.337149 3.471546 4.092156 5.656544 5.661899 11 12 13 14 15 11 H 0.000000 12 H 2.485318 0.000000 13 H 2.493384 4.292652 0.000000 14 H 4.163170 4.918419 2.279760 0.000000 15 C 4.448492 3.907042 4.628156 4.026905 0.000000 16 C 3.654596 3.861951 3.245000 2.705890 1.487531 17 C 2.550096 3.372519 2.710043 3.251024 2.330065 18 C 2.950620 3.086437 4.033228 4.632124 2.279529 19 H 4.386839 4.815522 3.316793 2.214837 2.254001 20 H 2.500017 4.059688 2.230538 3.330440 3.343115 21 O 5.592848 4.716228 5.684342 4.709540 1.221082 22 O 3.110001 3.321967 4.717523 5.689049 3.407902 23 O 4.110519 3.481452 4.972989 4.971528 1.409353 16 17 18 19 20 16 C 0.000000 17 C 1.410908 0.000000 18 C 2.329936 1.487499 0.000000 19 H 1.093164 2.230174 3.344796 0.000000 20 H 2.229996 1.092488 2.252221 2.678429 0.000000 21 O 2.502952 3.539386 3.407153 2.939199 4.529186 22 O 3.539166 2.502118 1.221168 4.531299 2.936904 23 O 2.359217 2.359075 1.408832 3.341627 3.339129 21 22 23 21 O 0.000000 22 O 4.439562 0.000000 23 O 2.234531 2.235141 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 -0.855932 0.691608 1.434503 2 6 0 -1.302741 1.352413 0.296076 3 6 0 -2.394092 0.762612 -0.519421 4 6 0 -2.398072 -0.756357 -0.520774 5 6 0 -1.314393 -1.353959 0.297905 6 6 0 -0.862289 -0.697470 1.435218 7 1 0 -0.360286 1.256273 2.238273 8 1 0 -1.127255 2.433771 0.184554 9 1 0 -3.370652 1.131887 -0.100821 10 1 0 -3.377493 -1.122529 -0.106256 11 1 0 -1.147404 -2.436302 0.187956 12 1 0 -0.369145 -1.265791 2.237595 13 1 0 -2.337161 -1.135128 -1.575107 14 1 0 -2.334365 1.144629 -1.572737 15 6 0 1.464042 1.140018 -0.235558 16 6 0 0.277724 0.704593 -1.020289 17 6 0 0.281364 -0.706305 -1.023953 18 6 0 1.468344 -1.139503 -0.239052 19 1 0 -0.140460 1.339197 -1.806041 20 1 0 -0.128896 -1.339194 -1.814313 21 8 0 1.948409 2.219953 0.064730 22 8 0 1.952456 -2.219606 0.061389 23 8 0 2.162810 0.000563 0.211253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603001 0.8575932 0.6508948 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8220021073 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001419 -0.002585 0.002860 Ang= -0.47 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) = -0.511033998367E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001788132 -0.007925181 -0.004375967 2 6 0.002657525 -0.003541562 0.002188221 3 6 -0.002995557 -0.001815020 0.002912832 4 6 -0.002957987 0.001598873 0.003296061 5 6 0.003047607 0.004084039 0.003104322 6 6 0.002318925 0.007121909 -0.004410889 7 1 0.000440853 0.000620834 -0.001324534 8 1 -0.001160985 -0.001345903 -0.000243847 9 1 -0.000907522 -0.000554329 -0.000305647 10 1 -0.001076371 0.000431089 -0.000258005 11 1 -0.000877807 0.001570914 0.000168758 12 1 0.000404346 -0.000568436 -0.001578587 13 1 -0.000314910 0.000555853 0.000740692 14 1 -0.000480362 -0.000371591 0.000740705 15 6 0.002557707 -0.001184422 0.000929906 16 6 -0.000727155 0.002903781 0.000540696 17 6 -0.000760303 -0.003084174 -0.000088756 18 6 0.001655807 0.001665033 0.000823589 19 1 0.000325367 -0.000731091 -0.000447038 20 1 -0.000523508 0.000972203 -0.000783188 21 8 -0.000842694 0.000824048 -0.000196547 22 8 -0.000588517 -0.001011763 -0.000130296 23 8 -0.000982591 -0.000215102 -0.001302481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007925181 RMS 0.002161878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007947100 RMS 0.001336694 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06215 0.00048 0.00631 0.00659 0.00865 Eigenvalues --- 0.01030 0.01292 0.01720 0.02068 0.02141 Eigenvalues --- 0.02270 0.03000 0.03021 0.03448 0.03729 Eigenvalues --- 0.04094 0.04747 0.04869 0.05094 0.05305 Eigenvalues --- 0.06396 0.06962 0.07327 0.07429 0.08174 Eigenvalues --- 0.08614 0.08646 0.08709 0.09757 0.10835 Eigenvalues --- 0.11359 0.12954 0.13027 0.14891 0.15744 Eigenvalues --- 0.15763 0.20114 0.21908 0.24991 0.24994 Eigenvalues --- 0.26563 0.29628 0.30559 0.31155 0.31176 Eigenvalues --- 0.31384 0.31401 0.31566 0.32347 0.33267 Eigenvalues --- 0.33370 0.33412 0.33836 0.33855 0.33878 Eigenvalues --- 0.33884 0.34796 0.39843 0.41738 0.43444 Eigenvalues --- 0.48842 0.94902 0.94908 Eigenvectors required to have negative eigenvalues: R15 R6 D75 D77 D84 1 0.56293 0.53613 -0.15883 0.15533 0.15012 D67 R20 D83 D64 D48 1 -0.14629 -0.14092 0.13319 -0.12931 0.12720 RFO step: Lambda0=1.265653586D-06 Lambda=-1.73908164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02841073 RMS(Int)= 0.00073748 Iteration 2 RMS(Cart)= 0.00077269 RMS(Int)= 0.00034968 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00034968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62687 0.00566 0.00000 0.03684 0.03688 2.66375 R2 2.62500 0.00795 0.00000 0.03161 0.03165 2.65666 R3 2.07918 0.00085 0.00000 0.00417 0.00417 2.08335 R4 2.80543 0.00597 0.00000 0.03646 0.03664 2.84207 R5 2.08090 0.00111 0.00000 0.00908 0.00908 2.08999 R6 4.07514 0.00111 0.00000 -0.15785 -0.15818 3.91696 R7 2.87045 0.00484 0.00000 0.02260 0.02274 2.89318 R8 2.12563 0.00109 0.00000 0.00540 0.00540 2.13104 R9 2.12035 0.00078 0.00000 0.00372 0.00372 2.12407 R10 2.80401 0.00610 0.00000 0.02927 0.02918 2.83319 R11 2.12556 0.00118 0.00000 0.00640 0.00640 2.13197 R12 2.12020 0.00086 0.00000 0.00423 0.00423 2.12443 R13 2.62451 0.00647 0.00000 0.03248 0.03248 2.65699 R14 2.07994 0.00142 0.00000 0.00687 0.00687 2.08680 R15 4.10258 -0.00016 0.00000 0.06882 0.06904 4.17162 R16 2.07869 0.00105 0.00000 0.00464 0.00464 2.08333 R17 2.81103 0.00084 0.00000 0.01356 0.01341 2.82444 R18 2.30751 -0.00101 0.00000 -0.00240 -0.00240 2.30512 R19 2.66329 -0.00004 0.00000 -0.00289 -0.00307 2.66022 R20 2.66623 0.00023 0.00000 0.00380 0.00373 2.66996 R21 2.06578 -0.00002 0.00000 0.00503 0.00503 2.07081 R22 2.81097 0.00068 0.00000 0.00003 0.00024 2.81120 R23 2.06450 0.00018 0.00000 -0.00079 -0.00079 2.06371 R24 2.30767 -0.00109 0.00000 -0.00236 -0.00236 2.30531 R25 2.66231 0.00033 0.00000 0.00251 0.00252 2.66483 A1 2.06498 -0.00087 0.00000 -0.00726 -0.00703 2.05795 A2 2.09337 0.00175 0.00000 0.01821 0.01779 2.11116 A3 2.11168 -0.00090 0.00000 -0.01579 -0.01604 2.09564 A4 2.09128 0.00091 0.00000 -0.00462 -0.00563 2.08566 A5 2.09271 -0.00054 0.00000 -0.00400 -0.00562 2.08709 A6 1.69264 -0.00032 0.00000 0.01704 0.01705 1.70969 A7 2.03942 -0.00045 0.00000 -0.02274 -0.02430 2.01512 A8 1.65500 -0.00069 0.00000 0.03118 0.03120 1.68620 A9 1.68745 0.00127 0.00000 0.03750 0.03805 1.72550 A10 1.98199 0.00007 0.00000 -0.00348 -0.00329 1.97870 A11 1.87903 -0.00019 0.00000 -0.00292 -0.00309 1.87594 A12 1.91907 0.00023 0.00000 0.00760 0.00766 1.92673 A13 1.90323 0.00045 0.00000 0.00053 0.00063 1.90386 A14 1.91747 -0.00039 0.00000 0.00357 0.00335 1.92081 A15 1.85854 -0.00017 0.00000 -0.00573 -0.00569 1.85285 A16 1.98268 -0.00005 0.00000 -0.00164 -0.00175 1.98094 A17 1.90445 0.00031 0.00000 -0.00217 -0.00225 1.90220 A18 1.91590 -0.00017 0.00000 0.00711 0.00722 1.92311 A19 1.87706 -0.00002 0.00000 -0.00406 -0.00393 1.87312 A20 1.92076 0.00010 0.00000 0.00600 0.00589 1.92665 A21 1.85843 -0.00018 0.00000 -0.00591 -0.00590 1.85252 A22 2.09345 0.00068 0.00000 0.01041 0.00988 2.10334 A23 2.03950 -0.00043 0.00000 -0.01406 -0.01389 2.02562 A24 1.65162 -0.00056 0.00000 -0.01443 -0.01432 1.63730 A25 2.09121 -0.00029 0.00000 0.01126 0.01133 2.10255 A26 1.68939 -0.00036 0.00000 -0.02599 -0.02560 1.66379 A27 1.69211 0.00104 0.00000 0.01980 0.01962 1.71174 A28 2.06435 -0.00084 0.00000 -0.00509 -0.00482 2.05952 A29 2.11178 -0.00097 0.00000 -0.01850 -0.01871 2.09306 A30 2.09330 0.00181 0.00000 0.02018 0.01994 2.11324 A31 2.35316 -0.00006 0.00000 -0.00232 -0.00194 2.35123 A32 1.90286 -0.00013 0.00000 -0.00028 -0.00113 1.90173 A33 2.02684 0.00020 0.00000 0.00230 0.00269 2.02953 A34 1.74623 -0.00034 0.00000 -0.00791 -0.00768 1.73855 A35 1.87956 0.00091 0.00000 0.02398 0.02357 1.90313 A36 1.55480 -0.00050 0.00000 -0.01335 -0.01359 1.54121 A37 1.86714 0.00005 0.00000 -0.00430 -0.00443 1.86271 A38 2.11104 -0.00013 0.00000 -0.01078 -0.01071 2.10033 A39 2.18908 0.00005 0.00000 0.01361 0.01376 2.20284 A40 1.87009 0.00145 0.00000 -0.00898 -0.00877 1.86131 A41 1.75013 -0.00046 0.00000 -0.01566 -0.01564 1.73449 A42 1.56244 -0.00102 0.00000 -0.04527 -0.04475 1.51769 A43 1.86702 -0.00007 0.00000 0.00293 0.00233 1.86935 A44 2.18979 0.00011 0.00000 0.03120 0.03025 2.22004 A45 2.10911 0.00000 0.00000 0.00270 0.00120 2.11031 A46 2.35145 0.00019 0.00000 0.00142 0.00156 2.35301 A47 1.90322 -0.00008 0.00000 -0.00026 -0.00056 1.90266 A48 2.02828 -0.00010 0.00000 -0.00134 -0.00121 2.02707 A49 1.88443 0.00024 0.00000 0.00284 0.00183 1.88626 D1 0.58624 0.00016 0.00000 0.03213 0.03210 0.61835 D2 -2.93117 -0.00020 0.00000 -0.06741 -0.06760 -2.99877 D3 -1.15321 0.00097 0.00000 -0.01371 -0.01355 -1.16676 D4 -2.72714 -0.00006 0.00000 -0.00084 -0.00107 -2.72821 D5 0.03863 -0.00043 0.00000 -0.10039 -0.10078 -0.06214 D6 1.81659 0.00074 0.00000 -0.04668 -0.04672 1.76987 D7 0.00043 -0.00003 0.00000 -0.01721 -0.01735 -0.01692 D8 2.96440 0.00013 0.00000 -0.03692 -0.03664 2.92776 D9 -2.96749 -0.00007 0.00000 0.01263 0.01206 -2.95544 D10 -0.00352 0.00009 0.00000 -0.00709 -0.00723 -0.01075 D11 -0.56288 -0.00047 0.00000 -0.04180 -0.04170 -0.60458 D12 1.54597 0.00001 0.00000 -0.04536 -0.04511 1.50085 D13 -2.71922 -0.00019 0.00000 -0.04977 -0.04957 -2.76879 D14 2.94336 -0.00009 0.00000 0.05098 0.05031 2.99367 D15 -1.23098 0.00039 0.00000 0.04742 0.04689 -1.18409 D16 0.78702 0.00019 0.00000 0.04301 0.04244 0.82946 D17 1.19804 -0.00109 0.00000 -0.00408 -0.00414 1.19389 D18 -2.97631 -0.00061 0.00000 -0.00764 -0.00756 -2.98386 D19 -0.95831 -0.00080 0.00000 -0.01205 -0.01201 -0.97032 D20 -0.94757 0.00058 0.00000 0.00861 0.00884 -0.93873 D21 0.99991 0.00078 0.00000 0.00822 0.00818 1.00809 D22 -3.06474 0.00084 0.00000 0.02295 0.02289 -3.04185 D23 -3.05720 -0.00016 0.00000 0.00439 0.00464 -3.05256 D24 -1.10972 0.00004 0.00000 0.00400 0.00398 -1.10574 D25 1.10882 0.00011 0.00000 0.01873 0.01869 1.12751 D26 1.17014 0.00023 0.00000 0.01615 0.01616 1.18629 D27 3.11762 0.00043 0.00000 0.01576 0.01550 3.13312 D28 -0.94704 0.00049 0.00000 0.03049 0.03021 -0.91682 D29 0.00451 -0.00003 0.00000 0.03328 0.03313 0.03763 D30 2.09849 0.00014 0.00000 0.02552 0.02543 2.12392 D31 -2.15423 0.00001 0.00000 0.02118 0.02110 -2.13314 D32 -2.09067 -0.00014 0.00000 0.03888 0.03874 -2.05193 D33 0.00331 0.00002 0.00000 0.03111 0.03104 0.03435 D34 2.03378 -0.00011 0.00000 0.02677 0.02671 2.06048 D35 2.16172 0.00003 0.00000 0.04345 0.04334 2.20506 D36 -2.02748 0.00020 0.00000 0.03568 0.03564 -1.99184 D37 0.00299 0.00007 0.00000 0.03135 0.03131 0.03429 D38 0.55674 0.00032 0.00000 -0.01727 -0.01724 0.53950 D39 -2.94760 0.00014 0.00000 0.00743 0.00726 -2.94034 D40 -1.19876 0.00094 0.00000 0.01982 0.01965 -1.17911 D41 -1.55270 -0.00003 0.00000 -0.01067 -0.01059 -1.56329 D42 1.22615 -0.00021 0.00000 0.01404 0.01391 1.24005 D43 2.97499 0.00059 0.00000 0.02642 0.02630 3.00128 D44 2.71283 0.00014 0.00000 -0.00454 -0.00447 2.70836 D45 -0.79151 -0.00004 0.00000 0.02016 0.02003 -0.77149 D46 0.95733 0.00076 0.00000 0.03254 0.03242 0.98975 D47 -0.58505 -0.00005 0.00000 0.00909 0.00909 -0.57595 D48 2.73223 0.00008 0.00000 0.03262 0.03271 2.76494 D49 2.93005 0.00016 0.00000 -0.01109 -0.01126 2.91879 D50 -0.03586 0.00028 0.00000 0.01243 0.01236 -0.02350 D51 1.14895 -0.00078 0.00000 -0.02128 -0.02128 1.12767 D52 -1.81696 -0.00065 0.00000 0.00225 0.00234 -1.81463 D53 1.10590 -0.00008 0.00000 -0.00069 -0.00055 1.10535 D54 3.05185 0.00012 0.00000 -0.00663 -0.00684 3.04501 D55 -1.11422 -0.00014 0.00000 -0.01482 -0.01491 -1.12913 D56 -1.00475 -0.00061 0.00000 -0.00430 -0.00435 -1.00910 D57 0.94119 -0.00041 0.00000 -0.01025 -0.01064 0.93055 D58 3.05831 -0.00066 0.00000 -0.01844 -0.01871 3.03960 D59 -3.12122 -0.00046 0.00000 -0.01454 -0.01442 -3.13564 D60 -1.17528 -0.00026 0.00000 -0.02048 -0.02071 -1.19599 D61 0.94184 -0.00051 0.00000 -0.02867 -0.02878 0.91306 D62 -1.20757 0.00100 0.00000 -0.05035 -0.05055 -1.25813 D63 3.11847 0.00013 0.00000 -0.07200 -0.07179 3.04667 D64 0.45070 0.00016 0.00000 -0.07359 -0.07364 0.37707 D65 1.96304 0.00037 0.00000 -0.03625 -0.03658 1.92645 D66 0.00590 -0.00050 0.00000 -0.05790 -0.05783 -0.05193 D67 -2.66187 -0.00047 0.00000 -0.05949 -0.05967 -2.72154 D68 -0.01175 0.00081 0.00000 0.07404 0.07407 0.06232 D69 -3.13042 0.00032 0.00000 0.08526 0.08521 -3.04521 D70 0.00247 0.00005 0.00000 -0.00031 -0.00044 0.00203 D71 -1.86188 0.00000 0.00000 0.01978 0.01974 -1.84214 D72 1.78389 -0.00009 0.00000 -0.05232 -0.05304 1.73085 D73 1.86638 0.00006 0.00000 -0.00112 -0.00126 1.86512 D74 0.00203 0.00001 0.00000 0.01898 0.01891 0.02095 D75 -2.63538 -0.00008 0.00000 -0.05313 -0.05386 -2.68925 D76 -1.77611 -0.00004 0.00000 -0.00826 -0.00826 -1.78437 D77 2.64273 -0.00009 0.00000 0.01183 0.01192 2.65465 D78 0.00532 -0.00018 0.00000 -0.06027 -0.06086 -0.05554 D79 1.20844 -0.00132 0.00000 0.05071 0.05078 1.25922 D80 -1.95766 -0.00089 0.00000 0.04100 0.04082 -1.91684 D81 -3.12642 0.00006 0.00000 0.03556 0.03574 -3.09068 D82 -0.00934 0.00049 0.00000 0.02586 0.02578 0.01644 D83 -0.46087 0.00018 0.00000 0.11357 0.11310 -0.34777 D84 2.65621 0.00061 0.00000 0.10386 0.10314 2.75935 D85 0.01303 -0.00081 0.00000 -0.06216 -0.06226 -0.04923 D86 3.13521 -0.00046 0.00000 -0.06980 -0.07009 3.06512 Item Value Threshold Converged? Maximum Force 0.007947 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.138751 0.001800 NO RMS Displacement 0.028290 0.001200 NO Predicted change in Energy=-1.027400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879179 -0.692382 -1.417067 2 6 0 -1.281867 -1.343981 -0.233759 3 6 0 -2.394307 -0.758847 0.592068 4 6 0 -2.415137 0.772004 0.585362 5 6 0 -1.355281 1.380494 -0.283103 6 6 0 -0.907586 0.713036 -1.436777 7 1 0 -0.374588 -1.246112 -2.225887 8 1 0 -1.142984 -2.437014 -0.137998 9 1 0 -3.367238 -1.142659 0.170415 10 1 0 -3.413042 1.123825 0.193934 11 1 0 -1.200664 2.468027 -0.169902 12 1 0 -0.415776 1.261597 -2.256901 13 1 0 -2.334842 1.165667 1.635318 14 1 0 -2.339561 -1.138953 1.648441 15 6 0 1.435074 -1.155665 0.150365 16 6 0 0.274288 -0.716473 0.983190 17 6 0 0.301202 0.695976 1.005569 18 6 0 1.453262 1.125002 0.167878 19 1 0 -0.120938 -1.369012 1.769841 20 1 0 -0.105878 1.351945 1.777971 21 8 0 1.930455 -2.234380 -0.130562 22 8 0 1.956560 2.199174 -0.116801 23 8 0 2.087195 -0.017968 -0.361575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409595 0.000000 3 C 2.517272 1.503960 0.000000 4 C 2.917759 2.536268 1.531007 0.000000 5 C 2.410262 2.725910 2.534221 1.499262 0.000000 6 C 1.405843 2.412189 2.914273 2.522941 1.406020 7 H 1.102460 2.191189 3.501081 4.017432 3.411045 8 H 2.179301 1.105974 2.216991 3.526956 3.826158 9 H 2.985513 2.133696 1.127696 2.178213 3.258826 10 H 3.509187 3.288601 2.177334 1.128188 2.127868 11 H 3.412764 3.813408 3.523932 2.218527 1.104287 12 H 2.176716 3.410609 4.014150 3.509360 2.189220 13 H 3.858543 3.301597 2.189899 1.124199 2.164724 14 H 3.424833 2.168739 1.124011 2.188060 3.323745 15 C 2.833239 2.750415 3.875142 4.327731 3.795533 16 C 2.663138 2.072764 2.697438 3.099490 2.942153 17 C 3.031502 2.864170 3.090835 2.749701 2.207527 18 C 3.354879 3.706497 4.304952 3.906842 2.855971 19 H 3.345018 2.315772 2.632045 3.354146 3.646638 20 H 3.871116 3.563429 3.331474 2.662955 2.410363 21 O 3.453534 3.335037 4.626333 5.332454 4.887395 22 O 4.253611 4.801567 5.308712 4.652052 3.415580 23 O 3.219980 3.622876 4.641358 4.668163 3.716516 6 7 8 9 10 6 C 0.000000 7 H 2.178312 0.000000 8 H 3.415414 2.523482 0.000000 9 H 3.475134 3.835221 2.591868 0.000000 10 H 3.017495 4.550202 4.235908 2.267069 0.000000 11 H 2.184230 4.324848 4.905484 4.224561 2.614167 12 H 1.102452 2.508239 4.324153 4.514802 3.874168 13 H 3.417557 4.956630 4.188614 2.922354 1.800514 14 H 3.872851 4.345460 2.511597 1.800193 2.896224 15 C 3.391034 2.988248 2.893335 4.802372 5.357443 16 C 3.049026 3.316585 2.495192 3.755390 4.195953 17 C 2.725163 3.830235 3.634424 4.187543 3.825888 18 C 2.884135 3.833188 4.418371 5.327242 4.866373 19 H 3.903350 4.005657 2.413515 3.625999 4.419918 20 H 3.374247 4.780480 4.370667 4.409508 3.674037 21 O 4.295105 3.268069 3.080120 5.417379 6.319477 22 O 3.486299 4.663957 5.576904 6.292310 5.485030 23 O 3.264834 3.323307 4.041760 5.594532 5.644900 11 12 13 14 15 11 H 0.000000 12 H 2.535171 0.000000 13 H 2.498263 4.340667 0.000000 14 H 4.196875 4.971447 2.304662 0.000000 15 C 4.492308 3.881201 4.669683 4.061081 0.000000 16 C 3.694069 3.858386 3.282573 2.730065 1.494627 17 C 2.603364 3.387875 2.750623 3.279310 2.333583 18 C 2.993516 3.064558 4.062606 4.658654 2.280806 19 H 4.432977 4.818889 3.368096 2.233820 2.255969 20 H 2.497680 4.047764 2.241279 3.348237 3.363293 21 O 5.649609 4.716775 5.733360 4.753719 1.219815 22 O 3.169096 3.329724 4.749125 5.719775 3.405623 23 O 4.126371 3.390341 4.994296 4.989282 1.407728 16 17 18 19 20 16 C 0.000000 17 C 1.412882 0.000000 18 C 2.333611 1.487625 0.000000 19 H 1.095824 2.241984 3.356262 0.000000 20 H 2.248234 1.092069 2.252735 2.721011 0.000000 21 O 2.507463 3.540090 3.406204 2.927218 4.544323 22 O 3.541330 2.501905 1.219917 4.539534 2.926022 23 O 2.362824 2.359782 1.410168 3.353224 3.356172 21 22 23 21 O 0.000000 22 O 4.433652 0.000000 23 O 2.233924 2.234435 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 -0.785085 0.698218 1.438320 2 6 0 -1.225204 1.365761 0.277441 3 6 0 -2.384775 0.809361 -0.502117 4 6 0 -2.437657 -0.720732 -0.503047 5 6 0 -1.353983 -1.356850 0.314751 6 6 0 -0.842315 -0.706398 1.451413 7 1 0 -0.234053 1.236024 2.227338 8 1 0 -1.067555 2.456254 0.181788 9 1 0 -3.330028 1.210656 -0.036115 10 1 0 -3.424729 -1.054177 -0.070252 11 1 0 -1.227489 -2.446617 0.188819 12 1 0 -0.326862 -1.270427 2.246133 13 1 0 -2.411639 -1.109154 -1.557692 14 1 0 -2.368195 1.195099 -1.557736 15 6 0 1.467777 1.123256 -0.226370 16 6 0 0.262698 0.713819 -1.009987 17 6 0 0.258737 -0.698708 -1.041404 18 6 0 1.436955 -1.157131 -0.257389 19 1 0 -0.152623 1.379568 -1.774918 20 1 0 -0.195469 -1.341001 -1.798882 21 8 0 1.997653 2.189543 0.038602 22 8 0 1.929382 -2.243406 -0.001028 23 8 0 2.117434 -0.031112 0.250157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559723 0.8617417 0.6527533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7207189972 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.002861 -0.005649 0.008617 Ang= -1.23 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) = -0.498289268273E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002897533 0.011376019 0.008496539 2 6 -0.002893832 0.008218958 -0.003397423 3 6 0.003867769 0.002681272 -0.005693889 4 6 0.003769236 -0.002585110 -0.006264537 5 6 0.004770153 -0.011569515 -0.001143213 6 6 -0.003034931 -0.009329184 0.012025594 7 1 -0.002337962 0.000309435 0.001365977 8 1 -0.000039890 0.002114554 -0.000837979 9 1 0.001592426 0.000941028 0.000148720 10 1 0.001434226 -0.000771961 0.000296653 11 1 -0.000429623 -0.002337432 -0.001378508 12 1 -0.002469566 -0.000170601 0.001393231 13 1 0.001051500 -0.000923278 -0.001884495 14 1 0.001091485 0.000898909 -0.001868077 15 6 0.000946845 0.003420473 0.003761396 16 6 -0.002930496 -0.003398105 -0.002979343 17 6 -0.005200715 0.003680756 -0.006759890 18 6 -0.001400189 -0.002527875 0.004016664 19 1 0.003480145 0.001660336 0.002441033 20 1 0.001586776 -0.001414074 0.000987147 21 8 -0.000795092 -0.001502482 -0.001596682 22 8 0.000107668 0.001738115 -0.001618479 23 8 0.000731600 -0.000510238 0.000489561 ------------------------------------------------------------------- Cartesian Forces: Max 0.012025594 RMS 0.003921931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014698782 RMS 0.002586523 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06235 -0.00361 0.00508 0.00668 0.00902 Eigenvalues --- 0.01032 0.01342 0.01836 0.02062 0.02161 Eigenvalues --- 0.02290 0.02894 0.03087 0.03442 0.03717 Eigenvalues --- 0.04111 0.04715 0.04961 0.05096 0.05408 Eigenvalues --- 0.06646 0.06994 0.07206 0.07479 0.08190 Eigenvalues --- 0.08601 0.08657 0.08686 0.09860 0.10723 Eigenvalues --- 0.11367 0.12899 0.12993 0.14777 0.15663 Eigenvalues --- 0.15711 0.20091 0.22024 0.24979 0.24987 Eigenvalues --- 0.26796 0.29646 0.30643 0.31155 0.31181 Eigenvalues --- 0.31384 0.31412 0.31563 0.32413 0.33286 Eigenvalues --- 0.33370 0.33446 0.33836 0.33873 0.33879 Eigenvalues --- 0.33885 0.34826 0.41086 0.43071 0.43444 Eigenvalues --- 0.50126 0.94902 0.94928 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.57427 0.53797 0.15554 -0.14757 -0.14137 D67 D4 D84 D48 D1 1 -0.13246 -0.12282 0.12223 0.12059 -0.11928 RFO step: Lambda0=1.351575290D-04 Lambda=-3.83258780D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.03719257 RMS(Int)= 0.00236548 Iteration 2 RMS(Cart)= 0.00255576 RMS(Int)= 0.00095145 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00095143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66375 -0.01141 0.00000 -0.04502 -0.04470 2.61905 R2 2.65666 -0.01437 0.00000 -0.03852 -0.03850 2.61816 R3 2.08335 -0.00223 0.00000 -0.00930 -0.00930 2.07405 R4 2.84207 -0.01103 0.00000 -0.04126 -0.04074 2.80133 R5 2.08999 -0.00217 0.00000 -0.00718 -0.00718 2.08281 R6 3.91696 0.00000 0.00000 -0.09430 -0.09376 3.82320 R7 2.89318 -0.00918 0.00000 -0.04040 -0.04009 2.85310 R8 2.13104 -0.00175 0.00000 -0.00745 -0.00745 2.12358 R9 2.12407 -0.00201 0.00000 -0.00956 -0.00956 2.11451 R10 2.83319 -0.01066 0.00000 -0.05242 -0.05266 2.78053 R11 2.13197 -0.00161 0.00000 -0.00577 -0.00577 2.12620 R12 2.12443 -0.00201 0.00000 -0.00939 -0.00939 2.11504 R13 2.65699 -0.01470 0.00000 -0.07102 -0.07131 2.58569 R14 2.08680 -0.00250 0.00000 -0.01368 -0.01368 2.07312 R15 4.17162 -0.00554 0.00000 0.21208 0.21137 4.38299 R16 2.08333 -0.00222 0.00000 -0.00980 -0.00980 2.07353 R17 2.82444 -0.00148 0.00000 0.00223 0.00207 2.82650 R18 2.30512 0.00137 0.00000 0.00162 0.00162 2.30674 R19 2.66022 -0.00097 0.00000 -0.00647 -0.00685 2.65337 R20 2.66996 -0.00213 0.00000 -0.01211 -0.01198 2.65798 R21 2.07081 -0.00049 0.00000 0.00119 0.00119 2.07200 R22 2.81120 -0.00198 0.00000 -0.01982 -0.01946 2.79175 R23 2.06371 -0.00074 0.00000 -0.00969 -0.00969 2.05403 R24 2.30531 0.00195 0.00000 0.00285 0.00285 2.30816 R25 2.66483 -0.00023 0.00000 0.00280 0.00257 2.66740 A1 2.05795 0.00122 0.00000 -0.00005 0.00080 2.05875 A2 2.11116 -0.00124 0.00000 0.00102 0.00051 2.11167 A3 2.09564 0.00018 0.00000 -0.00137 -0.00175 2.09389 A4 2.08566 -0.00182 0.00000 -0.02838 -0.03137 2.05428 A5 2.08709 0.00100 0.00000 -0.01454 -0.01841 2.06869 A6 1.70969 0.00031 0.00000 0.04014 0.04134 1.75102 A7 2.01512 0.00038 0.00000 -0.01814 -0.02168 1.99344 A8 1.68620 0.00157 0.00000 0.05206 0.05256 1.73876 A9 1.72550 -0.00095 0.00000 0.04091 0.04131 1.76681 A10 1.97870 -0.00042 0.00000 -0.00276 -0.00273 1.97596 A11 1.87594 0.00026 0.00000 -0.00603 -0.00581 1.87013 A12 1.92673 -0.00040 0.00000 -0.00131 -0.00156 1.92516 A13 1.90386 -0.00055 0.00000 -0.00239 -0.00260 1.90126 A14 1.92081 0.00073 0.00000 0.00240 0.00255 1.92337 A15 1.85285 0.00042 0.00000 0.01078 0.01079 1.86364 A16 1.98094 -0.00008 0.00000 0.00263 0.00184 1.98277 A17 1.90220 -0.00071 0.00000 -0.00580 -0.00546 1.89674 A18 1.92311 0.00067 0.00000 0.00523 0.00535 1.92846 A19 1.87312 0.00028 0.00000 0.00166 0.00164 1.87477 A20 1.92665 -0.00055 0.00000 -0.01082 -0.01032 1.91634 A21 1.85252 0.00040 0.00000 0.00740 0.00729 1.85981 A22 2.10334 -0.00146 0.00000 0.00743 0.00619 2.10953 A23 2.02562 0.00038 0.00000 0.00200 0.00190 2.02751 A24 1.63730 0.00172 0.00000 -0.02921 -0.02949 1.60781 A25 2.10255 0.00060 0.00000 0.00938 0.00895 2.11150 A26 1.66379 0.00098 0.00000 -0.01969 -0.01952 1.64427 A27 1.71174 -0.00139 0.00000 -0.00625 -0.00585 1.70589 A28 2.05952 0.00197 0.00000 0.00778 0.00790 2.06742 A29 2.09306 0.00011 0.00000 -0.00179 -0.00219 2.09087 A30 2.11324 -0.00186 0.00000 -0.00010 -0.00033 2.11291 A31 2.35123 -0.00065 0.00000 -0.00316 -0.00347 2.34775 A32 1.90173 0.00045 0.00000 0.00113 -0.00429 1.89744 A33 2.02953 0.00023 0.00000 0.00615 0.00571 2.03524 A34 1.73855 0.00127 0.00000 0.00924 0.00998 1.74852 A35 1.90313 -0.00290 0.00000 0.00770 0.00790 1.91103 A36 1.54121 0.00243 0.00000 0.05090 0.05084 1.59205 A37 1.86271 0.00004 0.00000 -0.00968 -0.01122 1.85150 A38 2.10033 -0.00055 0.00000 -0.02356 -0.02391 2.07642 A39 2.20284 0.00003 0.00000 -0.00412 -0.00545 2.19739 A40 1.86131 -0.00106 0.00000 -0.03509 -0.03551 1.82580 A41 1.73449 0.00051 0.00000 -0.01627 -0.01533 1.71917 A42 1.51769 0.00114 0.00000 -0.03866 -0.03780 1.47989 A43 1.86935 0.00016 0.00000 0.00840 0.00654 1.87590 A44 2.22004 -0.00003 0.00000 0.02506 0.02317 2.24321 A45 2.11031 -0.00043 0.00000 0.00655 0.00527 2.11558 A46 2.35301 -0.00001 0.00000 0.00439 0.00485 2.35786 A47 1.90266 0.00040 0.00000 -0.00083 -0.00424 1.89842 A48 2.02707 -0.00037 0.00000 -0.00144 -0.00099 2.02607 A49 1.88626 -0.00103 0.00000 -0.01064 -0.01543 1.87083 D1 0.61835 0.00059 0.00000 0.05227 0.05165 0.67000 D2 -2.99877 -0.00033 0.00000 -0.09538 -0.09487 -3.09364 D3 -1.16676 -0.00096 0.00000 -0.02603 -0.02574 -1.19250 D4 -2.72821 0.00149 0.00000 0.04988 0.04904 -2.67917 D5 -0.06214 0.00057 0.00000 -0.09777 -0.09748 -0.15962 D6 1.76987 -0.00007 0.00000 -0.02842 -0.02836 1.74151 D7 -0.01692 -0.00007 0.00000 -0.03448 -0.03499 -0.05191 D8 2.92776 0.00092 0.00000 -0.00144 -0.00198 2.92578 D9 -2.95544 -0.00079 0.00000 -0.03240 -0.03268 -2.98812 D10 -0.01075 0.00021 0.00000 0.00063 0.00033 -0.01042 D11 -0.60458 0.00030 0.00000 -0.07405 -0.07327 -0.67784 D12 1.50085 -0.00048 0.00000 -0.08292 -0.08215 1.41870 D13 -2.76879 -0.00004 0.00000 -0.07416 -0.07341 -2.84219 D14 2.99367 0.00099 0.00000 0.06663 0.06610 3.05977 D15 -1.18409 0.00021 0.00000 0.05776 0.05721 -1.12688 D16 0.82946 0.00064 0.00000 0.06652 0.06595 0.89541 D17 1.19389 0.00117 0.00000 -0.00232 -0.00214 1.19175 D18 -2.98386 0.00039 0.00000 -0.01119 -0.01102 -2.99489 D19 -0.97032 0.00082 0.00000 -0.00243 -0.00228 -0.97260 D20 -0.93873 -0.00128 0.00000 0.00481 0.00619 -0.93254 D21 1.00809 -0.00160 0.00000 0.00061 0.00076 1.00885 D22 -3.04185 -0.00124 0.00000 0.01903 0.01949 -3.02236 D23 -3.05256 0.00017 0.00000 0.01317 0.01385 -3.03870 D24 -1.10574 -0.00016 0.00000 0.00897 0.00842 -1.09732 D25 1.12751 0.00021 0.00000 0.02739 0.02715 1.15466 D26 1.18629 -0.00039 0.00000 0.01111 0.01185 1.19815 D27 3.13312 -0.00072 0.00000 0.00691 0.00641 3.13953 D28 -0.91682 -0.00035 0.00000 0.02534 0.02515 -0.89167 D29 0.03763 -0.00005 0.00000 0.07864 0.07914 0.11677 D30 2.12392 -0.00024 0.00000 0.07840 0.07860 2.20252 D31 -2.13314 0.00021 0.00000 0.08690 0.08723 -2.04591 D32 -2.05193 0.00029 0.00000 0.08972 0.09000 -1.96193 D33 0.03435 0.00009 0.00000 0.08948 0.08946 0.12382 D34 2.06048 0.00055 0.00000 0.09798 0.09809 2.15858 D35 2.20506 -0.00032 0.00000 0.07675 0.07704 2.28210 D36 -1.99184 -0.00051 0.00000 0.07651 0.07650 -1.91534 D37 0.03429 -0.00006 0.00000 0.08501 0.08513 0.11943 D38 0.53950 0.00019 0.00000 -0.06092 -0.06091 0.47859 D39 -2.94034 -0.00116 0.00000 0.00030 0.00025 -2.94009 D40 -1.17911 -0.00178 0.00000 -0.02132 -0.02103 -1.20013 D41 -1.56329 0.00093 0.00000 -0.05641 -0.05633 -1.61962 D42 1.24005 -0.00041 0.00000 0.00481 0.00483 1.24488 D43 3.00128 -0.00103 0.00000 -0.01681 -0.01645 2.98484 D44 2.70836 0.00059 0.00000 -0.06049 -0.06052 2.64784 D45 -0.77149 -0.00076 0.00000 0.00073 0.00064 -0.77084 D46 0.98975 -0.00138 0.00000 -0.02089 -0.02063 0.96911 D47 -0.57595 -0.00059 0.00000 0.03590 0.03586 -0.54009 D48 2.76494 -0.00184 0.00000 0.00266 0.00262 2.76756 D49 2.91879 0.00088 0.00000 -0.02658 -0.02685 2.89194 D50 -0.02350 -0.00037 0.00000 -0.05983 -0.06009 -0.08360 D51 1.12767 0.00177 0.00000 -0.00904 -0.00963 1.11804 D52 -1.81463 0.00052 0.00000 -0.04229 -0.04287 -1.85749 D53 1.10535 0.00008 0.00000 0.00777 0.00783 1.11318 D54 3.04501 0.00014 0.00000 0.00035 -0.00043 3.04458 D55 -1.12913 -0.00010 0.00000 0.00018 -0.00054 -1.12967 D56 -1.00910 0.00116 0.00000 0.00724 0.00754 -1.00156 D57 0.93055 0.00123 0.00000 -0.00018 -0.00072 0.92984 D58 3.03960 0.00099 0.00000 -0.00035 -0.00083 3.03877 D59 -3.13564 0.00060 0.00000 0.00325 0.00364 -3.13200 D60 -1.19599 0.00066 0.00000 -0.00417 -0.00461 -1.20060 D61 0.91306 0.00042 0.00000 -0.00434 -0.00473 0.90833 D62 -1.25813 -0.00135 0.00000 0.00629 0.00611 -1.25201 D63 3.04667 0.00130 0.00000 -0.00276 -0.00289 3.04378 D64 0.37707 0.00215 0.00000 0.06684 0.06616 0.44322 D65 1.92645 -0.00234 0.00000 -0.12190 -0.12217 1.80428 D66 -0.05193 0.00031 0.00000 -0.13095 -0.13117 -0.18310 D67 -2.72154 0.00116 0.00000 -0.06136 -0.06212 -2.78366 D68 0.06232 -0.00042 0.00000 0.17767 0.17716 0.23948 D69 -3.04521 -0.00118 0.00000 0.07632 0.07510 -2.97011 D70 0.00203 -0.00017 0.00000 -0.00519 -0.00509 -0.00306 D71 -1.84214 -0.00038 0.00000 0.02384 0.02358 -1.81856 D72 1.73085 0.00046 0.00000 -0.07444 -0.07538 1.65547 D73 1.86512 0.00008 0.00000 0.00417 0.00442 1.86954 D74 0.02095 -0.00013 0.00000 0.03320 0.03310 0.05405 D75 -2.68925 0.00071 0.00000 -0.06508 -0.06586 -2.75511 D76 -1.78437 -0.00104 0.00000 -0.07771 -0.07755 -1.86192 D77 2.65465 -0.00125 0.00000 -0.04868 -0.04888 2.60577 D78 -0.05554 -0.00042 0.00000 -0.14696 -0.14784 -0.20338 D79 1.25922 0.00029 0.00000 0.03458 0.03521 1.29443 D80 -1.91684 0.00080 0.00000 0.11648 0.11695 -1.79989 D81 -3.09068 -0.00062 0.00000 -0.00746 -0.00738 -3.09805 D82 0.01644 -0.00011 0.00000 0.07444 0.07437 0.09081 D83 -0.34777 -0.00128 0.00000 0.08884 0.08817 -0.25961 D84 2.75935 -0.00077 0.00000 0.17074 0.16992 2.92926 D85 -0.04923 0.00034 0.00000 -0.15694 -0.15642 -0.20565 D86 3.06512 0.00075 0.00000 -0.09210 -0.09203 2.97309 Item Value Threshold Converged? Maximum Force 0.014699 0.000450 NO RMS Force 0.002587 0.000300 NO Maximum Displacement 0.157603 0.001800 NO RMS Displacement 0.037940 0.001200 NO Predicted change in Energy=-2.496564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882547 -0.675125 -1.376948 2 6 0 -1.241222 -1.304533 -0.195413 3 6 0 -2.380266 -0.740628 0.567543 4 6 0 -2.409226 0.768885 0.564918 5 6 0 -1.400028 1.376001 -0.317084 6 6 0 -0.937593 0.708630 -1.418438 7 1 0 -0.384488 -1.228464 -2.183391 8 1 0 -1.157039 -2.401936 -0.137019 9 1 0 -3.321931 -1.124231 0.089075 10 1 0 -3.419473 1.109211 0.205046 11 1 0 -1.248793 2.456991 -0.207056 12 1 0 -0.473721 1.247993 -2.253845 13 1 0 -2.291088 1.164865 1.605074 14 1 0 -2.372080 -1.125103 1.618336 15 6 0 1.450820 -1.159230 0.168009 16 6 0 0.285398 -0.728045 1.000506 17 6 0 0.339348 0.676641 1.048558 18 6 0 1.469659 1.106614 0.200018 19 1 0 -0.065203 -1.385888 1.804580 20 1 0 -0.099946 1.346301 1.783421 21 8 0 1.936781 -2.238528 -0.130316 22 8 0 1.981596 2.179490 -0.080578 23 8 0 2.010212 -0.026608 -0.444975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385939 0.000000 3 C 2.455301 1.482401 0.000000 4 C 2.861252 2.498279 1.509793 0.000000 5 C 2.366055 2.687988 2.494704 1.471394 0.000000 6 C 1.385471 2.375038 2.850574 2.470433 1.368287 7 H 1.097541 2.166065 3.433476 3.955019 3.361199 8 H 2.143512 1.102175 2.180054 3.480632 3.790022 9 H 2.881236 2.107794 1.123751 2.154843 3.179597 10 H 3.481746 3.275867 2.152500 1.125134 2.102845 11 H 3.363471 3.761549 3.479224 2.189121 1.097050 12 H 2.152782 3.367727 3.943318 3.452702 2.150691 13 H 3.776508 3.231392 2.171480 1.119232 2.129145 14 H 3.375340 2.144929 1.118953 2.167548 3.308513 15 C 2.840044 2.720345 3.874542 4.333027 3.845782 16 C 2.649374 2.023148 2.700626 3.113124 3.000618 17 C 3.033707 2.823245 3.104243 2.792325 2.319377 18 C 3.345787 3.649503 4.285942 3.910622 2.928321 19 H 3.360857 2.321554 2.702987 3.416761 3.729778 20 H 3.832305 3.499316 3.321670 2.674123 2.470469 21 O 3.456433 3.313049 4.622511 5.330635 4.922804 22 O 4.246495 4.747437 5.288949 4.656800 3.483806 23 O 3.107604 3.502456 4.561942 4.602622 3.689635 6 7 8 9 10 6 C 0.000000 7 H 2.154858 0.000000 8 H 3.371322 2.482239 0.000000 9 H 3.364082 3.715312 2.523966 0.000000 10 H 2.992640 4.514476 4.190915 2.238577 0.000000 11 H 2.149664 4.270305 4.860297 4.148584 2.588086 12 H 1.097267 2.479066 4.274325 4.385091 3.839643 13 H 3.343908 4.869868 4.128319 2.932720 1.799007 14 H 3.826530 4.291193 2.487549 1.800238 2.843692 15 C 3.422022 2.983661 2.904874 4.773533 5.372797 16 C 3.067741 3.291864 2.485256 3.741724 4.211215 17 C 2.778070 3.820846 3.622486 4.191505 3.876514 18 C 2.927910 3.817210 4.395800 5.286617 4.889135 19 H 3.941563 4.003829 2.448320 3.690217 4.476065 20 H 3.370487 4.737719 4.342213 4.399492 3.683305 21 O 4.313587 3.259393 3.098140 5.379949 6.325289 22 O 3.531991 4.651272 5.553709 6.250661 5.513494 23 O 3.190261 3.193922 3.970957 5.470077 5.585167 11 12 13 14 15 11 H 0.000000 12 H 2.500352 0.000000 13 H 2.457597 4.266262 0.000000 14 H 4.174353 4.922310 2.291438 0.000000 15 C 4.528314 3.919688 4.633406 4.088909 0.000000 16 C 3.735826 3.882240 3.253750 2.757093 1.495720 17 C 2.695997 3.448680 2.732630 3.304961 2.319732 18 C 3.062549 3.133394 4.015071 4.663812 2.266148 19 H 4.496140 4.855412 3.391269 2.329029 2.242335 20 H 2.552543 4.055723 2.205863 3.361203 3.360374 21 O 5.674651 4.740857 5.698205 4.781609 1.220673 22 O 3.244751 3.408718 4.703904 5.723735 3.389774 23 O 4.104386 3.326641 4.911567 4.966732 1.404101 16 17 18 19 20 16 C 0.000000 17 C 1.406542 0.000000 18 C 2.325774 1.477329 0.000000 19 H 1.096455 2.233664 3.338111 0.000000 20 H 2.250413 1.086944 2.242381 2.732491 0.000000 21 O 2.507466 3.527003 3.393715 2.911831 4.545508 22 O 3.535476 2.496094 1.221424 4.522734 2.915736 23 O 2.357204 2.348827 1.411526 3.348953 3.362052 21 22 23 21 O 0.000000 22 O 4.418526 0.000000 23 O 2.235395 2.236174 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 -0.789335 0.691198 1.396442 2 6 0 -1.163315 1.345901 0.233544 3 6 0 -2.350112 0.835492 -0.493441 4 6 0 -2.439864 -0.671604 -0.502318 5 6 0 -1.425837 -1.327177 0.338498 6 6 0 -0.898705 -0.689581 1.428366 7 1 0 -0.241520 1.216295 2.189390 8 1 0 -1.036998 2.439568 0.181325 9 1 0 -3.258263 1.251835 0.021086 10 1 0 -3.449853 -0.974679 -0.109897 11 1 0 -1.322285 -2.412237 0.214244 12 1 0 -0.428119 -1.255169 2.242401 13 1 0 -2.374162 -1.061883 -1.549240 14 1 0 -2.363077 1.229513 -1.540645 15 6 0 1.506351 1.096447 -0.225732 16 6 0 0.296144 0.720377 -1.020181 17 6 0 0.291647 -0.684809 -1.081756 18 6 0 1.432597 -1.167916 -0.277179 19 1 0 -0.055456 1.399505 -1.805914 20 1 0 -0.199684 -1.329177 -1.806208 21 8 0 2.045589 2.152474 0.064222 22 8 0 1.910291 -2.263104 -0.023710 23 8 0 2.040618 -0.063562 0.357738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2696876 0.8643482 0.6579327 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 470.1492805030 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.002140 0.005519 0.008707 Ang= -1.21 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) = -0.450205730453E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9990 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 0.009640899 -0.008857344 -0.014212103 2 6 -0.007136760 -0.017500109 0.001141393 3 6 -0.006184033 -0.003588364 0.008559232 4 6 -0.009093366 0.003744001 0.007889849 5 6 0.004993141 0.015402287 0.012801018 6 6 0.007318360 0.007382223 -0.017922033 7 1 0.000800256 -0.002272945 -0.002537539 8 1 0.004386921 -0.003039093 0.002427930 9 1 -0.002262589 -0.001394943 -0.000097204 10 1 -0.002069766 0.001607753 0.000187098 11 1 0.000759001 0.004284609 -0.000317444 12 1 0.001417990 0.002294275 -0.003055727 13 1 -0.000685445 0.000708197 0.003300443 14 1 -0.000133787 -0.000778936 0.002531864 15 6 -0.005827285 -0.004880077 -0.012503499 16 6 0.003516007 -0.002725908 0.008496409 17 6 -0.006071859 0.003628038 -0.002634450 18 6 -0.004645808 0.005859434 -0.007398570 19 1 -0.000740114 0.001184674 0.001486392 20 1 -0.000444477 -0.000409169 0.002302488 21 8 0.000974264 0.000364828 0.002008447 22 8 0.000668521 -0.000542869 0.000612256 23 8 0.010819928 -0.000470562 0.006933748 ------------------------------------------------------------------- Cartesian Forces: Max 0.017922033 RMS 0.006186456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024028993 RMS 0.004057764 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06201 -0.00402 0.00501 0.00665 0.00984 Eigenvalues --- 0.01067 0.01764 0.02009 0.02060 0.02181 Eigenvalues --- 0.02289 0.02786 0.03296 0.03433 0.03754 Eigenvalues --- 0.04139 0.04693 0.05007 0.05114 0.05472 Eigenvalues --- 0.06706 0.06904 0.07109 0.07654 0.08168 Eigenvalues --- 0.08560 0.08606 0.08683 0.09847 0.10664 Eigenvalues --- 0.11303 0.12969 0.13029 0.14818 0.15660 Eigenvalues --- 0.15796 0.20031 0.21836 0.24912 0.24975 Eigenvalues --- 0.26714 0.29567 0.30710 0.31155 0.31181 Eigenvalues --- 0.31384 0.31416 0.31452 0.32368 0.33288 Eigenvalues --- 0.33370 0.33465 0.33837 0.33876 0.33882 Eigenvalues --- 0.33892 0.34772 0.41015 0.43247 0.45117 Eigenvalues --- 0.52687 0.94902 0.94932 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.58884 0.52098 0.15753 -0.14396 -0.13958 D67 D4 D48 D1 D11 1 -0.12812 -0.12372 0.12078 -0.12055 0.11880 RFO step: Lambda0=9.050111707D-05 Lambda=-9.19503407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.03317311 RMS(Int)= 0.00137026 Iteration 2 RMS(Cart)= 0.00138708 RMS(Int)= 0.00069185 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00069185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61905 0.02087 0.00000 0.00571 0.00600 2.62505 R2 2.61816 0.01892 0.00000 0.00979 0.00996 2.62812 R3 2.07405 0.00337 0.00000 0.00306 0.00306 2.07711 R4 2.80133 0.01574 0.00000 0.00526 0.00566 2.80699 R5 2.08281 0.00349 0.00000 -0.00068 -0.00068 2.08213 R6 3.82320 0.00357 0.00000 0.16788 0.16794 3.99114 R7 2.85310 0.01337 0.00000 0.01268 0.01295 2.86604 R8 2.12358 0.00241 0.00000 0.00232 0.00232 2.12590 R9 2.11451 0.00264 0.00000 0.00369 0.00369 2.11820 R10 2.78053 0.01733 0.00000 0.01963 0.01944 2.79998 R11 2.12620 0.00228 0.00000 0.00090 0.00090 2.12709 R12 2.11504 0.00325 0.00000 0.00328 0.00328 2.11832 R13 2.58569 0.02403 0.00000 0.02559 0.02547 2.61115 R14 2.07312 0.00429 0.00000 0.00564 0.00564 2.07876 R15 4.38299 -0.00287 0.00000 -0.20129 -0.20162 4.18136 R16 2.07353 0.00405 0.00000 0.00346 0.00346 2.07700 R17 2.82650 0.00415 0.00000 -0.01007 -0.01027 2.81623 R18 2.30674 -0.00043 0.00000 -0.00013 -0.00013 2.30661 R19 2.65337 0.00339 0.00000 0.00578 0.00536 2.65873 R20 2.65798 0.00728 0.00000 0.00159 0.00149 2.65947 R21 2.07200 0.00062 0.00000 -0.00464 -0.00464 2.06736 R22 2.79175 0.00373 0.00000 0.01271 0.01310 2.80485 R23 2.05403 0.00148 0.00000 0.00695 0.00695 2.06098 R24 2.30816 -0.00034 0.00000 -0.00090 -0.00090 2.30725 R25 2.66740 0.00420 0.00000 -0.00378 -0.00390 2.66350 A1 2.05875 -0.00224 0.00000 0.00176 0.00255 2.06130 A2 2.11167 0.00079 0.00000 -0.00412 -0.00460 2.10707 A3 2.09389 0.00138 0.00000 0.00401 0.00366 2.09755 A4 2.05428 0.00314 0.00000 0.02838 0.02537 2.07965 A5 2.06869 -0.00138 0.00000 0.02161 0.01830 2.08698 A6 1.75102 -0.00098 0.00000 -0.03954 -0.03856 1.71246 A7 1.99344 0.00055 0.00000 0.02742 0.02426 2.01770 A8 1.73876 -0.00408 0.00000 -0.05356 -0.05307 1.68568 A9 1.76681 0.00118 0.00000 -0.03669 -0.03600 1.73081 A10 1.97596 0.00092 0.00000 0.00255 0.00257 1.97853 A11 1.87013 -0.00068 0.00000 0.00430 0.00441 1.87454 A12 1.92516 0.00037 0.00000 -0.00137 -0.00150 1.92367 A13 1.90126 0.00105 0.00000 0.00133 0.00123 1.90249 A14 1.92337 -0.00148 0.00000 -0.00207 -0.00201 1.92136 A15 1.86364 -0.00019 0.00000 -0.00497 -0.00497 1.85868 A16 1.98277 0.00025 0.00000 0.00056 -0.00006 1.98271 A17 1.89674 0.00077 0.00000 0.00101 0.00118 1.89792 A18 1.92846 -0.00092 0.00000 -0.00323 -0.00304 1.92542 A19 1.87477 0.00034 0.00000 -0.00156 -0.00150 1.87326 A20 1.91634 0.00008 0.00000 0.00520 0.00553 1.92186 A21 1.85981 -0.00051 0.00000 -0.00218 -0.00227 1.85754 A22 2.10953 0.00156 0.00000 -0.01069 -0.01253 2.09700 A23 2.02751 0.00003 0.00000 0.00140 0.00115 2.02867 A24 1.60781 -0.00245 0.00000 0.03776 0.03782 1.64563 A25 2.11150 -0.00136 0.00000 -0.00896 -0.00943 2.10207 A26 1.64427 0.00033 0.00000 0.02877 0.02927 1.67354 A27 1.70589 0.00135 0.00000 -0.00176 -0.00173 1.70415 A28 2.06742 -0.00242 0.00000 -0.00392 -0.00357 2.06385 A29 2.09087 0.00155 0.00000 0.00635 0.00604 2.09691 A30 2.11291 0.00075 0.00000 -0.00507 -0.00523 2.10768 A31 2.34775 -0.00007 0.00000 0.00201 0.00263 2.35039 A32 1.89744 -0.00008 0.00000 0.00664 0.00445 1.90189 A33 2.03524 0.00046 0.00000 -0.00542 -0.00482 2.03042 A34 1.74852 -0.00114 0.00000 -0.00523 -0.00464 1.74389 A35 1.91103 0.00154 0.00000 -0.02344 -0.02375 1.88727 A36 1.59205 -0.00049 0.00000 -0.03333 -0.03327 1.55877 A37 1.85150 0.00005 0.00000 0.01210 0.01131 1.86281 A38 2.07642 0.00117 0.00000 0.02047 0.02015 2.09657 A39 2.19739 -0.00114 0.00000 0.00613 0.00479 2.20218 A40 1.82580 0.00412 0.00000 0.03515 0.03476 1.86056 A41 1.71917 -0.00071 0.00000 0.01330 0.01377 1.73294 A42 1.47989 -0.00194 0.00000 0.03997 0.04087 1.52076 A43 1.87590 -0.00043 0.00000 -0.00447 -0.00563 1.87026 A44 2.24321 -0.00095 0.00000 -0.02223 -0.02438 2.21884 A45 2.11558 0.00096 0.00000 -0.00383 -0.00551 2.11007 A46 2.35786 0.00047 0.00000 -0.00454 -0.00410 2.35376 A47 1.89842 0.00000 0.00000 0.00460 0.00359 1.90201 A48 2.02607 -0.00033 0.00000 0.00060 0.00105 2.02712 A49 1.87083 0.00148 0.00000 0.01187 0.00927 1.88010 D1 0.67000 -0.00164 0.00000 -0.04750 -0.04802 0.62198 D2 -3.09364 0.00242 0.00000 0.09078 0.09101 -3.00263 D3 -1.19250 0.00268 0.00000 0.02977 0.02990 -1.16260 D4 -2.67917 -0.00187 0.00000 -0.03802 -0.03866 -2.71783 D5 -0.15962 0.00219 0.00000 0.10026 0.10037 -0.05925 D6 1.74151 0.00245 0.00000 0.03925 0.03926 1.78078 D7 -0.05191 0.00090 0.00000 0.03254 0.03213 -0.01977 D8 2.92578 0.00015 0.00000 0.01419 0.01381 2.93960 D9 -2.98812 0.00120 0.00000 0.02416 0.02385 -2.96427 D10 -0.01042 0.00045 0.00000 0.00581 0.00552 -0.00490 D11 -0.67784 0.00041 0.00000 0.07486 0.07544 -0.60241 D12 1.41870 0.00181 0.00000 0.08095 0.08155 1.50025 D13 -2.84219 0.00140 0.00000 0.07675 0.07733 -2.76486 D14 3.05977 -0.00275 0.00000 -0.05557 -0.05614 3.00363 D15 -1.12688 -0.00135 0.00000 -0.04947 -0.05003 -1.17690 D16 0.89541 -0.00176 0.00000 -0.05368 -0.05424 0.84118 D17 1.19175 -0.00214 0.00000 0.00563 0.00576 1.19751 D18 -2.99489 -0.00073 0.00000 0.01173 0.01187 -2.98302 D19 -0.97260 -0.00115 0.00000 0.00752 0.00766 -0.96494 D20 -0.93254 0.00176 0.00000 -0.01164 -0.01087 -0.94340 D21 1.00885 0.00181 0.00000 -0.00828 -0.00806 1.00079 D22 -3.02236 0.00081 0.00000 -0.02464 -0.02404 -3.04640 D23 -3.03870 0.00000 0.00000 -0.01296 -0.01281 -3.05151 D24 -1.09732 0.00005 0.00000 -0.00961 -0.01000 -1.10732 D25 1.15466 -0.00095 0.00000 -0.02596 -0.02599 1.12868 D26 1.19815 0.00034 0.00000 -0.01465 -0.01447 1.18367 D27 3.13953 0.00039 0.00000 -0.01130 -0.01167 3.12786 D28 -0.89167 -0.00061 0.00000 -0.02765 -0.02765 -0.91932 D29 0.11677 -0.00088 0.00000 -0.08393 -0.08365 0.03312 D30 2.20252 0.00024 0.00000 -0.08484 -0.08476 2.11775 D31 -2.04591 -0.00045 0.00000 -0.08871 -0.08853 -2.13444 D32 -1.96193 -0.00132 0.00000 -0.09185 -0.09169 -2.05362 D33 0.12382 -0.00020 0.00000 -0.09276 -0.09281 0.03101 D34 2.15858 -0.00089 0.00000 -0.09663 -0.09658 2.06200 D35 2.28210 -0.00086 0.00000 -0.08544 -0.08527 2.19683 D36 -1.91534 0.00026 0.00000 -0.08635 -0.08639 -2.00172 D37 0.11943 -0.00043 0.00000 -0.09022 -0.09015 0.02927 D38 0.47859 0.00035 0.00000 0.06567 0.06561 0.54420 D39 -2.94009 0.00101 0.00000 -0.00700 -0.00719 -2.94728 D40 -1.20013 0.00130 0.00000 0.01026 0.01032 -1.18981 D41 -1.61962 -0.00100 0.00000 0.06513 0.06520 -1.55442 D42 1.24488 -0.00034 0.00000 -0.00754 -0.00760 1.23728 D43 2.98484 -0.00006 0.00000 0.00972 0.00991 2.99475 D44 2.64784 -0.00062 0.00000 0.06586 0.06585 2.71369 D45 -0.77084 0.00004 0.00000 -0.00681 -0.00695 -0.77779 D46 0.96911 0.00032 0.00000 0.01045 0.01056 0.97968 D47 -0.54009 0.00056 0.00000 -0.03741 -0.03728 -0.57737 D48 2.76756 0.00124 0.00000 -0.01994 -0.01995 2.74761 D49 2.89194 -0.00038 0.00000 0.03714 0.03695 2.92889 D50 -0.08360 0.00030 0.00000 0.05462 0.05429 -0.02931 D51 1.11804 -0.00192 0.00000 0.02294 0.02272 1.14076 D52 -1.85749 -0.00123 0.00000 0.04041 0.04006 -1.81744 D53 1.11318 -0.00021 0.00000 -0.01029 -0.01015 1.10303 D54 3.04458 0.00016 0.00000 -0.00153 -0.00173 3.04285 D55 -1.12967 0.00091 0.00000 -0.00085 -0.00142 -1.13110 D56 -1.00156 -0.00154 0.00000 -0.00615 -0.00613 -1.00769 D57 0.92984 -0.00117 0.00000 0.00261 0.00229 0.93213 D58 3.03877 -0.00042 0.00000 0.00329 0.00260 3.04137 D59 -3.13200 -0.00045 0.00000 -0.00261 -0.00240 -3.13439 D60 -1.20060 -0.00008 0.00000 0.00615 0.00603 -1.19457 D61 0.90833 0.00067 0.00000 0.00683 0.00634 0.91467 D62 -1.25201 -0.00048 0.00000 0.02055 0.02030 -1.23172 D63 3.04378 -0.00172 0.00000 0.04424 0.04442 3.08821 D64 0.44322 -0.00141 0.00000 -0.01636 -0.01669 0.42653 D65 1.80428 0.00444 0.00000 0.07022 0.06976 1.87404 D66 -0.18310 0.00320 0.00000 0.09391 0.09388 -0.08922 D67 -2.78366 0.00351 0.00000 0.03331 0.03277 -2.75090 D68 0.23948 -0.00390 0.00000 -0.11928 -0.11948 0.12000 D69 -2.97011 0.00000 0.00000 -0.07940 -0.07992 -3.05003 D70 -0.00306 0.00028 0.00000 0.00634 0.00638 0.00332 D71 -1.81856 -0.00040 0.00000 -0.02050 -0.02061 -1.83917 D72 1.65547 0.00079 0.00000 0.08065 0.07961 1.73509 D73 1.86954 -0.00036 0.00000 -0.00370 -0.00362 1.86592 D74 0.05405 -0.00103 0.00000 -0.03054 -0.03061 0.02344 D75 -2.75511 0.00015 0.00000 0.07061 0.06961 -2.68550 D76 -1.86192 0.00028 0.00000 0.06843 0.06873 -1.79319 D77 2.60577 -0.00039 0.00000 0.04159 0.04174 2.64751 D78 -0.20338 0.00079 0.00000 0.14274 0.14196 -0.06142 D79 1.29443 -0.00165 0.00000 -0.06439 -0.06392 1.23051 D80 -1.79989 -0.00550 0.00000 -0.08309 -0.08279 -1.88268 D81 -3.09805 0.00242 0.00000 -0.02251 -0.02250 -3.12056 D82 0.09081 -0.00144 0.00000 -0.04121 -0.04137 0.04944 D83 -0.25961 0.00093 0.00000 -0.11896 -0.11952 -0.37913 D84 2.92926 -0.00293 0.00000 -0.13766 -0.13839 2.79087 D85 -0.20565 0.00325 0.00000 0.10019 0.10031 -0.10535 D86 2.97309 0.00019 0.00000 0.08568 0.08558 3.05867 Item Value Threshold Converged? Maximum Force 0.024029 0.000450 NO RMS Force 0.004058 0.000300 NO Maximum Displacement 0.124812 0.001800 NO RMS Displacement 0.033088 0.001200 NO Predicted change in Energy=-5.870833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898933 -0.684918 -1.404618 2 6 0 -1.295291 -1.335177 -0.242851 3 6 0 -2.391263 -0.753727 0.573947 4 6 0 -2.404081 0.762860 0.570814 5 6 0 -1.350370 1.363245 -0.280430 6 6 0 -0.917037 0.705663 -1.415807 7 1 0 -0.408268 -1.237721 -2.218135 8 1 0 -1.166577 -2.426262 -0.159394 9 1 0 -3.362991 -1.129178 0.149267 10 1 0 -3.396785 1.115343 0.174217 11 1 0 -1.195037 2.446683 -0.170386 12 1 0 -0.436595 1.257325 -2.236090 13 1 0 -2.323684 1.154958 1.617885 14 1 0 -2.334951 -1.136042 1.626132 15 6 0 1.453206 -1.150134 0.178203 16 6 0 0.292019 -0.712764 1.003616 17 6 0 0.312025 0.694355 1.017643 18 6 0 1.458742 1.124348 0.179088 19 1 0 -0.093548 -1.361027 1.796034 20 1 0 -0.096799 1.350928 1.786559 21 8 0 1.932526 -2.231285 -0.123860 22 8 0 1.941411 2.201573 -0.132885 23 8 0 2.071452 -0.015739 -0.378928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389115 0.000000 3 C 2.479214 1.485394 0.000000 4 C 2.874693 2.508630 1.516644 0.000000 5 C 2.379614 2.699246 2.508982 1.481683 0.000000 6 C 1.390744 2.384100 2.874419 2.482183 1.381764 7 H 1.099161 2.167500 3.458647 3.970369 3.377466 8 H 2.157428 1.101816 2.198867 3.497873 3.795891 9 H 2.946779 2.114610 1.124977 2.162641 3.232252 10 H 3.460191 3.255038 2.159695 1.125609 2.110919 11 H 3.379042 3.783883 3.496800 2.201460 1.100035 12 H 2.162732 3.381040 3.970058 3.463265 2.161205 13 H 3.814523 3.274249 2.176569 1.120965 2.143438 14 H 3.383948 2.147939 1.120905 2.173546 3.294057 15 C 2.873031 2.786712 3.885060 4.323465 3.793080 16 C 2.686770 2.112021 2.717773 3.103826 2.942113 17 C 3.039105 2.879463 3.098640 2.753467 2.212682 18 C 3.367521 3.716449 4.301815 3.899426 2.856455 19 H 3.368967 2.366834 2.672415 3.369068 3.648693 20 H 3.869327 3.573520 3.341341 2.673464 2.417444 21 O 3.471132 3.352011 4.622257 5.315415 4.870582 22 O 4.244607 4.795512 5.292020 4.631241 3.400057 23 O 3.212947 3.618618 4.622599 4.640972 3.690550 6 7 8 9 10 6 C 0.000000 7 H 2.163173 0.000000 8 H 3.383755 2.495210 0.000000 9 H 3.434937 3.787712 2.569423 0.000000 10 H 2.974082 4.493495 4.198582 2.244914 0.000000 11 H 2.158589 4.288020 4.873040 4.193922 2.595942 12 H 1.099099 2.495272 4.291195 4.466444 3.820009 13 H 3.373990 4.910070 4.162061 2.907624 1.799248 14 H 3.828283 4.301259 2.493565 1.799456 2.881715 15 C 3.406304 3.035653 2.933553 4.816329 5.353019 16 C 3.054073 3.338512 2.533016 3.776560 4.199661 17 C 2.726243 3.836925 3.648277 4.193458 3.826731 18 C 2.891939 3.848606 4.428735 5.322441 4.855538 19 H 3.907079 4.028375 2.471804 3.668085 4.435546 20 H 3.368130 4.778670 4.381588 4.415842 3.680360 21 O 4.291248 3.294309 3.105434 5.415879 6.300026 22 O 3.471939 4.658111 5.574688 6.269784 5.456240 23 O 3.244473 3.320382 4.042727 5.572424 5.611322 11 12 13 14 15 11 H 0.000000 12 H 2.501387 0.000000 13 H 2.477966 4.292401 0.000000 14 H 4.166869 4.924299 2.291043 0.000000 15 C 4.480156 3.898207 4.653067 4.055469 0.000000 16 C 3.683982 3.861065 3.272249 2.732702 1.490287 17 C 2.598712 3.385874 2.742154 3.275224 2.325746 18 C 2.985506 3.072957 4.046952 4.647085 2.274489 19 H 4.424787 4.819903 3.366812 2.259064 2.248177 20 H 2.497286 4.038059 2.241846 3.349639 3.353302 21 O 5.627362 4.716424 5.711011 4.740611 1.220605 22 O 3.146235 3.312097 4.727752 5.702726 3.401332 23 O 4.095969 3.370466 4.967395 4.969077 1.406938 16 17 18 19 20 16 C 0.000000 17 C 1.407331 0.000000 18 C 2.327245 1.484260 0.000000 19 H 1.093998 2.234944 3.346820 0.000000 20 H 2.241205 1.090622 2.248335 2.711973 0.000000 21 O 2.503672 3.533896 3.402429 2.923751 4.538735 22 O 3.536310 2.500064 1.220946 4.533641 2.926117 23 O 2.358740 2.355892 1.409465 3.350744 3.355357 21 22 23 21 O 0.000000 22 O 4.432876 0.000000 23 O 2.234503 2.234707 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 -0.815994 0.684846 1.425060 2 6 0 -1.242583 1.353772 0.284797 3 6 0 -2.378766 0.800860 -0.496082 4 6 0 -2.420167 -0.715184 -0.506365 5 6 0 -1.347309 -1.343400 0.299678 6 6 0 -0.859994 -0.705201 1.424177 7 1 0 -0.285260 1.220396 2.224848 8 1 0 -1.096406 2.443046 0.206620 9 1 0 -3.326876 1.190096 -0.032233 10 1 0 -3.404051 -1.053054 -0.076468 11 1 0 -1.216681 -2.428400 0.174030 12 1 0 -0.360131 -1.273749 2.220989 13 1 0 -2.385910 -1.098373 -1.559245 14 1 0 -2.354103 1.192411 -1.546085 15 6 0 1.484504 1.121857 -0.239583 16 6 0 0.285570 0.714289 -1.025332 17 6 0 0.278405 -0.692752 -1.052978 18 6 0 1.446946 -1.152217 -0.261503 19 1 0 -0.116641 1.377379 -1.796934 20 1 0 -0.170877 -1.334009 -1.812183 21 8 0 1.995027 2.190887 0.054384 22 8 0 1.920324 -2.241244 0.022474 23 8 0 2.101308 -0.029263 0.283822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634001 0.8638345 0.6552539 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5362233145 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.001338 -0.001770 -0.009275 Ang= 1.09 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) = -0.502068126652E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004708190 -0.005578855 -0.005812575 2 6 -0.003749364 -0.008469602 -0.000707927 3 6 -0.002934848 -0.001728341 0.004232110 4 6 -0.004587668 0.002047942 0.003606929 5 6 0.001133667 0.007756265 0.005494917 6 6 0.004383951 0.004420091 -0.008073701 7 1 0.000022264 -0.001038331 -0.001533663 8 1 0.001779028 -0.001295575 0.000941182 9 1 -0.001076078 -0.000673642 -0.000127851 10 1 -0.001114445 0.000954463 0.000044649 11 1 0.000432511 0.001890293 -0.000096012 12 1 0.000280124 0.001006945 -0.001744131 13 1 -0.000033306 0.000141996 0.001375932 14 1 0.000023190 -0.000374588 0.001210569 15 6 -0.002633674 -0.002152155 -0.006239995 16 6 0.001655942 -0.000180021 0.004631175 17 6 -0.001941565 0.000707028 0.000322684 18 6 -0.002332939 0.002656408 -0.004699253 19 1 -0.000012402 0.000450914 0.000745396 20 1 -0.000159113 -0.000226596 0.000951070 21 8 0.000530912 -0.000022796 0.000904133 22 8 0.000554156 -0.000171305 0.000673205 23 8 0.005071466 -0.000120538 0.003901153 ------------------------------------------------------------------- Cartesian Forces: Max 0.008469602 RMS 0.002996002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011498160 RMS 0.001932521 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06482 0.00361 0.00531 0.00674 0.00862 Eigenvalues --- 0.01026 0.01406 0.01932 0.02063 0.02241 Eigenvalues --- 0.02278 0.02912 0.03091 0.03448 0.03725 Eigenvalues --- 0.04130 0.04680 0.04879 0.05100 0.05349 Eigenvalues --- 0.06655 0.07007 0.07155 0.07468 0.08173 Eigenvalues --- 0.08592 0.08661 0.08720 0.09826 0.10728 Eigenvalues --- 0.11356 0.12929 0.12941 0.14797 0.15684 Eigenvalues --- 0.15744 0.20095 0.21948 0.24986 0.24993 Eigenvalues --- 0.26811 0.29613 0.30675 0.31155 0.31183 Eigenvalues --- 0.31385 0.31418 0.31538 0.32401 0.33315 Eigenvalues --- 0.33370 0.33493 0.33837 0.33877 0.33883 Eigenvalues --- 0.33906 0.34812 0.41148 0.43396 0.45969 Eigenvalues --- 0.57618 0.94903 0.94935 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D67 D75 1 0.61416 0.50709 0.15315 -0.13970 -0.13818 R20 D11 D84 D1 D4 1 -0.13807 0.12340 0.12263 -0.12203 -0.12125 RFO step: Lambda0=1.379128624D-06 Lambda=-2.27222581D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01825350 RMS(Int)= 0.00045677 Iteration 2 RMS(Cart)= 0.00040149 RMS(Int)= 0.00019329 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00019329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62505 0.00912 0.00000 0.01042 0.01049 2.63554 R2 2.62812 0.00982 0.00000 0.00996 0.01001 2.63814 R3 2.07711 0.00167 0.00000 0.00316 0.00316 2.08027 R4 2.80699 0.00762 0.00000 0.00993 0.01007 2.81706 R5 2.08213 0.00156 0.00000 0.00073 0.00073 2.08286 R6 3.99114 0.00276 0.00000 0.07859 0.07867 4.06981 R7 2.86604 0.00649 0.00000 0.01281 0.01291 2.87895 R8 2.12590 0.00120 0.00000 0.00223 0.00223 2.12813 R9 2.11820 0.00127 0.00000 0.00304 0.00304 2.12124 R10 2.79998 0.00801 0.00000 0.01583 0.01577 2.81574 R11 2.12709 0.00127 0.00000 0.00187 0.00187 2.12896 R12 2.11832 0.00133 0.00000 0.00242 0.00242 2.12074 R13 2.61115 0.01150 0.00000 0.02472 0.02470 2.63586 R14 2.07876 0.00191 0.00000 0.00394 0.00394 2.08271 R15 4.18136 -0.00009 0.00000 -0.09561 -0.09578 4.08559 R16 2.07700 0.00193 0.00000 0.00344 0.00344 2.08043 R17 2.81623 0.00221 0.00000 -0.00197 -0.00209 2.81415 R18 2.30661 0.00000 0.00000 0.00028 0.00028 2.30689 R19 2.65873 0.00164 0.00000 0.00399 0.00385 2.66258 R20 2.65947 0.00301 0.00000 0.00480 0.00472 2.66419 R21 2.06736 0.00028 0.00000 -0.00188 -0.00188 2.06548 R22 2.80485 0.00208 0.00000 0.00838 0.00854 2.81339 R23 2.06098 0.00059 0.00000 0.00366 0.00366 2.06464 R24 2.30725 -0.00010 0.00000 -0.00025 -0.00025 2.30700 R25 2.66350 0.00192 0.00000 -0.00068 -0.00065 2.66285 A1 2.06130 -0.00099 0.00000 0.00056 0.00073 2.06203 A2 2.10707 0.00047 0.00000 -0.00207 -0.00230 2.10477 A3 2.09755 0.00052 0.00000 0.00550 0.00532 2.10287 A4 2.07965 0.00134 0.00000 0.01006 0.00942 2.08908 A5 2.08698 -0.00079 0.00000 0.00530 0.00463 2.09161 A6 1.71246 -0.00022 0.00000 -0.01831 -0.01811 1.69435 A7 2.01770 0.00014 0.00000 0.01179 0.01116 2.02886 A8 1.68568 -0.00194 0.00000 -0.02490 -0.02477 1.66092 A9 1.73081 0.00070 0.00000 -0.01493 -0.01487 1.71594 A10 1.97853 0.00062 0.00000 0.00267 0.00284 1.98137 A11 1.87454 -0.00037 0.00000 0.00098 0.00095 1.87549 A12 1.92367 0.00003 0.00000 -0.00187 -0.00194 1.92173 A13 1.90249 0.00041 0.00000 0.00199 0.00191 1.90441 A14 1.92136 -0.00070 0.00000 -0.00301 -0.00305 1.91831 A15 1.85868 -0.00002 0.00000 -0.00080 -0.00077 1.85791 A16 1.98271 0.00003 0.00000 -0.00130 -0.00136 1.98135 A17 1.89792 0.00049 0.00000 0.00611 0.00611 1.90403 A18 1.92542 -0.00045 0.00000 -0.00626 -0.00625 1.91917 A19 1.87326 0.00012 0.00000 0.00388 0.00387 1.87713 A20 1.92186 0.00001 0.00000 -0.00248 -0.00247 1.91939 A21 1.85754 -0.00018 0.00000 0.00065 0.00065 1.85820 A22 2.09700 0.00075 0.00000 -0.00384 -0.00410 2.09290 A23 2.02867 0.00001 0.00000 0.00237 0.00238 2.03105 A24 1.64563 -0.00122 0.00000 0.01024 0.01022 1.65586 A25 2.10207 -0.00059 0.00000 -0.00664 -0.00670 2.09538 A26 1.67354 0.00002 0.00000 0.01454 0.01459 1.68813 A27 1.70415 0.00072 0.00000 -0.00200 -0.00196 1.70219 A28 2.06385 -0.00125 0.00000 -0.00089 -0.00078 2.06307 A29 2.09691 0.00059 0.00000 0.00610 0.00597 2.10288 A30 2.10768 0.00064 0.00000 -0.00246 -0.00256 2.10512 A31 2.35039 -0.00002 0.00000 0.00097 0.00119 2.35158 A32 1.90189 -0.00017 0.00000 0.00232 0.00135 1.90325 A33 2.03042 0.00025 0.00000 -0.00229 -0.00207 2.02836 A34 1.74389 -0.00064 0.00000 -0.00035 -0.00015 1.74374 A35 1.88727 0.00096 0.00000 -0.00846 -0.00850 1.87878 A36 1.55877 -0.00024 0.00000 -0.00538 -0.00549 1.55328 A37 1.86281 0.00003 0.00000 0.00369 0.00339 1.86620 A38 2.09657 0.00048 0.00000 0.00724 0.00738 2.10396 A39 2.20218 -0.00054 0.00000 -0.00305 -0.00304 2.19915 A40 1.86056 0.00176 0.00000 0.01595 0.01585 1.87641 A41 1.73294 -0.00034 0.00000 0.00853 0.00865 1.74159 A42 1.52076 -0.00077 0.00000 0.02203 0.02234 1.54310 A43 1.87026 -0.00015 0.00000 -0.00208 -0.00248 1.86779 A44 2.21884 -0.00049 0.00000 -0.01663 -0.01709 2.20174 A45 2.11007 0.00040 0.00000 -0.00210 -0.00259 2.10749 A46 2.35376 0.00020 0.00000 -0.00139 -0.00139 2.35236 A47 1.90201 -0.00011 0.00000 0.00112 0.00057 1.90258 A48 2.02712 -0.00004 0.00000 0.00109 0.00108 2.02820 A49 1.88010 0.00066 0.00000 0.00483 0.00385 1.88395 D1 0.62198 -0.00073 0.00000 -0.02048 -0.02053 0.60145 D2 -3.00263 0.00088 0.00000 0.04478 0.04474 -2.95788 D3 -1.16260 0.00133 0.00000 0.01713 0.01712 -1.14548 D4 -2.71783 -0.00067 0.00000 0.00277 0.00267 -2.71516 D5 -0.05925 0.00095 0.00000 0.06803 0.06795 0.00870 D6 1.78078 0.00139 0.00000 0.04038 0.04032 1.82110 D7 -0.01977 0.00025 0.00000 0.01245 0.01233 -0.00745 D8 2.93960 0.00020 0.00000 0.02902 0.02898 2.96858 D9 -2.96427 0.00019 0.00000 -0.00978 -0.00995 -2.97422 D10 -0.00490 0.00014 0.00000 0.00679 0.00670 0.00180 D11 -0.60241 0.00013 0.00000 0.02646 0.02656 -0.57585 D12 1.50025 0.00079 0.00000 0.03126 0.03137 1.53162 D13 -2.76486 0.00057 0.00000 0.02989 0.02997 -2.73489 D14 3.00363 -0.00115 0.00000 -0.03456 -0.03470 2.96893 D15 -1.17690 -0.00049 0.00000 -0.02976 -0.02989 -1.20679 D16 0.84118 -0.00071 0.00000 -0.03113 -0.03129 0.80989 D17 1.19751 -0.00096 0.00000 -0.00743 -0.00734 1.19017 D18 -2.98302 -0.00031 0.00000 -0.00262 -0.00253 -2.98555 D19 -0.96494 -0.00052 0.00000 -0.00400 -0.00393 -0.96887 D20 -0.94340 0.00088 0.00000 0.00061 0.00085 -0.94255 D21 1.00079 0.00095 0.00000 0.00184 0.00184 1.00263 D22 -3.04640 0.00050 0.00000 -0.00568 -0.00559 -3.05199 D23 -3.05151 0.00000 0.00000 0.00007 0.00014 -3.05138 D24 -1.10732 0.00007 0.00000 0.00130 0.00112 -1.10620 D25 1.12868 -0.00038 0.00000 -0.00622 -0.00631 1.12237 D26 1.18367 0.00017 0.00000 -0.00295 -0.00284 1.18083 D27 3.12786 0.00024 0.00000 -0.00171 -0.00186 3.12601 D28 -0.91932 -0.00021 0.00000 -0.00924 -0.00928 -0.92861 D29 0.03312 -0.00036 0.00000 -0.02573 -0.02567 0.00745 D30 2.11775 0.00015 0.00000 -0.01741 -0.01739 2.10036 D31 -2.13444 -0.00004 0.00000 -0.01660 -0.01659 -2.15103 D32 -2.05362 -0.00058 0.00000 -0.03005 -0.03003 -2.08365 D33 0.03101 -0.00007 0.00000 -0.02173 -0.02175 0.00926 D34 2.06200 -0.00026 0.00000 -0.02093 -0.02095 2.04105 D35 2.19683 -0.00040 0.00000 -0.02853 -0.02848 2.16835 D36 -2.00172 0.00012 0.00000 -0.02022 -0.02020 -2.02192 D37 0.02927 -0.00007 0.00000 -0.01941 -0.01940 0.00987 D38 0.54420 0.00011 0.00000 0.01646 0.01644 0.56064 D39 -2.94728 0.00051 0.00000 -0.00945 -0.00952 -2.95680 D40 -1.18981 0.00069 0.00000 -0.00603 -0.00602 -1.19583 D41 -1.55442 -0.00061 0.00000 0.00693 0.00694 -1.54748 D42 1.23728 -0.00021 0.00000 -0.01898 -0.01902 1.21826 D43 2.99475 -0.00003 0.00000 -0.01555 -0.01552 2.97923 D44 2.71369 -0.00047 0.00000 0.00531 0.00531 2.71900 D45 -0.77779 -0.00006 0.00000 -0.02061 -0.02065 -0.79845 D46 0.97968 0.00011 0.00000 -0.01718 -0.01715 0.96253 D47 -0.57737 0.00032 0.00000 -0.00936 -0.00937 -0.58674 D48 2.74761 0.00037 0.00000 -0.02698 -0.02697 2.72064 D49 2.92889 -0.00023 0.00000 0.01582 0.01571 2.94461 D50 -0.02931 -0.00018 0.00000 -0.00180 -0.00189 -0.03120 D51 1.14076 -0.00096 0.00000 0.01067 0.01059 1.15135 D52 -1.81744 -0.00090 0.00000 -0.00695 -0.00702 -1.82445 D53 1.10303 -0.00010 0.00000 0.00300 0.00306 1.10609 D54 3.04285 0.00011 0.00000 0.00866 0.00854 3.05139 D55 -1.13110 0.00038 0.00000 0.01040 0.01024 -1.12086 D56 -1.00769 -0.00067 0.00000 0.00304 0.00310 -1.00459 D57 0.93213 -0.00045 0.00000 0.00870 0.00858 0.94071 D58 3.04137 -0.00019 0.00000 0.01044 0.01028 3.05165 D59 -3.13439 -0.00021 0.00000 0.00706 0.00714 -3.12725 D60 -1.19457 0.00000 0.00000 0.01271 0.01262 -1.18196 D61 0.91467 0.00026 0.00000 0.01446 0.01432 0.92899 D62 -1.23172 -0.00012 0.00000 0.01572 0.01565 -1.21607 D63 3.08821 -0.00092 0.00000 0.02392 0.02392 3.11212 D64 0.42653 -0.00068 0.00000 0.01081 0.01074 0.43727 D65 1.87404 0.00226 0.00000 0.05242 0.05229 1.92633 D66 -0.08922 0.00146 0.00000 0.06062 0.06056 -0.02867 D67 -2.75090 0.00171 0.00000 0.04751 0.04738 -2.70351 D68 0.12000 -0.00190 0.00000 -0.07719 -0.07725 0.04275 D69 -3.05003 -0.00002 0.00000 -0.04801 -0.04818 -3.09821 D70 0.00332 0.00018 0.00000 -0.00236 -0.00240 0.00092 D71 -1.83917 -0.00009 0.00000 -0.01752 -0.01757 -1.85673 D72 1.73509 0.00039 0.00000 0.03275 0.03240 1.76749 D73 1.86592 -0.00013 0.00000 -0.00465 -0.00462 1.86130 D74 0.02344 -0.00040 0.00000 -0.01980 -0.01979 0.00365 D75 -2.68550 0.00008 0.00000 0.03047 0.03018 -2.65532 D76 -1.79319 -0.00002 0.00000 0.01335 0.01336 -1.77983 D77 2.64751 -0.00028 0.00000 -0.00181 -0.00181 2.64570 D78 -0.06142 0.00019 0.00000 0.04846 0.04816 -0.01326 D79 1.23051 -0.00044 0.00000 -0.00820 -0.00806 1.22245 D80 -1.88268 -0.00251 0.00000 -0.04698 -0.04688 -1.92956 D81 -3.12056 0.00129 0.00000 0.01186 0.01186 -3.10869 D82 0.04944 -0.00078 0.00000 -0.02692 -0.02696 0.02249 D83 -0.37913 0.00060 0.00000 -0.03897 -0.03918 -0.41831 D84 2.79087 -0.00147 0.00000 -0.07775 -0.07800 2.71287 D85 -0.10535 0.00165 0.00000 0.06488 0.06490 -0.04045 D86 3.05867 0.00001 0.00000 0.03431 0.03423 3.09291 Item Value Threshold Converged? Maximum Force 0.011498 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.095962 0.001800 NO RMS Displacement 0.018240 0.001200 NO Predicted change in Energy=-1.230389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906724 -0.698810 -1.423274 2 6 0 -1.322179 -1.355602 -0.265206 3 6 0 -2.400602 -0.760717 0.574657 4 6 0 -2.399587 0.762756 0.576165 5 6 0 -1.327148 1.357572 -0.270150 6 6 0 -0.904946 0.697231 -1.423953 7 1 0 -0.437135 -1.258287 -2.246863 8 1 0 -1.172687 -2.443281 -0.167957 9 1 0 -3.385284 -1.128428 0.170400 10 1 0 -3.387991 1.132314 0.181566 11 1 0 -1.165726 2.442708 -0.164813 12 1 0 -0.435384 1.254762 -2.248992 13 1 0 -2.314065 1.144756 1.627925 14 1 0 -2.325932 -1.144097 1.627025 15 6 0 1.455275 -1.139958 0.180773 16 6 0 0.292329 -0.704678 1.002812 17 6 0 0.294237 0.705148 1.002522 18 6 0 1.454479 1.139092 0.176687 19 1 0 -0.098029 -1.346467 1.796782 20 1 0 -0.103956 1.350362 1.789180 21 8 0 1.933789 -2.220063 -0.126859 22 8 0 1.935839 2.218192 -0.130261 23 8 0 2.110597 -0.001203 -0.328147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394668 0.000000 3 C 2.495442 1.490723 0.000000 4 C 2.891811 2.521142 1.523474 0.000000 5 C 2.394819 2.713183 2.520546 1.490027 0.000000 6 C 1.396042 2.393930 2.890855 2.497743 1.394836 7 H 1.100831 2.172496 3.473292 3.988148 3.397388 8 H 2.165580 1.102203 2.211397 3.512503 3.805364 9 H 2.977856 2.120793 1.126158 2.170903 3.257330 10 H 3.476379 3.264492 2.170949 1.126598 2.121759 11 H 3.394104 3.802857 3.511932 2.212171 1.102122 12 H 2.172652 3.396441 3.987133 3.475871 2.172931 13 H 3.832643 3.289312 2.178919 1.122246 2.149880 14 H 3.393635 2.152393 1.122513 2.178490 3.294722 15 C 2.889051 2.821285 3.894453 4.317015 3.766015 16 C 2.706225 2.153650 2.727331 3.095448 2.914792 17 C 3.049244 2.909747 3.097416 2.727964 2.162000 18 C 3.393086 3.758802 4.316167 3.892947 2.825747 19 H 3.382632 2.398003 2.671803 3.351998 3.618669 20 H 3.894021 3.609267 3.347582 2.662069 2.395223 21 O 3.473243 3.371610 4.626960 5.307504 4.842904 22 O 4.273282 4.837860 5.308062 4.627445 3.377472 23 O 3.284842 3.690841 4.662921 4.662958 3.696989 6 7 8 9 10 6 C 0.000000 7 H 2.172575 0.000000 8 H 3.392938 2.503417 0.000000 9 H 3.468006 3.814657 2.595941 0.000000 10 H 2.988729 4.507748 4.220737 2.260771 0.000000 11 H 2.167979 4.308497 4.885996 4.218035 2.602993 12 H 1.100917 2.513051 4.306953 4.498328 3.826290 13 H 3.391143 4.930666 4.171564 2.905039 1.801506 14 H 3.836425 4.311335 2.497963 1.801174 2.898166 15 C 3.394267 3.080363 2.954056 4.840584 5.349808 16 C 3.047622 3.376239 2.557286 3.794378 4.194489 17 C 2.706637 3.866328 3.665310 4.194437 3.796741 18 C 2.885164 3.898619 4.455802 5.344622 4.842477 19 H 3.898839 4.058797 2.493610 3.674057 4.424604 20 H 3.375261 4.817230 4.400489 4.419498 3.662903 21 O 4.272174 3.322757 3.114756 5.438066 6.297213 22 O 3.472322 4.711361 5.603007 6.293219 5.442383 23 O 3.283611 3.428217 4.095041 5.632397 5.637299 11 12 13 14 15 11 H 0.000000 12 H 2.507672 0.000000 13 H 2.493446 4.309527 0.000000 14 H 4.173959 4.934795 2.288883 0.000000 15 C 4.452480 3.900389 4.639191 4.048357 0.000000 16 C 3.659961 3.865643 3.256449 2.727274 1.489182 17 C 2.552113 3.377390 2.718018 3.267261 2.329742 18 C 2.946441 3.077154 4.038322 4.648434 2.279054 19 H 4.398372 4.821668 3.338490 2.243506 2.250974 20 H 2.477633 4.052877 2.225503 3.344518 3.349607 21 O 5.599096 4.710715 5.696098 4.730648 1.220754 22 O 3.109872 3.322637 4.722834 5.705763 3.406590 23 O 4.090682 3.427698 4.971627 4.981134 1.408975 16 17 18 19 20 16 C 0.000000 17 C 1.409827 0.000000 18 C 2.330785 1.488782 0.000000 19 H 1.093005 2.234691 3.348580 0.000000 20 H 2.235756 1.092561 2.252440 2.696846 0.000000 21 O 2.503386 3.538431 3.406729 2.931186 4.535587 22 O 3.539512 2.503469 1.220812 4.533972 2.932258 23 O 2.360599 2.359826 1.409121 3.347101 3.348738 21 22 23 21 O 0.000000 22 O 4.438257 0.000000 23 O 2.234977 2.235042 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 -0.842006 0.698124 1.436497 2 6 0 -1.295441 1.356187 0.293497 3 6 0 -2.401730 0.762751 -0.510376 4 6 0 -2.401841 -0.760720 -0.513184 5 6 0 -1.302157 -1.356986 0.296348 6 6 0 -0.841192 -0.697917 1.435956 7 1 0 -0.344780 1.256579 2.244410 8 1 0 -1.148512 2.443848 0.192215 9 1 0 -3.372102 1.130783 -0.073154 10 1 0 -3.376776 -1.129945 -0.086104 11 1 0 -1.145109 -2.442141 0.184777 12 1 0 -0.344732 -1.256472 2.244389 13 1 0 -2.351761 -1.141879 -1.567530 14 1 0 -2.361976 1.146980 -1.564332 15 6 0 1.465417 1.139043 -0.245170 16 6 0 0.275360 0.705253 -1.028273 17 6 0 0.276282 -0.704573 -1.029220 18 6 0 1.463149 -1.140009 -0.242955 19 1 0 -0.140843 1.347985 -1.808230 20 1 0 -0.148415 -1.348845 -1.802677 21 8 0 1.954700 2.218560 0.047208 22 8 0 1.953730 -2.219697 0.046848 23 8 0 2.136566 -0.000591 0.240633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577162 0.8599005 0.6521819 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7875920058 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.004121 0.000147 -0.008020 Ang= 1.03 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) = -0.514502668015E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745711 0.000344877 0.000006408 2 6 0.000028285 0.000235511 0.000353286 3 6 -0.000009381 0.000260700 0.000324525 4 6 -0.000457474 -0.000234241 -0.000176629 5 6 0.001807583 -0.000904491 0.000262101 6 6 -0.000628382 0.000444529 0.000060485 7 1 -0.000143530 0.000252058 -0.000052759 8 1 0.000201811 -0.000116544 0.000239159 9 1 0.000048394 0.000092992 0.000029642 10 1 0.000327760 -0.000129648 0.000097670 11 1 -0.000424855 0.000206732 -0.000416107 12 1 -0.000060753 -0.000250574 0.000107238 13 1 -0.000180049 -0.000019952 0.000184935 14 1 0.000055298 0.000014105 -0.000088431 15 6 -0.000565129 -0.000381285 -0.001325202 16 6 -0.000557477 -0.000369465 -0.000257344 17 6 -0.001215650 0.000411036 -0.001112843 18 6 -0.000125299 0.000198820 -0.000223951 19 1 0.000102660 -0.000009823 0.000127184 20 1 0.000561168 0.000024207 0.000481237 21 8 -0.000047252 0.000283494 0.000156335 22 8 -0.000336524 -0.000330593 -0.000098761 23 8 0.000873084 -0.000022446 0.001321821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807583 RMS 0.000483344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018264 RMS 0.000185774 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06951 0.00295 0.00597 0.00711 0.01002 Eigenvalues --- 0.01163 0.01798 0.02062 0.02100 0.02272 Eigenvalues --- 0.02597 0.02962 0.03007 0.03456 0.03730 Eigenvalues --- 0.04093 0.04838 0.05010 0.05097 0.05356 Eigenvalues --- 0.06801 0.06978 0.07284 0.07401 0.08197 Eigenvalues --- 0.08606 0.08649 0.08685 0.09819 0.10776 Eigenvalues --- 0.11360 0.12924 0.12986 0.14865 0.15727 Eigenvalues --- 0.15753 0.20102 0.21985 0.25000 0.25004 Eigenvalues --- 0.26839 0.29636 0.30623 0.31156 0.31187 Eigenvalues --- 0.31385 0.31419 0.31565 0.32420 0.33313 Eigenvalues --- 0.33370 0.33489 0.33837 0.33877 0.33885 Eigenvalues --- 0.33908 0.34831 0.41228 0.43441 0.46022 Eigenvalues --- 0.58829 0.94903 0.94948 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 D67 1 0.58084 0.53484 0.15711 -0.14425 -0.14277 R20 D84 D4 D1 D11 1 -0.14027 0.13017 -0.12471 -0.12052 0.11986 RFO step: Lambda0=1.914288708D-05 Lambda=-1.56201249D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00833872 RMS(Int)= 0.00009330 Iteration 2 RMS(Cart)= 0.00010409 RMS(Int)= 0.00003956 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63554 0.00033 0.00000 -0.00259 -0.00259 2.63295 R2 2.63814 -0.00037 0.00000 -0.00035 -0.00035 2.63779 R3 2.08027 -0.00015 0.00000 -0.00052 -0.00052 2.07975 R4 2.81706 0.00000 0.00000 -0.00135 -0.00135 2.81571 R5 2.08286 0.00016 0.00000 -0.00014 -0.00014 2.08272 R6 4.06981 -0.00102 0.00000 0.02634 0.02632 4.09613 R7 2.87895 -0.00041 0.00000 -0.00201 -0.00199 2.87695 R8 2.12813 -0.00008 0.00000 -0.00029 -0.00029 2.12784 R9 2.12124 -0.00008 0.00000 -0.00010 -0.00010 2.12114 R10 2.81574 0.00033 0.00000 0.00036 0.00037 2.81611 R11 2.12896 -0.00036 0.00000 -0.00161 -0.00161 2.12735 R12 2.12074 0.00015 0.00000 0.00047 0.00047 2.12121 R13 2.63586 -0.00061 0.00000 -0.00361 -0.00361 2.63225 R14 2.08271 0.00010 0.00000 0.00020 0.00020 2.08290 R15 4.08559 -0.00064 0.00000 -0.01631 -0.01630 4.06929 R16 2.08043 -0.00023 0.00000 -0.00110 -0.00110 2.07933 R17 2.81415 0.00014 0.00000 -0.00204 -0.00206 2.81209 R18 2.30689 -0.00031 0.00000 -0.00048 -0.00048 2.30641 R19 2.66258 -0.00009 0.00000 -0.00033 -0.00034 2.66223 R20 2.66419 0.00020 0.00000 -0.00191 -0.00191 2.66228 R21 2.06548 0.00006 0.00000 -0.00060 -0.00060 2.06488 R22 2.81339 -0.00020 0.00000 0.00044 0.00046 2.81385 R23 2.06464 0.00016 0.00000 0.00093 0.00093 2.06557 R24 2.30700 -0.00040 0.00000 -0.00082 -0.00082 2.30618 R25 2.66285 -0.00001 0.00000 -0.00148 -0.00147 2.66138 A1 2.06203 -0.00001 0.00000 0.00166 0.00165 2.06368 A2 2.10477 0.00025 0.00000 0.00204 0.00203 2.10680 A3 2.10287 -0.00021 0.00000 -0.00228 -0.00230 2.10057 A4 2.08908 -0.00001 0.00000 0.00487 0.00475 2.09382 A5 2.09161 0.00009 0.00000 0.00394 0.00382 2.09543 A6 1.69435 -0.00001 0.00000 -0.00688 -0.00684 1.68752 A7 2.02886 -0.00003 0.00000 0.00130 0.00118 2.03004 A8 1.66092 0.00001 0.00000 -0.00967 -0.00968 1.65124 A9 1.71594 -0.00013 0.00000 -0.00843 -0.00842 1.70752 A10 1.98137 -0.00006 0.00000 0.00061 0.00055 1.98192 A11 1.87549 0.00003 0.00000 0.00135 0.00137 1.87686 A12 1.92173 0.00001 0.00000 -0.00100 -0.00099 1.92074 A13 1.90441 -0.00006 0.00000 -0.00144 -0.00143 1.90298 A14 1.91831 0.00007 0.00000 0.00089 0.00092 1.91923 A15 1.85791 0.00001 0.00000 -0.00049 -0.00050 1.85741 A16 1.98135 -0.00001 0.00000 -0.00017 -0.00023 1.98111 A17 1.90403 -0.00003 0.00000 -0.00073 -0.00072 1.90331 A18 1.91917 -0.00005 0.00000 -0.00043 -0.00041 1.91875 A19 1.87713 -0.00001 0.00000 -0.00286 -0.00284 1.87429 A20 1.91939 0.00013 0.00000 0.00444 0.00447 1.92386 A21 1.85820 -0.00003 0.00000 -0.00038 -0.00038 1.85781 A22 2.09290 0.00008 0.00000 -0.00248 -0.00256 2.09035 A23 2.03105 -0.00003 0.00000 -0.00160 -0.00164 2.02941 A24 1.65586 -0.00013 0.00000 0.00643 0.00642 1.66228 A25 2.09538 -0.00014 0.00000 -0.00270 -0.00276 2.09261 A26 1.68813 0.00015 0.00000 0.00487 0.00490 1.69304 A27 1.70219 0.00023 0.00000 0.00665 0.00666 1.70885 A28 2.06307 0.00003 0.00000 -0.00086 -0.00085 2.06222 A29 2.10288 -0.00017 0.00000 -0.00157 -0.00157 2.10131 A30 2.10512 0.00013 0.00000 0.00194 0.00193 2.10705 A31 2.35158 0.00005 0.00000 0.00134 0.00139 2.35297 A32 1.90325 -0.00005 0.00000 -0.00075 -0.00095 1.90230 A33 2.02836 0.00001 0.00000 -0.00059 -0.00053 2.02782 A34 1.74374 0.00003 0.00000 -0.00289 -0.00285 1.74089 A35 1.87878 0.00001 0.00000 -0.00316 -0.00316 1.87562 A36 1.55328 -0.00005 0.00000 -0.01184 -0.01182 1.54146 A37 1.86620 -0.00003 0.00000 0.00253 0.00244 1.86864 A38 2.10396 -0.00004 0.00000 0.00282 0.00277 2.10672 A39 2.19915 0.00007 0.00000 0.00407 0.00400 2.20315 A40 1.87641 -0.00005 0.00000 0.00250 0.00250 1.87890 A41 1.74159 0.00011 0.00000 0.00310 0.00315 1.74474 A42 1.54310 0.00018 0.00000 0.01085 0.01085 1.55395 A43 1.86779 -0.00003 0.00000 -0.00176 -0.00183 1.86596 A44 2.20174 0.00003 0.00000 -0.00176 -0.00183 2.19991 A45 2.10749 -0.00012 0.00000 -0.00498 -0.00502 2.10247 A46 2.35236 -0.00008 0.00000 -0.00133 -0.00127 2.35110 A47 1.90258 0.00008 0.00000 0.00093 0.00081 1.90340 A48 2.02820 0.00000 0.00000 0.00040 0.00046 2.02866 A49 1.88395 0.00006 0.00000 0.00071 0.00048 1.88443 D1 0.60145 -0.00012 0.00000 -0.01551 -0.01554 0.58591 D2 -2.95788 0.00001 0.00000 0.01207 0.01210 -2.94579 D3 -1.14548 -0.00012 0.00000 -0.00113 -0.00111 -1.14659 D4 -2.71516 0.00001 0.00000 -0.00664 -0.00667 -2.72182 D5 0.00870 0.00014 0.00000 0.02094 0.02097 0.02967 D6 1.82110 0.00001 0.00000 0.00774 0.00776 1.82886 D7 -0.00745 0.00016 0.00000 0.00874 0.00873 0.00128 D8 2.96858 0.00012 0.00000 0.00557 0.00557 2.97415 D9 -2.97422 -0.00002 0.00000 -0.00057 -0.00056 -2.97478 D10 0.00180 -0.00006 0.00000 -0.00373 -0.00372 -0.00192 D11 -0.57585 0.00012 0.00000 0.02336 0.02338 -0.55247 D12 1.53162 0.00003 0.00000 0.02286 0.02288 1.55450 D13 -2.73489 0.00007 0.00000 0.02250 0.02253 -2.71236 D14 2.96893 -0.00004 0.00000 -0.00384 -0.00383 2.96510 D15 -1.20679 -0.00013 0.00000 -0.00433 -0.00433 -1.21112 D16 0.80989 -0.00009 0.00000 -0.00469 -0.00468 0.80521 D17 1.19017 0.00011 0.00000 0.01052 0.01051 1.20068 D18 -2.98555 0.00002 0.00000 0.01002 0.01001 -2.97554 D19 -0.96887 0.00006 0.00000 0.00966 0.00966 -0.95921 D20 -0.94255 -0.00007 0.00000 0.00005 0.00010 -0.94244 D21 1.00263 -0.00009 0.00000 0.00064 0.00063 1.00326 D22 -3.05199 -0.00003 0.00000 -0.00029 -0.00027 -3.05226 D23 -3.05138 -0.00006 0.00000 -0.00178 -0.00172 -3.05309 D24 -1.10620 -0.00007 0.00000 -0.00119 -0.00119 -1.10739 D25 1.12237 -0.00002 0.00000 -0.00212 -0.00209 1.12027 D26 1.18083 -0.00001 0.00000 0.00044 0.00048 1.18131 D27 3.12601 -0.00002 0.00000 0.00103 0.00101 3.12702 D28 -0.92861 0.00004 0.00000 0.00010 0.00010 -0.92850 D29 0.00745 0.00000 0.00000 -0.02284 -0.02284 -0.01538 D30 2.10036 -0.00004 0.00000 -0.02710 -0.02710 2.07326 D31 -2.15103 -0.00012 0.00000 -0.02822 -0.02821 -2.17924 D32 -2.08365 0.00004 0.00000 -0.02394 -0.02393 -2.10758 D33 0.00926 0.00000 0.00000 -0.02820 -0.02820 -0.01893 D34 2.04105 -0.00008 0.00000 -0.02932 -0.02930 2.01175 D35 2.16835 0.00002 0.00000 -0.02303 -0.02303 2.14533 D36 -2.02192 -0.00002 0.00000 -0.02728 -0.02729 -2.04921 D37 0.00987 -0.00010 0.00000 -0.02840 -0.02840 -0.01852 D38 0.56064 0.00010 0.00000 0.01731 0.01731 0.57796 D39 -2.95680 -0.00020 0.00000 -0.00235 -0.00235 -2.95915 D40 -1.19583 -0.00002 0.00000 0.00823 0.00823 -1.18760 D41 -1.54748 0.00014 0.00000 0.02033 0.02033 -1.52714 D42 1.21826 -0.00015 0.00000 0.00066 0.00067 1.21893 D43 2.97923 0.00003 0.00000 0.01125 0.01125 2.99048 D44 2.71900 0.00012 0.00000 0.02003 0.02003 2.73903 D45 -0.79845 -0.00018 0.00000 0.00036 0.00037 -0.79808 D46 0.96253 0.00000 0.00000 0.01095 0.01094 0.97347 D47 -0.58674 -0.00012 0.00000 -0.00931 -0.00930 -0.59604 D48 2.72064 -0.00005 0.00000 -0.00580 -0.00578 2.71486 D49 2.94461 0.00016 0.00000 0.01085 0.01084 2.95544 D50 -0.03120 0.00023 0.00000 0.01436 0.01436 -0.01684 D51 1.15135 -0.00017 0.00000 0.00064 0.00063 1.15198 D52 -1.82445 -0.00010 0.00000 0.00415 0.00415 -1.82030 D53 1.10609 0.00006 0.00000 -0.00012 -0.00012 1.10596 D54 3.05139 0.00005 0.00000 0.00000 -0.00006 3.05133 D55 -1.12086 -0.00002 0.00000 -0.00284 -0.00286 -1.12372 D56 -1.00459 -0.00002 0.00000 0.00037 0.00039 -1.00420 D57 0.94071 -0.00003 0.00000 0.00049 0.00045 0.94116 D58 3.05165 -0.00010 0.00000 -0.00235 -0.00235 3.04930 D59 -3.12725 0.00004 0.00000 0.00059 0.00060 -3.12665 D60 -1.18196 0.00003 0.00000 0.00070 0.00067 -1.18129 D61 0.92899 -0.00004 0.00000 -0.00214 -0.00213 0.92685 D62 -1.21607 -0.00007 0.00000 0.00951 0.00949 -1.20658 D63 3.11212 -0.00009 0.00000 0.01331 0.01332 3.12544 D64 0.43727 -0.00012 0.00000 -0.00562 -0.00561 0.43166 D65 1.92633 0.00043 0.00000 0.02412 0.02411 1.95044 D66 -0.02867 0.00042 0.00000 0.02793 0.02794 -0.00073 D67 -2.70351 0.00039 0.00000 0.00900 0.00900 -2.69451 D68 0.04275 -0.00053 0.00000 -0.03638 -0.03636 0.00639 D69 -3.09821 -0.00013 0.00000 -0.02480 -0.02481 -3.12302 D70 0.00092 -0.00008 0.00000 -0.00124 -0.00124 -0.00032 D71 -1.85673 -0.00016 0.00000 -0.00504 -0.00505 -1.86178 D72 1.76749 0.00013 0.00000 0.01431 0.01430 1.78178 D73 1.86130 -0.00004 0.00000 -0.00474 -0.00472 1.85657 D74 0.00365 -0.00013 0.00000 -0.00853 -0.00854 -0.00489 D75 -2.65532 0.00016 0.00000 0.01082 0.01081 -2.64451 D76 -1.77983 -0.00006 0.00000 0.01506 0.01510 -1.76474 D77 2.64570 -0.00014 0.00000 0.01127 0.01128 2.65699 D78 -0.01326 0.00015 0.00000 0.03062 0.03063 0.01737 D79 1.22245 0.00002 0.00000 -0.01770 -0.01770 1.20475 D80 -1.92956 -0.00017 0.00000 -0.01690 -0.01690 -1.94646 D81 -3.10869 0.00000 0.00000 -0.01428 -0.01428 -3.12298 D82 0.02249 -0.00019 0.00000 -0.01348 -0.01349 0.00900 D83 -0.41831 -0.00023 0.00000 -0.03135 -0.03134 -0.44965 D84 2.71287 -0.00042 0.00000 -0.03056 -0.03054 2.68232 D85 -0.04045 0.00045 0.00000 0.03098 0.03100 -0.00945 D86 3.09291 0.00030 0.00000 0.03160 0.03162 3.12452 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.043270 0.001800 NO RMS Displacement 0.008341 0.001200 NO Predicted change in Energy=-7.023419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908480 -0.697883 -1.424253 2 6 0 -1.330632 -1.357682 -0.271980 3 6 0 -2.398238 -0.760535 0.578765 4 6 0 -2.400693 0.761870 0.572686 5 6 0 -1.321479 1.354715 -0.266712 6 6 0 -0.904420 0.697966 -1.422128 7 1 0 -0.442378 -1.254137 -2.251630 8 1 0 -1.174346 -2.443812 -0.169124 9 1 0 -3.388216 -1.130879 0.190595 10 1 0 -3.383962 1.126114 0.163039 11 1 0 -1.166168 2.441278 -0.165911 12 1 0 -0.433794 1.254595 -2.246390 13 1 0 -2.331517 1.148931 1.624065 14 1 0 -2.308352 -1.139428 1.631511 15 6 0 1.454019 -1.139510 0.178512 16 6 0 0.295047 -0.703161 1.003622 17 6 0 0.293183 0.705653 1.001598 18 6 0 1.456706 1.139164 0.179727 19 1 0 -0.104685 -1.348389 1.789666 20 1 0 -0.095605 1.349466 1.794766 21 8 0 1.926344 -2.219360 -0.138433 22 8 0 1.929643 2.218754 -0.136721 23 8 0 2.127193 -0.000429 -0.305249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393298 0.000000 3 C 2.497075 1.490011 0.000000 4 C 2.888831 2.520117 1.522418 0.000000 5 C 2.392411 2.712417 2.519627 1.490220 0.000000 6 C 1.395857 2.393781 2.891762 2.494434 1.392927 7 H 1.100555 2.172263 3.475653 3.984474 3.393940 8 H 2.166634 1.102127 2.211486 3.511496 3.802628 9 H 2.990703 2.121100 1.126005 2.168800 3.264768 10 H 3.460415 3.251868 2.168853 1.125746 2.119146 11 H 3.391779 3.803997 3.510576 2.211333 1.102226 12 H 2.171039 3.395086 3.987643 3.472559 2.171897 13 H 3.837707 3.298464 2.177880 1.122497 2.153499 14 H 3.390029 2.151011 1.122458 2.178203 3.286018 15 C 2.888822 2.829280 3.891491 4.316182 3.758028 16 C 2.709813 2.167578 2.727192 3.098231 2.908911 17 C 3.049371 2.918240 3.093903 2.728386 2.153375 18 C 3.397293 3.769288 4.316095 3.895677 2.822071 19 H 3.376169 2.398628 2.659367 3.347519 3.607776 20 H 3.900575 3.622897 3.351549 2.674356 2.398434 21 O 3.464745 3.371680 4.620017 5.302516 4.831028 22 O 4.268426 4.841341 5.302701 4.623590 3.366491 23 O 3.309672 3.714808 4.673197 4.674786 3.705569 6 7 8 9 10 6 C 0.000000 7 H 2.170775 0.000000 8 H 3.393177 2.507575 0.000000 9 H 3.480631 3.828526 2.598925 0.000000 10 H 2.973919 4.488779 4.211545 2.257165 0.000000 11 H 2.164654 4.304670 4.885098 4.221955 2.599323 12 H 1.100333 2.508752 4.306004 4.511984 3.811214 13 H 3.394004 4.936050 4.178800 2.892919 1.800766 14 H 3.830372 4.309733 2.495931 1.800671 2.906204 15 C 3.391254 3.084648 2.954718 4.842257 5.342224 16 C 3.047317 3.382903 2.562092 3.796101 4.193798 17 C 2.703472 3.868503 3.666519 4.193241 3.794913 18 C 2.887128 3.904600 4.458907 5.350372 4.840715 19 H 3.891370 4.056475 2.486158 3.658675 4.418454 20 H 3.380391 4.824139 4.405622 4.423433 3.677733 21 O 4.262851 3.317846 3.108955 5.434850 6.283506 22 O 3.463666 4.707472 5.601368 6.293394 5.433059 23 O 3.305428 3.458739 4.109600 5.651859 5.644575 11 12 13 14 15 11 H 0.000000 12 H 2.504592 0.000000 13 H 2.496440 4.311953 0.000000 14 H 4.166145 4.927822 2.288488 0.000000 15 C 4.450399 3.895604 4.653694 4.033193 0.000000 16 C 3.659297 3.863496 3.273230 2.713349 1.488093 17 C 2.550525 3.373316 2.733680 3.251015 2.330158 18 C 2.948633 3.077882 4.054237 4.634147 2.278676 19 H 4.394610 4.813895 3.350046 2.219195 2.251445 20 H 2.486446 4.056392 2.251368 3.334291 3.347926 21 O 5.593384 4.699160 5.707992 4.715041 1.220501 22 O 3.103936 3.311517 4.733115 5.688992 3.406395 23 O 4.102143 3.449894 4.992332 4.972165 1.408792 16 17 18 19 20 16 C 0.000000 17 C 1.408817 0.000000 18 C 2.328608 1.489024 0.000000 19 H 1.092689 2.235718 3.349293 0.000000 20 H 2.234233 1.093053 2.249944 2.697875 0.000000 21 O 2.502854 3.538727 3.406094 2.932787 4.534540 22 O 3.536930 2.502648 1.220378 4.535853 2.930517 23 O 2.358757 2.360084 1.408342 3.344689 3.342620 21 22 23 21 O 0.000000 22 O 4.438116 0.000000 23 O 2.234240 2.234323 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 -0.846599 0.697818 1.436007 2 6 0 -1.307132 1.355928 0.297553 3 6 0 -2.401011 0.756400 -0.517389 4 6 0 -2.400934 -0.766000 -0.509917 5 6 0 -1.294001 -1.356456 0.294332 6 6 0 -0.840471 -0.698025 1.434957 7 1 0 -0.354603 1.255527 2.247254 8 1 0 -1.155950 2.442198 0.188713 9 1 0 -3.378363 1.125610 -0.097444 10 1 0 -3.369755 -1.131348 -0.068090 11 1 0 -1.140396 -2.442876 0.189457 12 1 0 -0.342350 -1.253193 2.243905 13 1 0 -2.365506 -1.153918 -1.562658 14 1 0 -2.346103 1.134465 -1.572833 15 6 0 1.461669 1.141531 -0.243372 16 6 0 0.277063 0.702686 -1.029849 17 6 0 0.277424 -0.706126 -1.026547 18 6 0 1.467806 -1.137137 -0.242704 19 1 0 -0.149092 1.346594 -1.802988 20 1 0 -0.136049 -1.351247 -1.806050 21 8 0 1.942429 2.222379 0.057060 22 8 0 1.952470 -2.215725 0.059077 23 8 0 2.152013 0.003905 0.219152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584712 0.8595721 0.6519719 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7868049207 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000502 0.000213 -0.001170 Ang= 0.15 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) = -0.514836718416E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213264 -0.001240334 -0.000286114 2 6 0.000787296 0.000215543 0.000401696 3 6 -0.000326576 -0.000356336 0.000161069 4 6 -0.000087982 0.000125384 0.000457526 5 6 -0.000065371 0.001100936 0.000961815 6 6 0.000337254 0.000226004 -0.000868972 7 1 0.000130937 -0.000078644 -0.000010500 8 1 -0.000161804 -0.000140994 -0.000207549 9 1 -0.000041714 -0.000126528 -0.000067508 10 1 -0.000289048 0.000152863 -0.000031363 11 1 -0.000052482 0.000247901 0.000053004 12 1 0.000142734 0.000088531 -0.000190715 13 1 0.000220155 0.000038748 -0.000134536 14 1 -0.000082747 -0.000030385 0.000059587 15 6 0.000533756 -0.000178222 0.000699378 16 6 -0.001444653 -0.000472368 -0.000625455 17 6 -0.000336937 -0.000132372 0.000277339 18 6 0.000134495 0.000297034 -0.000058585 19 1 0.000410512 0.000014165 0.000250943 20 1 -0.000159815 0.000022104 0.000002631 21 8 -0.000033089 -0.000337615 -0.000222446 22 8 0.000248685 0.000519998 -0.000162834 23 8 0.000349658 0.000044588 -0.000458410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444653 RMS 0.000407203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330440 RMS 0.000212945 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07248 0.00331 0.00615 0.00789 0.01067 Eigenvalues --- 0.01285 0.01846 0.02061 0.02087 0.02275 Eigenvalues --- 0.02665 0.02909 0.03002 0.03475 0.03729 Eigenvalues --- 0.04077 0.04806 0.05034 0.05098 0.05401 Eigenvalues --- 0.06883 0.06987 0.07324 0.07396 0.08194 Eigenvalues --- 0.08606 0.08648 0.08660 0.09825 0.10793 Eigenvalues --- 0.11368 0.12934 0.13000 0.14887 0.15657 Eigenvalues --- 0.15756 0.20106 0.21973 0.24997 0.25004 Eigenvalues --- 0.26838 0.29634 0.30600 0.31157 0.31189 Eigenvalues --- 0.31386 0.31420 0.31570 0.32429 0.33309 Eigenvalues --- 0.33370 0.33462 0.33837 0.33877 0.33884 Eigenvalues --- 0.33909 0.34872 0.41277 0.43446 0.46063 Eigenvalues --- 0.59992 0.94903 0.94963 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.56037 0.55500 0.15240 -0.14490 -0.13909 D67 D84 D4 D48 D1 1 -0.13696 0.13064 -0.12711 0.12607 -0.11945 RFO step: Lambda0=2.271978161D-06 Lambda=-3.70422129D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326703 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00015 0.00000 0.00067 0.00067 2.63362 R2 2.63779 0.00107 0.00000 0.00160 0.00160 2.63939 R3 2.07975 0.00010 0.00000 0.00032 0.00032 2.08007 R4 2.81571 0.00050 0.00000 0.00102 0.00102 2.81674 R5 2.08272 0.00010 0.00000 0.00034 0.00034 2.08306 R6 4.09613 -0.00017 0.00000 -0.00751 -0.00751 4.08862 R7 2.87695 0.00067 0.00000 0.00163 0.00163 2.87859 R8 2.12784 0.00010 0.00000 0.00019 0.00019 2.12804 R9 2.12114 0.00006 0.00000 0.00013 0.00013 2.12127 R10 2.81611 0.00040 0.00000 0.00063 0.00063 2.81674 R11 2.12735 0.00031 0.00000 0.00078 0.00078 2.12814 R12 2.12121 -0.00010 0.00000 -0.00011 -0.00011 2.12110 R13 2.63225 0.00133 0.00000 0.00227 0.00227 2.63452 R14 2.08290 0.00024 0.00000 0.00039 0.00039 2.08330 R15 4.06929 -0.00015 0.00000 0.01028 0.01028 4.07957 R16 2.07933 0.00025 0.00000 0.00071 0.00071 2.08004 R17 2.81209 0.00045 0.00000 0.00147 0.00147 2.81356 R18 2.30641 0.00034 0.00000 0.00027 0.00027 2.30668 R19 2.66223 0.00058 0.00000 0.00099 0.00099 2.66322 R20 2.66228 0.00051 0.00000 0.00069 0.00069 2.66296 R21 2.06488 0.00002 0.00000 0.00026 0.00026 2.06514 R22 2.81385 0.00075 0.00000 0.00072 0.00072 2.81457 R23 2.06557 0.00007 0.00000 -0.00017 -0.00017 2.06540 R24 2.30618 0.00060 0.00000 0.00054 0.00054 2.30672 R25 2.66138 0.00049 0.00000 0.00121 0.00121 2.66259 A1 2.06368 -0.00002 0.00000 -0.00034 -0.00034 2.06334 A2 2.10680 -0.00004 0.00000 -0.00107 -0.00107 2.10573 A3 2.10057 0.00005 0.00000 0.00073 0.00073 2.10130 A4 2.09382 0.00017 0.00000 -0.00020 -0.00020 2.09362 A5 2.09543 -0.00019 0.00000 -0.00153 -0.00153 2.09390 A6 1.68752 0.00011 0.00000 0.00132 0.00132 1.68884 A7 2.03004 -0.00002 0.00000 0.00034 0.00034 2.03037 A8 1.65124 -0.00014 0.00000 0.00196 0.00196 1.65320 A9 1.70752 0.00013 0.00000 0.00042 0.00042 1.70794 A10 1.98192 0.00005 0.00000 -0.00009 -0.00010 1.98182 A11 1.87686 -0.00006 0.00000 -0.00056 -0.00056 1.87630 A12 1.92074 -0.00001 0.00000 0.00026 0.00027 1.92101 A13 1.90298 0.00008 0.00000 0.00091 0.00091 1.90389 A14 1.91923 -0.00005 0.00000 -0.00056 -0.00056 1.91867 A15 1.85741 -0.00002 0.00000 0.00006 0.00006 1.85747 A16 1.98111 0.00006 0.00000 0.00062 0.00061 1.98172 A17 1.90331 0.00002 0.00000 0.00048 0.00049 1.90379 A18 1.91875 0.00005 0.00000 -0.00002 -0.00002 1.91874 A19 1.87429 0.00000 0.00000 0.00101 0.00102 1.87530 A20 1.92386 -0.00016 0.00000 -0.00218 -0.00217 1.92169 A21 1.85781 0.00003 0.00000 0.00011 0.00011 1.85792 A22 2.09035 -0.00007 0.00000 0.00163 0.00161 2.09196 A23 2.02941 0.00001 0.00000 0.00097 0.00095 2.03036 A24 1.66228 -0.00012 0.00000 -0.00448 -0.00448 1.65780 A25 2.09261 0.00010 0.00000 0.00108 0.00107 2.09368 A26 1.69304 -0.00007 0.00000 -0.00284 -0.00283 1.69021 A27 1.70885 0.00012 0.00000 -0.00195 -0.00195 1.70690 A28 2.06222 -0.00018 0.00000 0.00055 0.00055 2.06277 A29 2.10131 0.00005 0.00000 0.00011 0.00011 2.10142 A30 2.10705 0.00013 0.00000 -0.00106 -0.00107 2.10599 A31 2.35297 -0.00009 0.00000 -0.00049 -0.00051 2.35247 A32 1.90230 0.00004 0.00000 0.00033 0.00032 1.90262 A33 2.02782 0.00005 0.00000 0.00028 0.00027 2.02809 A34 1.74089 0.00010 0.00000 0.00182 0.00183 1.74272 A35 1.87562 0.00009 0.00000 0.00159 0.00159 1.87721 A36 1.54146 0.00007 0.00000 0.00398 0.00398 1.54544 A37 1.86864 -0.00002 0.00000 -0.00093 -0.00093 1.86771 A38 2.10672 -0.00005 0.00000 -0.00103 -0.00105 2.10568 A39 2.20315 -0.00005 0.00000 -0.00172 -0.00174 2.20141 A40 1.87890 0.00014 0.00000 -0.00108 -0.00108 1.87782 A41 1.74474 -0.00002 0.00000 -0.00100 -0.00100 1.74374 A42 1.55395 -0.00014 0.00000 -0.00484 -0.00484 1.54911 A43 1.86596 0.00005 0.00000 0.00117 0.00116 1.86712 A44 2.19991 -0.00004 0.00000 0.00035 0.00033 2.20025 A45 2.10247 0.00000 0.00000 0.00221 0.00220 2.10467 A46 2.35110 0.00008 0.00000 0.00070 0.00070 2.35180 A47 1.90340 -0.00011 0.00000 -0.00069 -0.00069 1.90270 A48 2.02866 0.00003 0.00000 0.00001 0.00001 2.02867 A49 1.88443 0.00004 0.00000 0.00010 0.00010 1.88453 D1 0.58591 0.00004 0.00000 0.00153 0.00152 0.58743 D2 -2.94579 -0.00007 0.00000 -0.00246 -0.00246 -2.94824 D3 -1.14659 0.00010 0.00000 -0.00153 -0.00153 -1.14812 D4 -2.72182 -0.00002 0.00000 -0.00299 -0.00299 -2.72482 D5 0.02967 -0.00013 0.00000 -0.00698 -0.00697 0.02269 D6 1.82886 0.00004 0.00000 -0.00605 -0.00605 1.82282 D7 0.00128 -0.00002 0.00000 -0.00116 -0.00115 0.00013 D8 2.97415 -0.00005 0.00000 -0.00394 -0.00394 2.97021 D9 -2.97478 0.00005 0.00000 0.00352 0.00353 -2.97125 D10 -0.00192 0.00002 0.00000 0.00074 0.00074 -0.00118 D11 -0.55247 -0.00014 0.00000 -0.00618 -0.00618 -0.55865 D12 1.55450 -0.00004 0.00000 -0.00548 -0.00548 1.54901 D13 -2.71236 -0.00010 0.00000 -0.00558 -0.00558 -2.71794 D14 2.96510 0.00001 0.00000 -0.00194 -0.00194 2.96316 D15 -1.21112 0.00010 0.00000 -0.00124 -0.00124 -1.21236 D16 0.80521 0.00005 0.00000 -0.00134 -0.00134 0.80387 D17 1.20068 -0.00006 0.00000 -0.00349 -0.00349 1.19719 D18 -2.97554 0.00004 0.00000 -0.00280 -0.00280 -2.97834 D19 -0.95921 -0.00002 0.00000 -0.00289 -0.00289 -0.96210 D20 -0.94244 0.00012 0.00000 -0.00042 -0.00042 -0.94286 D21 1.00326 0.00016 0.00000 -0.00020 -0.00020 1.00305 D22 -3.05226 0.00015 0.00000 -0.00022 -0.00022 -3.05249 D23 -3.05309 -0.00004 0.00000 -0.00080 -0.00080 -3.05389 D24 -1.10739 0.00000 0.00000 -0.00058 -0.00058 -1.10797 D25 1.12027 -0.00001 0.00000 -0.00060 -0.00060 1.11967 D26 1.18131 -0.00002 0.00000 -0.00160 -0.00159 1.17972 D27 3.12702 0.00002 0.00000 -0.00138 -0.00138 3.12564 D28 -0.92850 0.00002 0.00000 -0.00140 -0.00140 -0.92990 D29 -0.01538 0.00000 0.00000 0.00935 0.00935 -0.00604 D30 2.07326 0.00005 0.00000 0.01137 0.01137 2.08463 D31 -2.17924 0.00012 0.00000 0.01177 0.01177 -2.16747 D32 -2.10758 -0.00002 0.00000 0.00948 0.00948 -2.09810 D33 -0.01893 0.00003 0.00000 0.01150 0.01150 -0.00743 D34 2.01175 0.00010 0.00000 0.01190 0.01190 2.02365 D35 2.14533 -0.00002 0.00000 0.00919 0.00919 2.15452 D36 -2.04921 0.00003 0.00000 0.01122 0.01122 -2.03799 D37 -0.01852 0.00011 0.00000 0.01162 0.01162 -0.00691 D38 0.57796 -0.00007 0.00000 -0.00974 -0.00975 0.56821 D39 -2.95915 0.00003 0.00000 0.00029 0.00029 -2.95886 D40 -1.18760 0.00010 0.00000 -0.00407 -0.00407 -1.19167 D41 -1.52714 -0.00013 0.00000 -0.01144 -0.01144 -1.53858 D42 1.21893 -0.00003 0.00000 -0.00140 -0.00140 1.21753 D43 2.99048 0.00004 0.00000 -0.00576 -0.00576 2.98472 D44 2.73903 -0.00008 0.00000 -0.01099 -0.01099 2.72804 D45 -0.79808 0.00002 0.00000 -0.00096 -0.00096 -0.79904 D46 0.97347 0.00009 0.00000 -0.00532 -0.00532 0.96815 D47 -0.59604 0.00008 0.00000 0.00535 0.00535 -0.59069 D48 2.71486 0.00011 0.00000 0.00803 0.00803 2.72289 D49 2.95544 -0.00001 0.00000 -0.00503 -0.00503 2.95042 D50 -0.01684 0.00003 0.00000 -0.00235 -0.00235 -0.01919 D51 1.15198 -0.00012 0.00000 -0.00125 -0.00125 1.15074 D52 -1.82030 -0.00009 0.00000 0.00143 0.00143 -1.81887 D53 1.10596 -0.00008 0.00000 -0.00020 -0.00020 1.10577 D54 3.05133 0.00002 0.00000 0.00033 0.00033 3.05165 D55 -1.12372 -0.00001 0.00000 0.00155 0.00156 -1.12216 D56 -1.00420 0.00004 0.00000 -0.00047 -0.00047 -1.00467 D57 0.94116 0.00013 0.00000 0.00005 0.00005 0.94121 D58 3.04930 0.00010 0.00000 0.00128 0.00128 3.05058 D59 -3.12665 -0.00007 0.00000 -0.00046 -0.00046 -3.12711 D60 -1.18129 0.00002 0.00000 0.00006 0.00006 -1.18123 D61 0.92685 -0.00001 0.00000 0.00129 0.00129 0.92814 D62 -1.20658 0.00012 0.00000 0.00562 0.00562 -1.20096 D63 3.12544 -0.00001 0.00000 0.00345 0.00345 3.12889 D64 0.43166 0.00025 0.00000 0.01121 0.01121 0.44287 D65 1.95044 -0.00006 0.00000 -0.00460 -0.00460 1.94584 D66 -0.00073 -0.00019 0.00000 -0.00678 -0.00678 -0.00751 D67 -2.69451 0.00007 0.00000 0.00099 0.00099 -2.69352 D68 0.00639 0.00016 0.00000 0.00626 0.00626 0.01264 D69 -3.12302 0.00003 0.00000 -0.00182 -0.00182 -3.12484 D70 -0.00032 0.00006 0.00000 0.00108 0.00108 0.00076 D71 -1.86178 0.00000 0.00000 0.00216 0.00216 -1.85962 D72 1.78178 -0.00003 0.00000 -0.00605 -0.00605 1.77573 D73 1.85657 0.00020 0.00000 0.00340 0.00340 1.85997 D74 -0.00489 0.00014 0.00000 0.00448 0.00448 -0.00041 D75 -2.64451 0.00011 0.00000 -0.00373 -0.00373 -2.64824 D76 -1.76474 -0.00009 0.00000 -0.00468 -0.00467 -1.76941 D77 2.65699 -0.00015 0.00000 -0.00359 -0.00359 2.65340 D78 0.01737 -0.00018 0.00000 -0.01181 -0.01180 0.00557 D79 1.20475 -0.00014 0.00000 -0.00345 -0.00345 1.20131 D80 -1.94646 -0.00020 0.00000 0.00041 0.00041 -1.94605 D81 -3.12298 0.00002 0.00000 -0.00466 -0.00466 -3.12764 D82 0.00900 -0.00004 0.00000 -0.00080 -0.00081 0.00819 D83 -0.44965 0.00003 0.00000 0.00238 0.00239 -0.44726 D84 2.68232 -0.00003 0.00000 0.00624 0.00624 2.68857 D85 -0.00945 -0.00008 0.00000 -0.00345 -0.00345 -0.01289 D86 3.12452 -0.00012 0.00000 -0.00039 -0.00039 3.12414 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.019691 0.001800 NO RMS Displacement 0.003266 0.001200 NO Predicted change in Energy=-1.743527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906952 -0.698312 -1.424466 2 6 0 -1.328788 -1.357238 -0.271151 3 6 0 -2.399391 -0.760903 0.577343 4 6 0 -2.400260 0.762378 0.574825 5 6 0 -1.325185 1.357012 -0.269196 6 6 0 -0.905034 0.698390 -1.423874 7 1 0 -0.435893 -1.255541 -2.248596 8 1 0 -1.172342 -2.443613 -0.169171 9 1 0 -3.388016 -1.130315 0.184566 10 1 0 -3.386433 1.129266 0.173459 11 1 0 -1.167685 2.443321 -0.166812 12 1 0 -0.431515 1.255123 -2.246911 13 1 0 -2.322233 1.146873 1.626461 14 1 0 -2.313650 -1.141788 1.629790 15 6 0 1.454879 -1.140505 0.180863 16 6 0 0.293041 -0.703912 1.003217 17 6 0 0.293384 0.705267 1.002002 18 6 0 1.456392 1.139193 0.178927 19 1 0 -0.104402 -1.347514 1.791942 20 1 0 -0.099735 1.349471 1.792585 21 8 0 1.925218 -2.220840 -0.137935 22 8 0 1.927954 2.218797 -0.140608 23 8 0 2.125814 -0.001308 -0.307241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393652 0.000000 3 C 2.497705 1.490553 0.000000 4 C 2.891495 2.521209 1.523283 0.000000 5 C 2.394561 2.714253 2.521133 1.490553 0.000000 6 C 1.396703 2.394566 2.892665 2.496916 1.394127 7 H 1.100724 2.172072 3.476482 3.987787 3.396219 8 H 2.166165 1.102309 2.212339 3.512789 3.805012 9 H 2.988526 2.121224 1.126108 2.170311 3.263122 10 H 3.470047 3.257957 2.170280 1.126161 2.120508 11 H 3.394044 3.805403 3.512538 2.212429 1.102433 12 H 2.172180 3.396050 3.989149 3.475766 2.172645 13 H 3.836128 3.295214 2.178580 1.122436 2.152157 14 H 3.391747 2.151731 1.122528 2.178600 3.290472 15 C 2.889785 2.828444 3.893159 4.317206 3.764159 16 C 2.708072 2.163603 2.726500 3.096352 2.912919 17 C 3.049358 2.916554 3.095324 2.727905 2.158814 18 C 3.395981 3.767223 4.316962 3.895188 2.825850 19 H 3.377992 2.399076 2.662017 3.347235 3.612901 20 H 3.898003 3.618819 3.349464 2.668340 2.398484 21 O 3.463299 3.369289 4.620094 5.302581 4.835635 22 O 4.265502 4.838537 5.302828 4.622385 3.367807 23 O 3.306308 3.711351 4.673003 4.674035 3.708891 6 7 8 9 10 6 C 0.000000 7 H 2.172121 0.000000 8 H 3.393806 2.505570 0.000000 9 H 3.477994 3.827661 2.599825 0.000000 10 H 2.982359 4.501038 4.217233 2.259609 0.000000 11 H 2.166558 4.307079 4.886937 4.221874 2.601032 12 H 1.100710 2.510669 4.306562 4.510354 3.821724 13 H 3.393248 4.934161 4.175899 2.898368 1.801123 14 H 3.833447 4.310544 2.496716 1.800851 2.903351 15 C 3.394982 3.080669 2.953456 4.842907 5.346982 16 C 3.048377 3.377858 2.558984 3.795021 4.193754 17 C 2.705758 3.865618 3.665439 4.194076 3.795697 18 C 2.887838 3.899791 4.457344 5.349672 4.842838 19 H 3.894638 4.055157 2.487548 3.662369 4.418784 20 H 3.379056 4.819776 4.403006 4.421296 3.670483 21 O 4.264489 3.310821 3.105717 5.433571 6.287591 22 O 3.461825 4.701321 5.599172 6.291409 5.434007 23 O 3.304918 3.450262 4.106307 5.649678 5.647490 11 12 13 14 15 11 H 0.000000 12 H 2.506107 0.000000 13 H 2.495915 4.311559 0.000000 14 H 4.170614 4.931169 2.288679 0.000000 15 C 4.454495 3.897640 4.646335 4.037475 0.000000 16 C 3.661662 3.863435 3.263970 2.716462 1.488874 17 C 2.553758 3.373908 2.725146 3.256126 2.330282 18 C 2.950604 3.076089 4.046408 4.639083 2.279699 19 H 4.397467 4.815917 3.341874 2.224723 2.251619 20 H 2.485209 4.054196 2.237888 3.336809 3.348799 21 O 5.596541 4.699392 5.700475 4.717754 1.220645 22 O 3.103881 3.306399 4.726061 5.693773 3.407646 23 O 4.104031 3.446863 4.984240 4.976106 1.409316 16 17 18 19 20 16 C 0.000000 17 C 1.409180 0.000000 18 C 2.330209 1.489406 0.000000 19 H 1.092828 2.235207 3.349866 0.000000 20 H 2.234672 1.092961 2.251586 2.696989 0.000000 21 O 2.503456 3.538988 3.407348 2.933680 4.535908 22 O 3.538857 2.503627 1.220663 4.536937 2.933341 23 O 2.360087 2.360332 1.408981 3.345551 3.344689 21 22 23 21 O 0.000000 22 O 4.439638 0.000000 23 O 2.235000 2.235124 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 -0.842838 0.697452 1.437048 2 6 0 -1.302874 1.356729 0.298634 3 6 0 -2.400952 0.760494 -0.514064 4 6 0 -2.401442 -0.762788 -0.512105 5 6 0 -1.298811 -1.357519 0.295514 6 6 0 -0.840669 -0.699249 1.435854 7 1 0 -0.344775 1.254467 2.245294 8 1 0 -1.150113 2.443174 0.191934 9 1 0 -3.376058 1.129553 -0.088525 10 1 0 -3.373668 -1.130032 -0.078348 11 1 0 -1.144587 -2.443758 0.187536 12 1 0 -0.339967 -1.256196 2.242495 13 1 0 -2.358311 -1.146868 -1.565901 14 1 0 -2.350287 1.141795 -1.568630 15 6 0 1.464286 1.140742 -0.245668 16 6 0 0.275861 0.704221 -1.029148 17 6 0 0.276518 -0.704958 -1.028489 18 6 0 1.466305 -1.138956 -0.244663 19 1 0 -0.147684 1.348040 -1.803990 20 1 0 -0.142517 -1.348944 -1.805828 21 8 0 1.944744 2.221053 0.057749 22 8 0 1.948430 -2.218583 0.058618 23 8 0 2.151284 0.001499 0.219444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573399 0.8596673 0.6519077 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7277460347 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000423 -0.000225 0.000648 Ang= -0.09 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) = -0.514978589135E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126557 -0.000319132 0.000258060 2 6 0.000458106 0.000443822 0.000189366 3 6 -0.000027292 0.000065812 -0.000101755 4 6 -0.000015565 -0.000106267 -0.000081821 5 6 0.000482116 -0.000324728 -0.000153929 6 6 -0.000075433 0.000392445 0.000501068 7 1 -0.000052589 0.000108316 -0.000030856 8 1 -0.000199284 -0.000035789 -0.000096711 9 1 0.000039852 0.000028257 -0.000032565 10 1 0.000021744 -0.000026796 0.000030628 11 1 -0.000216699 -0.000013330 -0.000123958 12 1 -0.000098235 -0.000099033 -0.000028770 13 1 0.000036947 -0.000008305 -0.000041415 14 1 -0.000042439 0.000005263 -0.000042403 15 6 -0.000074183 0.000122412 -0.000310799 16 6 -0.000286686 0.000243589 -0.000303674 17 6 -0.000119071 -0.000355487 -0.000177300 18 6 -0.000152348 -0.000056215 -0.000197857 19 1 0.000253043 -0.000014600 0.000105871 20 1 0.000095483 0.000031823 0.000010702 21 8 0.000032688 0.000127758 0.000154777 22 8 0.000015193 -0.000185516 0.000133880 23 8 0.000051208 -0.000024300 0.000339460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501068 RMS 0.000189603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580550 RMS 0.000088497 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07342 0.00022 0.00660 0.00876 0.01057 Eigenvalues --- 0.01332 0.01802 0.02049 0.02071 0.02289 Eigenvalues --- 0.02738 0.02954 0.03175 0.03532 0.03728 Eigenvalues --- 0.04063 0.04741 0.05090 0.05132 0.05414 Eigenvalues --- 0.06908 0.06987 0.07342 0.07399 0.08193 Eigenvalues --- 0.08573 0.08637 0.08667 0.09820 0.10804 Eigenvalues --- 0.11375 0.12941 0.13004 0.14891 0.15636 Eigenvalues --- 0.15748 0.20112 0.21981 0.25001 0.25005 Eigenvalues --- 0.26836 0.29639 0.30626 0.31158 0.31191 Eigenvalues --- 0.31386 0.31421 0.31575 0.32445 0.33310 Eigenvalues --- 0.33371 0.33455 0.33838 0.33877 0.33884 Eigenvalues --- 0.33909 0.34914 0.41354 0.43448 0.46263 Eigenvalues --- 0.61073 0.94903 0.94997 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D75 1 0.57053 0.54950 0.15295 -0.14365 -0.14118 D67 D84 D4 D1 D48 1 -0.13468 0.12402 -0.12355 -0.11975 0.11877 RFO step: Lambda0=6.514728244D-07 Lambda=-6.69629844D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02975047 RMS(Int)= 0.00078563 Iteration 2 RMS(Cart)= 0.00088310 RMS(Int)= 0.00019976 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00036 0.00000 0.00194 0.00200 2.63562 R2 2.63939 -0.00001 0.00000 -0.00142 -0.00134 2.63804 R3 2.08007 -0.00005 0.00000 -0.00047 -0.00047 2.07960 R4 2.81674 -0.00015 0.00000 -0.00067 -0.00063 2.81611 R5 2.08306 0.00000 0.00000 0.00093 0.00093 2.08400 R6 4.08862 -0.00016 0.00000 -0.02816 -0.02817 4.06045 R7 2.87859 -0.00022 0.00000 -0.00493 -0.00493 2.87365 R8 2.12804 -0.00003 0.00000 -0.00046 -0.00046 2.12757 R9 2.12127 -0.00004 0.00000 -0.00057 -0.00057 2.12070 R10 2.81674 -0.00010 0.00000 -0.00038 -0.00043 2.81631 R11 2.12814 -0.00004 0.00000 -0.00152 -0.00152 2.12662 R12 2.12110 -0.00004 0.00000 0.00166 0.00166 2.12275 R13 2.63452 -0.00058 0.00000 -0.01394 -0.01393 2.62059 R14 2.08330 -0.00006 0.00000 -0.00186 -0.00186 2.08143 R15 4.07957 -0.00012 0.00000 0.04870 0.04866 4.12823 R16 2.08004 -0.00007 0.00000 -0.00089 -0.00089 2.07915 R17 2.81356 -0.00005 0.00000 -0.00091 -0.00090 2.81266 R18 2.30668 -0.00014 0.00000 -0.00204 -0.00204 2.30465 R19 2.66322 -0.00024 0.00000 -0.00661 -0.00658 2.65664 R20 2.66296 -0.00032 0.00000 -0.00750 -0.00759 2.65538 R21 2.06514 -0.00001 0.00000 0.00046 0.00046 2.06561 R22 2.81457 -0.00013 0.00000 -0.01183 -0.01185 2.80272 R23 2.06540 -0.00001 0.00000 -0.00202 -0.00202 2.06337 R24 2.30672 -0.00019 0.00000 -0.00254 -0.00254 2.30418 R25 2.66259 -0.00019 0.00000 -0.00323 -0.00322 2.65937 A1 2.06334 0.00000 0.00000 -0.00337 -0.00349 2.05985 A2 2.10573 0.00011 0.00000 0.00443 0.00446 2.11018 A3 2.10130 -0.00010 0.00000 -0.00259 -0.00253 2.09877 A4 2.09362 -0.00003 0.00000 -0.01033 -0.01093 2.08269 A5 2.09390 0.00002 0.00000 -0.00187 -0.00209 2.09181 A6 1.68884 -0.00001 0.00000 0.00239 0.00270 1.69154 A7 2.03037 -0.00003 0.00000 -0.00420 -0.00447 2.02591 A8 1.65320 0.00007 0.00000 0.02783 0.02775 1.68095 A9 1.70794 0.00006 0.00000 0.01303 0.01302 1.72096 A10 1.98182 -0.00004 0.00000 -0.00147 -0.00255 1.97927 A11 1.87630 0.00001 0.00000 -0.00898 -0.00874 1.86756 A12 1.92101 0.00001 0.00000 0.01058 0.01096 1.93197 A13 1.90389 -0.00001 0.00000 -0.00308 -0.00282 1.90107 A14 1.91867 0.00003 0.00000 0.00150 0.00179 1.92047 A15 1.85747 0.00000 0.00000 0.00122 0.00110 1.85857 A16 1.98172 0.00001 0.00000 0.00106 -0.00011 1.98161 A17 1.90379 -0.00002 0.00000 0.00020 0.00045 1.90424 A18 1.91874 0.00001 0.00000 -0.00282 -0.00244 1.91630 A19 1.87530 0.00000 0.00000 0.01049 0.01088 1.88618 A20 1.92169 -0.00001 0.00000 -0.00624 -0.00593 1.91575 A21 1.85792 0.00001 0.00000 -0.00255 -0.00271 1.85521 A22 2.09196 -0.00001 0.00000 0.01481 0.01418 2.10614 A23 2.03036 -0.00003 0.00000 -0.00208 -0.00201 2.02835 A24 1.65780 0.00000 0.00000 -0.02552 -0.02558 1.63222 A25 2.09368 0.00000 0.00000 0.00016 0.00007 2.09375 A26 1.69021 0.00000 0.00000 -0.00893 -0.00859 1.68161 A27 1.70690 0.00010 0.00000 0.00119 0.00112 1.70802 A28 2.06277 0.00003 0.00000 0.00335 0.00318 2.06595 A29 2.10142 -0.00010 0.00000 -0.00239 -0.00230 2.09911 A30 2.10599 0.00008 0.00000 -0.00062 -0.00054 2.10545 A31 2.35247 -0.00002 0.00000 -0.00166 -0.00180 2.35067 A32 1.90262 0.00004 0.00000 0.00225 0.00214 1.90476 A33 2.02809 -0.00002 0.00000 -0.00072 -0.00086 2.02723 A34 1.74272 0.00010 0.00000 -0.00038 -0.00027 1.74245 A35 1.87721 -0.00004 0.00000 0.00543 0.00531 1.88252 A36 1.54544 0.00004 0.00000 0.02253 0.02257 1.56802 A37 1.86771 -0.00001 0.00000 -0.00422 -0.00417 1.86354 A38 2.10568 -0.00006 0.00000 -0.00751 -0.00767 2.09801 A39 2.20141 0.00002 0.00000 -0.00296 -0.00337 2.19805 A40 1.87782 0.00004 0.00000 -0.00691 -0.00698 1.87084 A41 1.74374 0.00006 0.00000 0.00083 0.00090 1.74464 A42 1.54911 -0.00001 0.00000 -0.02891 -0.02876 1.52035 A43 1.86712 -0.00002 0.00000 0.00362 0.00364 1.87076 A44 2.20025 0.00003 0.00000 0.00945 0.00889 2.20913 A45 2.10467 -0.00005 0.00000 0.00567 0.00539 2.11006 A46 2.35180 0.00000 0.00000 0.00195 0.00194 2.35374 A47 1.90270 0.00006 0.00000 0.00132 0.00127 1.90398 A48 2.02867 -0.00006 0.00000 -0.00333 -0.00334 2.02533 A49 1.88453 -0.00007 0.00000 -0.00311 -0.00308 1.88145 D1 0.58743 0.00006 0.00000 0.02000 0.01981 0.60724 D2 -2.94824 -0.00008 0.00000 -0.02829 -0.02841 -2.97665 D3 -1.14812 -0.00001 0.00000 -0.01189 -0.01188 -1.16000 D4 -2.72482 0.00008 0.00000 0.00965 0.00952 -2.71530 D5 0.02269 -0.00005 0.00000 -0.03864 -0.03870 -0.01601 D6 1.82282 0.00002 0.00000 -0.02223 -0.02218 1.80064 D7 0.00013 -0.00001 0.00000 -0.00064 -0.00064 -0.00051 D8 2.97021 0.00006 0.00000 0.00152 0.00156 2.97177 D9 -2.97125 -0.00006 0.00000 0.00897 0.00887 -2.96238 D10 -0.00118 0.00001 0.00000 0.01112 0.01107 0.00990 D11 -0.55865 -0.00003 0.00000 -0.06710 -0.06703 -0.62568 D12 1.54901 -0.00006 0.00000 -0.07813 -0.07813 1.47089 D13 -2.71794 -0.00005 0.00000 -0.07612 -0.07599 -2.79393 D14 2.96316 0.00009 0.00000 -0.02109 -0.02118 2.94198 D15 -1.21236 0.00006 0.00000 -0.03212 -0.03227 -1.24463 D16 0.80387 0.00007 0.00000 -0.03011 -0.03014 0.77373 D17 1.19719 -0.00001 0.00000 -0.04954 -0.04955 1.14764 D18 -2.97834 -0.00003 0.00000 -0.06057 -0.06064 -3.03898 D19 -0.96210 -0.00002 0.00000 -0.05856 -0.05851 -1.02061 D20 -0.94286 -0.00003 0.00000 0.00503 0.00502 -0.93784 D21 1.00305 -0.00001 0.00000 0.00194 0.00200 1.00506 D22 -3.05249 0.00001 0.00000 0.00848 0.00849 -3.04400 D23 -3.05389 -0.00001 0.00000 0.00995 0.01024 -3.04365 D24 -1.10797 0.00001 0.00000 0.00686 0.00722 -1.10075 D25 1.11967 0.00004 0.00000 0.01340 0.01371 1.13338 D26 1.17972 0.00000 0.00000 0.00658 0.00651 1.18622 D27 3.12564 0.00002 0.00000 0.00349 0.00349 3.12913 D28 -0.92990 0.00004 0.00000 0.01003 0.00997 -0.91993 D29 -0.00604 0.00002 0.00000 0.08952 0.08943 0.08339 D30 2.08463 0.00001 0.00000 0.10366 0.10350 2.18814 D31 -2.16747 0.00002 0.00000 0.09910 0.09913 -2.06834 D32 -2.09810 0.00003 0.00000 0.10403 0.10406 -1.99404 D33 -0.00743 0.00002 0.00000 0.11816 0.11814 0.11071 D34 2.02365 0.00003 0.00000 0.11361 0.11377 2.13742 D35 2.15452 0.00003 0.00000 0.10347 0.10335 2.25787 D36 -2.03799 0.00002 0.00000 0.11761 0.11743 -1.92056 D37 -0.00691 0.00002 0.00000 0.11306 0.11305 0.10614 D38 0.56821 0.00002 0.00000 -0.07314 -0.07326 0.49495 D39 -2.95886 -0.00008 0.00000 -0.03792 -0.03793 -2.99679 D40 -1.19167 0.00002 0.00000 -0.05028 -0.05024 -1.24191 D41 -1.53858 0.00004 0.00000 -0.08132 -0.08137 -1.61996 D42 1.21753 -0.00007 0.00000 -0.04610 -0.04604 1.17149 D43 2.98472 0.00004 0.00000 -0.05847 -0.05835 2.92637 D44 2.72804 0.00003 0.00000 -0.08086 -0.08106 2.64698 D45 -0.79904 -0.00007 0.00000 -0.04564 -0.04573 -0.84477 D46 0.96815 0.00004 0.00000 -0.05801 -0.05803 0.91012 D47 -0.59069 -0.00002 0.00000 0.02616 0.02637 -0.56431 D48 2.72289 -0.00007 0.00000 0.02418 0.02434 2.74723 D49 2.95042 0.00010 0.00000 -0.01001 -0.00998 2.94044 D50 -0.01919 0.00004 0.00000 -0.01199 -0.01201 -0.03120 D51 1.15074 -0.00002 0.00000 -0.00592 -0.00601 1.14473 D52 -1.81887 -0.00007 0.00000 -0.00790 -0.00803 -1.82691 D53 1.10577 0.00001 0.00000 0.00717 0.00690 1.11267 D54 3.05165 0.00002 0.00000 0.00931 0.00907 3.06073 D55 -1.12216 -0.00002 0.00000 0.00964 0.00936 -1.11280 D56 -1.00467 0.00001 0.00000 -0.00152 -0.00159 -1.00627 D57 0.94121 0.00003 0.00000 0.00063 0.00058 0.94179 D58 3.05058 -0.00002 0.00000 0.00096 0.00087 3.05145 D59 -3.12711 -0.00001 0.00000 0.00014 0.00009 -3.12703 D60 -1.18123 0.00001 0.00000 0.00229 0.00226 -1.17897 D61 0.92814 -0.00004 0.00000 0.00262 0.00255 0.93069 D62 -1.20096 -0.00011 0.00000 -0.03404 -0.03407 -1.23502 D63 3.12889 -0.00010 0.00000 -0.03850 -0.03846 3.09042 D64 0.44287 0.00000 0.00000 -0.00926 -0.00929 0.43359 D65 1.94584 0.00005 0.00000 -0.00170 -0.00177 1.94406 D66 -0.00751 0.00006 0.00000 -0.00616 -0.00617 -0.01367 D67 -2.69352 0.00016 0.00000 0.02308 0.02301 -2.67051 D68 0.01264 -0.00009 0.00000 0.00962 0.00961 0.02225 D69 -3.12484 0.00004 0.00000 0.03521 0.03519 -3.08965 D70 0.00076 -0.00003 0.00000 -0.00008 -0.00013 0.00063 D71 -1.85962 -0.00010 0.00000 0.00031 0.00022 -1.85940 D72 1.77573 0.00000 0.00000 -0.03950 -0.03973 1.73600 D73 1.85997 0.00007 0.00000 -0.00004 0.00000 1.85997 D74 -0.00041 -0.00001 0.00000 0.00035 0.00034 -0.00006 D75 -2.64824 0.00009 0.00000 -0.03946 -0.03961 -2.68785 D76 -1.76941 -0.00007 0.00000 -0.03292 -0.03282 -1.80222 D77 2.65340 -0.00014 0.00000 -0.03253 -0.03247 2.62093 D78 0.00557 -0.00004 0.00000 -0.07234 -0.07242 -0.06685 D79 1.20131 0.00004 0.00000 0.02506 0.02512 1.22643 D80 -1.94605 -0.00011 0.00000 0.01164 0.01169 -1.93436 D81 -3.12764 0.00010 0.00000 0.01898 0.01900 -3.10864 D82 0.00819 -0.00005 0.00000 0.00557 0.00556 0.01376 D83 -0.44726 0.00003 0.00000 0.05749 0.05744 -0.38982 D84 2.68857 -0.00012 0.00000 0.04408 0.04401 2.73258 D85 -0.01289 0.00008 0.00000 -0.00940 -0.00938 -0.02228 D86 3.12414 -0.00003 0.00000 -0.02001 -0.01996 3.10417 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.164882 0.001800 NO RMS Displacement 0.029733 0.001200 NO Predicted change in Energy=-3.896945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901622 -0.704270 -1.417004 2 6 0 -1.318659 -1.354976 -0.256023 3 6 0 -2.414771 -0.760764 0.560189 4 6 0 -2.387826 0.759325 0.592538 5 6 0 -1.342408 1.354914 -0.286923 6 6 0 -0.915507 0.691613 -1.427482 7 1 0 -0.414799 -1.259999 -2.232613 8 1 0 -1.174574 -2.443650 -0.155005 9 1 0 -3.386343 -1.099069 0.102843 10 1 0 -3.388653 1.152601 0.260711 11 1 0 -1.187912 2.441339 -0.192064 12 1 0 -0.448046 1.244696 -2.255798 13 1 0 -2.243736 1.114880 1.648308 14 1 0 -2.396080 -1.167955 1.605768 15 6 0 1.454262 -1.134748 0.176618 16 6 0 0.294943 -0.699056 1.002135 17 6 0 0.300132 0.706096 0.998931 18 6 0 1.456054 1.138203 0.176242 19 1 0 -0.077561 -1.337396 1.807472 20 1 0 -0.116593 1.360008 1.767673 21 8 0 1.941317 -2.213847 -0.116072 22 8 0 1.937988 2.215130 -0.131494 23 8 0 2.119564 0.000227 -0.318930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394710 0.000000 3 C 2.490403 1.490219 0.000000 4 C 2.896407 2.516633 1.520672 0.000000 5 C 2.389899 2.710171 2.518662 1.490328 0.000000 6 C 1.395992 2.392357 2.882366 2.500558 1.386755 7 H 1.100476 2.175521 3.471148 3.993993 3.388796 8 H 2.166238 1.102804 2.209456 3.505688 3.804558 9 H 2.939327 2.114140 1.125863 2.165748 3.217393 10 H 3.528176 3.292390 2.167740 1.125358 2.127898 11 H 3.387816 3.799104 3.510631 2.210105 1.101447 12 H 2.169741 3.393429 3.977394 3.480137 2.165295 13 H 3.808769 3.253065 2.175155 1.123313 2.148285 14 H 3.403757 2.159185 1.122225 2.177409 3.325263 15 C 2.876653 2.815097 3.905945 4.303735 3.772884 16 C 2.698894 2.148698 2.746211 3.080891 2.925984 17 C 3.044682 2.905755 3.116869 2.719027 2.184565 18 C 3.389952 3.755240 4.328600 3.884876 2.844798 19 H 3.387798 2.408038 2.711231 3.348078 3.637976 20 H 3.875524 3.593250 3.352210 2.626834 2.392491 21 O 3.471822 3.374121 4.641583 5.299373 4.852639 22 O 4.270693 4.833934 5.317977 4.621283 3.394868 23 O 3.290843 3.696202 4.681042 4.660855 3.717722 6 7 8 9 10 6 C 0.000000 7 H 2.169731 0.000000 8 H 3.393551 2.508933 0.000000 9 H 3.413717 3.782899 2.601212 0.000000 10 H 3.029679 4.569585 4.243582 2.257199 0.000000 11 H 2.159167 4.296678 4.885147 4.177865 2.590195 12 H 1.100240 2.505023 4.306399 4.437343 3.871494 13 H 3.376956 4.903734 4.130155 2.931823 1.799356 14 H 3.853660 4.320546 2.493952 1.801152 2.859958 15 C 3.394781 3.051797 2.955330 4.841298 5.356571 16 C 3.049948 3.358866 2.557745 3.810590 4.188940 17 C 2.713939 3.849614 3.664318 4.201391 3.788333 18 C 2.897529 3.879954 4.456411 5.334752 4.845464 19 H 3.909470 4.054874 2.505704 3.729691 4.422204 20 H 3.360659 4.791205 4.391335 4.417010 3.608369 21 O 4.280530 3.307696 3.124597 5.447441 6.315340 22 O 3.484698 4.693274 5.602930 6.275932 5.445722 23 O 3.304324 3.416628 4.104967 5.630395 5.657243 11 12 13 14 15 11 H 0.000000 12 H 2.497670 0.000000 13 H 2.502244 4.299232 0.000000 14 H 4.209379 4.952516 2.288309 0.000000 15 C 4.461547 3.898356 4.571858 4.107153 0.000000 16 C 3.672471 3.865790 3.186345 2.797471 1.488397 17 C 2.577559 3.382768 2.657077 3.339144 2.323127 18 C 2.970584 3.090591 3.981955 4.711777 2.272952 19 H 4.416997 4.828522 3.275867 2.333437 2.246604 20 H 2.481445 4.038747 2.144544 3.407766 3.350052 21 O 5.609689 4.716885 5.630997 4.782430 1.219568 22 O 3.134659 3.338797 4.676009 5.766064 3.398619 23 O 4.112727 3.448591 4.914353 5.045806 1.405832 16 17 18 19 20 16 C 0.000000 17 C 1.405165 0.000000 18 C 2.325037 1.483135 0.000000 19 H 1.093072 2.229854 3.337885 0.000000 20 H 2.234984 1.091891 2.248348 2.697980 0.000000 21 O 2.501105 3.530267 3.399583 2.923022 4.533865 22 O 3.532307 2.497522 1.219317 4.521335 2.925641 23 O 2.358697 2.354855 1.407278 3.337391 3.347136 21 22 23 21 O 0.000000 22 O 4.429006 0.000000 23 O 2.230481 2.230224 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 -0.841188 0.700577 1.430437 2 6 0 -1.294589 1.354159 0.284805 3 6 0 -2.415823 0.761876 -0.498001 4 6 0 -2.389845 -0.758123 -0.535022 5 6 0 -1.317239 -1.355803 0.309592 6 6 0 -0.854678 -0.695330 1.437821 7 1 0 -0.328958 1.254305 2.231720 8 1 0 -1.153800 2.443102 0.182052 9 1 0 -3.372532 1.098907 -0.009448 10 1 0 -3.379715 -1.152357 -0.172852 11 1 0 -1.165760 -2.441966 0.207173 12 1 0 -0.361354 -1.250445 2.249613 13 1 0 -2.279042 -1.110996 -1.595698 14 1 0 -2.430069 1.171706 -1.542618 15 6 0 1.463350 1.135361 -0.235455 16 6 0 0.278640 0.701612 -1.025171 17 6 0 0.283987 -0.703543 -1.025681 18 6 0 1.465249 -1.137584 -0.240877 19 1 0 -0.119053 1.341937 -1.816769 20 1 0 -0.156701 -1.355563 -1.782575 21 8 0 1.959332 2.213777 0.044484 22 8 0 1.956675 -2.215226 0.048817 23 8 0 2.143968 -0.000780 0.236038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621474 0.8574600 0.6514859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8732686674 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000696 0.000554 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510903449504E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750082 -0.003666975 0.001715296 2 6 -0.001507170 -0.001695233 -0.003170444 3 6 0.000162524 -0.000627558 0.000277345 4 6 0.000113648 0.001286965 0.000997275 5 6 -0.002250493 0.002568978 0.003078568 6 6 0.000720664 0.000916751 -0.003252722 7 1 -0.000272526 -0.000328573 -0.000033531 8 1 0.000822919 0.000336993 0.000460978 9 1 -0.000638493 -0.000453966 0.000162050 10 1 0.000109305 0.000313368 -0.000635392 11 1 -0.000245596 0.000825248 0.000133125 12 1 0.000242059 0.000182307 -0.000611027 13 1 -0.000745441 0.000262949 -0.000002617 14 1 0.000953491 -0.000041034 -0.000353504 15 6 0.001539657 -0.002078616 0.001350592 16 6 -0.000580894 -0.001058520 0.002239501 17 6 -0.002863822 0.001196983 0.002054249 18 6 0.000910695 0.001697705 -0.000694347 19 1 -0.001637204 -0.000429581 -0.000642013 20 1 0.001014195 0.000233361 0.001052895 21 8 0.000263966 -0.002875142 -0.001434126 22 8 0.001083669 0.003606791 -0.001099414 23 8 0.002054767 -0.000173201 -0.001592736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666975 RMS 0.001448116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004386997 RMS 0.000980883 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07573 0.00181 0.00716 0.00911 0.01039 Eigenvalues --- 0.01287 0.01809 0.02026 0.02064 0.02288 Eigenvalues --- 0.02713 0.02968 0.03174 0.03562 0.03735 Eigenvalues --- 0.04067 0.04740 0.05097 0.05204 0.05421 Eigenvalues --- 0.06909 0.06984 0.07243 0.07462 0.08188 Eigenvalues --- 0.08576 0.08631 0.08667 0.09816 0.10797 Eigenvalues --- 0.11396 0.12892 0.13085 0.14888 0.15628 Eigenvalues --- 0.15739 0.20112 0.21967 0.24985 0.25001 Eigenvalues --- 0.26847 0.29613 0.30712 0.31159 0.31191 Eigenvalues --- 0.31387 0.31423 0.31567 0.32442 0.33325 Eigenvalues --- 0.33374 0.33462 0.33838 0.33877 0.33886 Eigenvalues --- 0.33909 0.34988 0.41434 0.43438 0.46254 Eigenvalues --- 0.61532 0.94903 0.95051 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.57265 0.54721 0.15283 -0.14496 -0.14076 D67 D84 D4 D48 D1 1 -0.13691 0.12851 -0.12099 0.11935 -0.11810 RFO step: Lambda0=2.519931597D-05 Lambda=-7.62237674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01927533 RMS(Int)= 0.00033421 Iteration 2 RMS(Cart)= 0.00037004 RMS(Int)= 0.00008720 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00124 0.00000 -0.00360 -0.00357 2.63205 R2 2.63804 0.00352 0.00000 0.00218 0.00222 2.64026 R3 2.07960 0.00007 0.00000 0.00013 0.00013 2.07973 R4 2.81611 0.00070 0.00000 0.00005 0.00007 2.81618 R5 2.08400 -0.00018 0.00000 -0.00095 -0.00095 2.08305 R6 4.06045 0.00065 0.00000 0.01881 0.01882 4.07927 R7 2.87365 0.00235 0.00000 0.00449 0.00449 2.87814 R8 2.12757 0.00062 0.00000 0.00077 0.00077 2.12835 R9 2.12070 -0.00030 0.00000 -0.00013 -0.00013 2.12057 R10 2.81631 0.00022 0.00000 -0.00018 -0.00020 2.81611 R11 2.12662 0.00020 0.00000 0.00093 0.00093 2.12755 R12 2.12275 -0.00001 0.00000 -0.00128 -0.00128 2.12148 R13 2.62059 0.00439 0.00000 0.01229 0.01229 2.63287 R14 2.08143 0.00079 0.00000 0.00179 0.00179 2.08322 R15 4.12823 0.00175 0.00000 -0.03589 -0.03592 4.09231 R16 2.07915 0.00065 0.00000 0.00091 0.00091 2.08006 R17 2.81266 0.00320 0.00000 0.00325 0.00327 2.81593 R18 2.30465 0.00299 0.00000 0.00232 0.00232 2.30696 R19 2.65664 0.00357 0.00000 0.00663 0.00664 2.66328 R20 2.65538 0.00364 0.00000 0.00832 0.00828 2.66366 R21 2.06561 0.00034 0.00000 0.00000 0.00000 2.06561 R22 2.80272 0.00423 0.00000 0.01185 0.01183 2.81455 R23 2.06337 0.00049 0.00000 0.00192 0.00192 2.06529 R24 2.30418 0.00389 0.00000 0.00291 0.00291 2.30708 R25 2.65937 0.00364 0.00000 0.00449 0.00448 2.66385 A1 2.05985 0.00030 0.00000 0.00251 0.00247 2.06232 A2 2.11018 -0.00043 0.00000 -0.00300 -0.00301 2.10717 A3 2.09877 0.00018 0.00000 0.00230 0.00230 2.10108 A4 2.08269 0.00013 0.00000 0.00726 0.00698 2.08967 A5 2.09181 -0.00019 0.00000 0.00240 0.00229 2.09410 A6 1.69154 0.00032 0.00000 -0.00208 -0.00194 1.68960 A7 2.02591 0.00025 0.00000 0.00341 0.00325 2.02916 A8 1.68095 -0.00052 0.00000 -0.01877 -0.01877 1.66218 A9 1.72096 -0.00027 0.00000 -0.00988 -0.00989 1.71107 A10 1.97927 0.00100 0.00000 0.00342 0.00300 1.98227 A11 1.86756 -0.00044 0.00000 0.00555 0.00562 1.87318 A12 1.93197 -0.00058 0.00000 -0.00949 -0.00933 1.92264 A13 1.90107 0.00002 0.00000 0.00221 0.00229 1.90336 A14 1.92047 -0.00026 0.00000 -0.00115 -0.00103 1.91943 A15 1.85857 0.00022 0.00000 -0.00036 -0.00040 1.85817 A16 1.98161 -0.00029 0.00000 0.00029 -0.00016 1.98145 A17 1.90424 0.00022 0.00000 0.00022 0.00029 1.90454 A18 1.91630 0.00025 0.00000 0.00209 0.00224 1.91854 A19 1.88618 -0.00011 0.00000 -0.00859 -0.00843 1.87775 A20 1.91575 0.00006 0.00000 0.00449 0.00460 1.92035 A21 1.85521 -0.00014 0.00000 0.00139 0.00133 1.85654 A22 2.10614 -0.00050 0.00000 -0.01027 -0.01056 2.09558 A23 2.02835 0.00010 0.00000 0.00039 0.00033 2.02868 A24 1.63222 0.00019 0.00000 0.01804 0.01803 1.65025 A25 2.09375 0.00038 0.00000 0.00018 0.00009 2.09384 A26 1.68161 -0.00032 0.00000 0.00595 0.00611 1.68772 A27 1.70802 0.00017 0.00000 0.00350 0.00347 1.71149 A28 2.06595 -0.00051 0.00000 -0.00182 -0.00188 2.06406 A29 2.09911 0.00008 0.00000 0.00090 0.00093 2.10004 A30 2.10545 0.00042 0.00000 0.00082 0.00085 2.10630 A31 2.35067 -0.00010 0.00000 0.00135 0.00122 2.35189 A32 1.90476 -0.00065 0.00000 -0.00223 -0.00230 1.90246 A33 2.02723 0.00077 0.00000 0.00171 0.00158 2.02881 A34 1.74245 -0.00049 0.00000 0.00015 0.00020 1.74265 A35 1.88252 0.00056 0.00000 -0.00268 -0.00272 1.87980 A36 1.56802 -0.00052 0.00000 -0.01834 -0.01831 1.54971 A37 1.86354 0.00040 0.00000 0.00333 0.00336 1.86690 A38 2.09801 -0.00003 0.00000 0.00519 0.00508 2.10309 A39 2.19805 -0.00015 0.00000 0.00334 0.00313 2.20118 A40 1.87084 -0.00052 0.00000 0.00398 0.00394 1.87479 A41 1.74464 0.00019 0.00000 0.00054 0.00058 1.74522 A42 1.52035 0.00032 0.00000 0.02232 0.02239 1.54275 A43 1.87076 0.00022 0.00000 -0.00265 -0.00266 1.86810 A44 2.20913 -0.00006 0.00000 -0.00572 -0.00602 2.20312 A45 2.11006 -0.00017 0.00000 -0.00486 -0.00504 2.10502 A46 2.35374 0.00012 0.00000 -0.00135 -0.00134 2.35240 A47 1.90398 -0.00102 0.00000 -0.00176 -0.00178 1.90219 A48 2.02533 0.00090 0.00000 0.00314 0.00315 2.02848 A49 1.88145 0.00105 0.00000 0.00356 0.00358 1.88503 D1 0.60724 -0.00048 0.00000 -0.01462 -0.01468 0.59257 D2 -2.97665 0.00009 0.00000 0.01924 0.01920 -2.95745 D3 -1.16000 -0.00009 0.00000 0.00689 0.00689 -1.15311 D4 -2.71530 -0.00017 0.00000 -0.00307 -0.00312 -2.71842 D5 -0.01601 0.00040 0.00000 0.03079 0.03076 0.01475 D6 1.80064 0.00022 0.00000 0.01844 0.01845 1.81909 D7 -0.00051 0.00020 0.00000 0.00433 0.00434 0.00383 D8 2.97177 0.00021 0.00000 0.00374 0.00376 2.97552 D9 -2.96238 -0.00004 0.00000 -0.00657 -0.00660 -2.96898 D10 0.00990 -0.00004 0.00000 -0.00716 -0.00719 0.00271 D11 -0.62568 -0.00005 0.00000 0.04187 0.04189 -0.58379 D12 1.47089 0.00028 0.00000 0.05045 0.05045 1.52134 D13 -2.79393 -0.00001 0.00000 0.04822 0.04826 -2.74567 D14 2.94198 -0.00049 0.00000 0.00956 0.00952 2.95150 D15 -1.24463 -0.00016 0.00000 0.01813 0.01808 -1.22656 D16 0.77373 -0.00045 0.00000 0.01591 0.01589 0.78963 D17 1.14764 0.00004 0.00000 0.02991 0.02991 1.17754 D18 -3.03898 0.00037 0.00000 0.03848 0.03846 -3.00052 D19 -1.02061 0.00008 0.00000 0.03626 0.03628 -0.98433 D20 -0.93784 -0.00002 0.00000 -0.00656 -0.00657 -0.94442 D21 1.00506 0.00040 0.00000 -0.00369 -0.00366 1.00139 D22 -3.04400 0.00017 0.00000 -0.00821 -0.00820 -3.05220 D23 -3.04365 -0.00011 0.00000 -0.00972 -0.00960 -3.05325 D24 -1.10075 0.00031 0.00000 -0.00685 -0.00669 -1.10744 D25 1.13338 0.00007 0.00000 -0.01136 -0.01123 1.12215 D26 1.18622 -0.00019 0.00000 -0.00693 -0.00697 1.17925 D27 3.12913 0.00022 0.00000 -0.00405 -0.00406 3.12506 D28 -0.91993 -0.00001 0.00000 -0.00857 -0.00860 -0.92853 D29 0.08339 -0.00021 0.00000 -0.05620 -0.05626 0.02713 D30 2.18814 -0.00037 0.00000 -0.06682 -0.06689 2.12125 D31 -2.06834 -0.00027 0.00000 -0.06385 -0.06386 -2.13220 D32 -1.99404 -0.00030 0.00000 -0.06687 -0.06686 -2.06090 D33 0.11071 -0.00046 0.00000 -0.07748 -0.07750 0.03322 D34 2.13742 -0.00036 0.00000 -0.07452 -0.07446 2.06296 D35 2.25787 -0.00043 0.00000 -0.06707 -0.06712 2.19075 D36 -1.92056 -0.00060 0.00000 -0.07768 -0.07775 -1.99832 D37 0.10614 -0.00049 0.00000 -0.07471 -0.07472 0.03143 D38 0.49495 -0.00017 0.00000 0.04733 0.04723 0.54218 D39 -2.99679 -0.00014 0.00000 0.01772 0.01771 -2.97908 D40 -1.24191 0.00016 0.00000 0.03096 0.03097 -1.21094 D41 -1.61996 -0.00019 0.00000 0.05294 0.05289 -1.56707 D42 1.17149 -0.00016 0.00000 0.02334 0.02336 1.19485 D43 2.92637 0.00014 0.00000 0.03658 0.03662 2.96299 D44 2.64698 -0.00001 0.00000 0.05366 0.05355 2.70053 D45 -0.84477 0.00002 0.00000 0.02405 0.02403 -0.82074 D46 0.91012 0.00033 0.00000 0.03729 0.03729 0.94740 D47 -0.56431 0.00000 0.00000 -0.02034 -0.02026 -0.58457 D48 2.74723 0.00003 0.00000 -0.01975 -0.01968 2.72756 D49 2.94044 0.00003 0.00000 0.01043 0.01043 2.95087 D50 -0.03120 0.00007 0.00000 0.01102 0.01101 -0.02019 D51 1.14473 -0.00007 0.00000 0.00258 0.00253 1.14726 D52 -1.82691 -0.00003 0.00000 0.00318 0.00311 -1.82379 D53 1.11267 -0.00032 0.00000 -0.00721 -0.00732 1.10536 D54 3.06073 -0.00017 0.00000 -0.00865 -0.00876 3.05197 D55 -1.11280 -0.00028 0.00000 -0.00967 -0.00979 -1.12259 D56 -1.00627 0.00019 0.00000 -0.00064 -0.00067 -1.00694 D57 0.94179 0.00034 0.00000 -0.00208 -0.00211 0.93968 D58 3.05145 0.00023 0.00000 -0.00310 -0.00314 3.04831 D59 -3.12703 -0.00016 0.00000 -0.00295 -0.00296 -3.12999 D60 -1.17897 -0.00001 0.00000 -0.00439 -0.00440 -1.18338 D61 0.93069 -0.00013 0.00000 -0.00541 -0.00543 0.92525 D62 -1.23502 0.00100 0.00000 0.03153 0.03152 -1.20350 D63 3.09042 0.00045 0.00000 0.03336 0.03337 3.12380 D64 0.43359 0.00008 0.00000 0.01118 0.01117 0.44476 D65 1.94406 0.00033 0.00000 0.00170 0.00166 1.94573 D66 -0.01367 -0.00021 0.00000 0.00352 0.00351 -0.01016 D67 -2.67051 -0.00059 0.00000 -0.01866 -0.01869 -2.68920 D68 0.02225 0.00011 0.00000 -0.00879 -0.00881 0.01344 D69 -3.08965 -0.00040 0.00000 -0.03243 -0.03246 -3.12210 D70 0.00063 0.00047 0.00000 0.00363 0.00362 0.00425 D71 -1.85940 0.00038 0.00000 0.00247 0.00244 -1.85696 D72 1.73600 0.00045 0.00000 0.03378 0.03368 1.76968 D73 1.85997 0.00031 0.00000 0.00412 0.00414 1.86411 D74 -0.00006 0.00023 0.00000 0.00296 0.00297 0.00291 D75 -2.68785 0.00030 0.00000 0.03427 0.03421 -2.65364 D76 -1.80222 0.00078 0.00000 0.02861 0.02867 -1.77356 D77 2.62093 0.00069 0.00000 0.02745 0.02749 2.64842 D78 -0.06685 0.00076 0.00000 0.05876 0.05873 -0.00812 D79 1.22643 0.00013 0.00000 -0.01411 -0.01408 1.21235 D80 -1.93436 0.00024 0.00000 -0.01225 -0.01222 -1.94658 D81 -3.10864 -0.00029 0.00000 -0.01037 -0.01037 -3.11901 D82 0.01376 -0.00018 0.00000 -0.00852 -0.00851 0.00524 D83 -0.38982 -0.00033 0.00000 -0.03985 -0.03985 -0.42968 D84 2.73258 -0.00022 0.00000 -0.03800 -0.03799 2.69458 D85 -0.02228 0.00003 0.00000 0.01064 0.01066 -0.01162 D86 3.10417 0.00012 0.00000 0.01205 0.01208 3.11625 Item Value Threshold Converged? Maximum Force 0.004387 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.104893 0.001800 NO RMS Displacement 0.019273 0.001200 NO Predicted change in Energy=-4.035247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903731 -0.700713 -1.421280 2 6 0 -1.324274 -1.357023 -0.267004 3 6 0 -2.404600 -0.761989 0.569474 4 6 0 -2.395856 0.760975 0.582664 5 6 0 -1.331291 1.357215 -0.272880 6 6 0 -0.909754 0.696435 -1.424765 7 1 0 -0.428943 -1.257354 -2.243431 8 1 0 -1.170184 -2.443629 -0.163990 9 1 0 -3.387534 -1.120450 0.152538 10 1 0 -3.386986 1.138759 0.205204 11 1 0 -1.179795 2.444777 -0.175265 12 1 0 -0.441633 1.252133 -2.251595 13 1 0 -2.295732 1.133862 1.636819 14 1 0 -2.341988 -1.154806 1.618765 15 6 0 1.456194 -1.140551 0.183042 16 6 0 0.292701 -0.701085 1.003794 17 6 0 0.295887 0.708456 1.000320 18 6 0 1.457958 1.140104 0.174750 19 1 0 -0.100869 -1.342561 1.796523 20 1 0 -0.100553 1.357217 1.785424 21 8 0 1.927673 -2.222272 -0.129879 22 8 0 1.935231 2.218501 -0.141096 23 8 0 2.127250 -0.002699 -0.308111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392822 0.000000 3 C 2.493885 1.490256 0.000000 4 C 2.894609 2.521138 1.523046 0.000000 5 C 2.395141 2.714254 2.520432 1.490220 0.000000 6 C 1.397165 2.393517 2.887655 2.498486 1.393256 7 H 1.100547 2.172053 3.472900 3.991141 3.396067 8 H 2.165533 1.102301 2.211259 3.511303 3.805815 9 H 2.970245 2.118731 1.126273 2.169837 3.247759 10 H 3.492229 3.272107 2.170395 1.125849 2.121831 11 H 3.394535 3.805650 3.512567 2.210983 1.102393 12 H 2.171766 3.394901 3.983510 3.477534 2.172060 13 H 3.828225 3.282192 2.178378 1.122636 2.151042 14 H 3.393620 2.152384 1.122157 2.178675 3.303041 15 C 2.887309 2.824962 3.898508 4.314370 3.770514 16 C 2.704151 2.158655 2.732722 3.089224 2.916135 17 C 3.047784 2.915002 3.104910 2.724458 2.165557 18 C 3.393155 3.764520 4.323554 3.893843 2.833271 19 H 3.377990 2.398974 2.673927 3.341449 3.617341 20 H 3.893985 3.616221 3.358303 2.659050 2.398193 21 O 3.464060 3.367881 4.624944 5.300980 4.842936 22 O 4.268535 4.839897 5.312472 4.626718 3.380732 23 O 3.303515 3.707951 4.678069 4.672810 3.716465 6 7 8 9 10 6 C 0.000000 7 H 2.172253 0.000000 8 H 3.393726 2.506145 0.000000 9 H 3.453744 3.809550 2.601468 0.000000 10 H 2.998187 4.526277 4.228950 2.259822 0.000000 11 H 2.165842 4.306606 4.888428 4.206234 2.592707 12 H 1.100721 2.509533 4.306686 4.481890 3.837163 13 H 3.389037 4.925358 4.160314 2.911537 1.800105 14 H 3.839461 4.311242 2.492469 1.801157 2.889743 15 C 3.399599 3.074924 2.952339 4.843866 5.352769 16 C 3.049074 3.372636 2.557384 3.800609 4.190807 17 C 2.708275 3.861567 3.666145 4.198955 3.792219 18 C 2.891601 3.893045 4.457019 5.346905 4.845040 19 H 3.897242 4.054148 2.489859 3.681601 4.414499 20 H 3.375907 4.814093 4.403494 4.428249 3.653143 21 O 4.271601 3.309351 3.105943 5.435550 6.297175 22 O 3.472525 4.700074 5.601748 6.290202 5.441668 23 O 3.310452 3.442926 4.105116 5.645742 5.654486 11 12 13 14 15 11 H 0.000000 12 H 2.505679 0.000000 13 H 2.499492 4.309458 0.000000 14 H 4.186434 4.938055 2.289207 0.000000 15 C 4.464459 3.905655 4.622052 4.060504 0.000000 16 C 3.668088 3.866763 3.235388 2.743290 1.490128 17 C 2.564069 3.378530 2.702330 3.288253 2.330897 18 C 2.963516 3.083528 4.028383 4.668124 2.280671 19 H 4.404084 4.820354 3.312944 2.255984 2.251350 20 H 2.488343 4.052764 2.211511 3.370767 3.351109 21 O 5.607118 4.710285 5.676444 4.735742 1.220793 22 O 3.123420 3.322281 4.715768 5.724588 3.408485 23 O 4.116349 3.457006 4.963596 5.001429 1.409345 16 17 18 19 20 16 C 0.000000 17 C 1.409548 0.000000 18 C 2.331333 1.489394 0.000000 19 H 1.093073 2.235626 3.350181 0.000000 20 H 2.236560 1.092906 2.251747 2.699801 0.000000 21 O 2.504469 3.539667 3.408667 2.932559 4.538153 22 O 3.540150 2.504099 1.220855 4.536654 2.932184 23 O 2.361018 2.360428 1.409647 3.345030 3.345947 21 22 23 21 O 0.000000 22 O 4.440794 0.000000 23 O 2.235644 2.235731 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 -0.841793 0.697568 1.434580 2 6 0 -1.300154 1.355385 0.295662 3 6 0 -2.406795 0.760914 -0.506095 4 6 0 -2.397520 -0.762021 -0.521966 5 6 0 -1.305256 -1.358863 0.297482 6 6 0 -0.846814 -0.699587 1.436055 7 1 0 -0.340810 1.253254 2.241695 8 1 0 -1.150192 2.442255 0.189394 9 1 0 -3.375843 1.118052 -0.056776 10 1 0 -3.375580 -1.141071 -0.112997 11 1 0 -1.156334 -2.446167 0.193265 12 1 0 -0.351637 -1.256251 2.246309 13 1 0 -2.331575 -1.133199 -1.579411 14 1 0 -2.378669 1.155406 -1.556248 15 6 0 1.464303 1.141517 -0.245118 16 6 0 0.274953 0.702532 -1.028200 17 6 0 0.279144 -0.707009 -1.027056 18 6 0 1.467782 -1.139146 -0.240485 19 1 0 -0.144655 1.344971 -1.806667 20 1 0 -0.142266 -1.354820 -1.799843 21 8 0 1.945046 2.223073 0.053976 22 8 0 1.955779 -2.217706 0.057934 23 8 0 2.151733 0.003362 0.222105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573778 0.8584801 0.6510016 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6223658038 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000461 -0.000789 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514812823649E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206587 0.000380781 -0.000448378 2 6 -0.000199175 -0.000433590 0.000241149 3 6 -0.000233797 0.000101970 0.000196749 4 6 -0.000049590 -0.000168127 0.000176052 5 6 0.000324175 -0.000176272 -0.000269999 6 6 0.000002166 0.000342427 0.000167814 7 1 0.000031241 0.000048517 -0.000085948 8 1 0.000087008 -0.000075235 0.000048119 9 1 -0.000052852 -0.000004480 0.000112692 10 1 -0.000055591 -0.000035481 -0.000167412 11 1 -0.000014432 -0.000022949 -0.000046444 12 1 -0.000037087 -0.000031801 0.000014110 13 1 -0.000116653 0.000013006 -0.000004658 14 1 0.000160302 0.000038898 0.000084899 15 6 -0.000269524 0.000431075 -0.000156172 16 6 0.000599971 0.000957512 -0.000145419 17 6 -0.000109256 -0.000924156 -0.000800039 18 6 0.000434893 -0.000372357 0.000621269 19 1 -0.000072652 0.000122301 -0.000089166 20 1 0.000364166 -0.000104397 0.000081665 21 8 -0.000187472 0.000612755 0.000201802 22 8 -0.000455777 -0.000734737 -0.000068014 23 8 -0.000356651 0.000034339 0.000335326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957512 RMS 0.000312672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164844 RMS 0.000197212 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07692 0.00113 0.00581 0.00857 0.01096 Eigenvalues --- 0.01300 0.01809 0.01995 0.02067 0.02283 Eigenvalues --- 0.02733 0.02955 0.03143 0.03582 0.03730 Eigenvalues --- 0.04060 0.04725 0.05092 0.05249 0.05448 Eigenvalues --- 0.06949 0.06985 0.07332 0.07404 0.08202 Eigenvalues --- 0.08560 0.08642 0.08673 0.09845 0.10803 Eigenvalues --- 0.11381 0.12931 0.13026 0.14898 0.15606 Eigenvalues --- 0.15752 0.20121 0.21995 0.25003 0.25004 Eigenvalues --- 0.26847 0.29641 0.30751 0.31159 0.31192 Eigenvalues --- 0.31388 0.31426 0.31579 0.32457 0.33346 Eigenvalues --- 0.33377 0.33488 0.33839 0.33878 0.33892 Eigenvalues --- 0.33912 0.35068 0.41624 0.43449 0.46247 Eigenvalues --- 0.61685 0.94904 0.95111 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D75 1 0.57375 0.54950 0.15063 -0.14682 -0.14073 D67 D84 D4 D1 D48 1 -0.13356 0.12433 -0.12118 -0.11900 0.11724 RFO step: Lambda0=1.524135192D-07 Lambda=-1.42724151D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02012528 RMS(Int)= 0.00034450 Iteration 2 RMS(Cart)= 0.00039826 RMS(Int)= 0.00009732 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.00064 0.00000 0.00372 0.00373 2.63578 R2 2.64026 -0.00009 0.00000 -0.00134 -0.00131 2.63895 R3 2.07973 0.00005 0.00000 0.00065 0.00065 2.08038 R4 2.81618 0.00022 0.00000 0.00123 0.00123 2.81741 R5 2.08305 0.00009 0.00000 0.00026 0.00026 2.08331 R6 4.07927 -0.00003 0.00000 0.03096 0.03095 4.11022 R7 2.87814 -0.00016 0.00000 -0.00061 -0.00064 2.87750 R8 2.12835 0.00001 0.00000 -0.00066 -0.00066 2.12769 R9 2.12057 0.00007 0.00000 0.00158 0.00158 2.12215 R10 2.81611 0.00026 0.00000 0.00269 0.00267 2.81877 R11 2.12755 0.00009 0.00000 0.00140 0.00140 2.12895 R12 2.12148 -0.00001 0.00000 -0.00096 -0.00096 2.12052 R13 2.63287 -0.00031 0.00000 -0.00052 -0.00050 2.63237 R14 2.08322 -0.00003 0.00000 -0.00007 -0.00007 2.08315 R15 4.09231 0.00009 0.00000 -0.03476 -0.03475 4.05756 R16 2.08006 -0.00004 0.00000 -0.00055 -0.00055 2.07951 R17 2.81593 -0.00068 0.00000 -0.00878 -0.00881 2.80712 R18 2.30696 -0.00067 0.00000 -0.00192 -0.00192 2.30505 R19 2.66328 -0.00075 0.00000 -0.00345 -0.00346 2.65982 R20 2.66366 -0.00116 0.00000 -0.00904 -0.00906 2.65460 R21 2.06561 -0.00011 0.00000 -0.00183 -0.00183 2.06378 R22 2.81455 -0.00066 0.00000 -0.00292 -0.00290 2.81165 R23 2.06529 -0.00014 0.00000 -0.00013 -0.00013 2.06516 R24 2.30708 -0.00081 0.00000 -0.00246 -0.00246 2.30463 R25 2.66385 -0.00080 0.00000 -0.00634 -0.00631 2.65753 A1 2.06232 -0.00012 0.00000 0.00214 0.00206 2.06438 A2 2.10717 0.00015 0.00000 -0.00037 -0.00033 2.10684 A3 2.10108 -0.00004 0.00000 -0.00218 -0.00213 2.09895 A4 2.08967 0.00005 0.00000 0.00853 0.00824 2.09791 A5 2.09410 0.00003 0.00000 0.00120 0.00110 2.09520 A6 1.68960 -0.00008 0.00000 -0.00410 -0.00397 1.68563 A7 2.02916 -0.00004 0.00000 0.00160 0.00151 2.03067 A8 1.66218 -0.00007 0.00000 -0.01979 -0.01985 1.64233 A9 1.71107 0.00005 0.00000 -0.00487 -0.00485 1.70621 A10 1.98227 -0.00014 0.00000 -0.00172 -0.00226 1.98001 A11 1.87318 0.00008 0.00000 0.00610 0.00627 1.87946 A12 1.92264 0.00003 0.00000 -0.00240 -0.00225 1.92039 A13 1.90336 0.00003 0.00000 0.00087 0.00104 1.90441 A14 1.91943 0.00001 0.00000 -0.00136 -0.00123 1.91821 A15 1.85817 -0.00001 0.00000 -0.00125 -0.00132 1.85685 A16 1.98145 0.00005 0.00000 0.00159 0.00101 1.98246 A17 1.90454 0.00001 0.00000 -0.00151 -0.00131 1.90322 A18 1.91854 -0.00006 0.00000 -0.00041 -0.00026 1.91828 A19 1.87775 -0.00002 0.00000 -0.00430 -0.00414 1.87360 A20 1.92035 0.00001 0.00000 0.00190 0.00210 1.92245 A21 1.85654 0.00002 0.00000 0.00269 0.00261 1.85915 A22 2.09558 0.00016 0.00000 -0.00639 -0.00667 2.08891 A23 2.02868 -0.00003 0.00000 0.00048 0.00055 2.02923 A24 1.65025 -0.00012 0.00000 0.01560 0.01553 1.66578 A25 2.09384 -0.00014 0.00000 -0.00181 -0.00184 2.09200 A26 1.68772 0.00004 0.00000 0.00666 0.00680 1.69452 A27 1.71149 0.00010 0.00000 -0.00206 -0.00206 1.70943 A28 2.06406 0.00001 0.00000 -0.00291 -0.00297 2.06109 A29 2.10004 -0.00002 0.00000 0.00141 0.00145 2.10149 A30 2.10630 0.00001 0.00000 0.00117 0.00120 2.10750 A31 2.35189 -0.00006 0.00000 0.00097 0.00099 2.35288 A32 1.90246 0.00022 0.00000 0.00163 0.00158 1.90404 A33 2.02881 -0.00016 0.00000 -0.00265 -0.00263 2.02618 A34 1.74265 -0.00004 0.00000 -0.00066 -0.00060 1.74205 A35 1.87980 0.00016 0.00000 -0.00581 -0.00588 1.87392 A36 1.54971 -0.00012 0.00000 -0.01110 -0.01107 1.53864 A37 1.86690 -0.00005 0.00000 0.00205 0.00205 1.86895 A38 2.10309 0.00005 0.00000 0.00507 0.00502 2.10811 A39 2.20118 0.00001 0.00000 0.00224 0.00210 2.20328 A40 1.87479 0.00008 0.00000 0.00802 0.00798 1.88277 A41 1.74522 0.00003 0.00000 0.00147 0.00150 1.74673 A42 1.54275 0.00005 0.00000 0.01462 0.01469 1.55744 A43 1.86810 -0.00003 0.00000 -0.00246 -0.00247 1.86563 A44 2.20312 -0.00002 0.00000 -0.00543 -0.00566 2.19745 A45 2.10502 -0.00004 0.00000 -0.00454 -0.00467 2.10035 A46 2.35240 -0.00003 0.00000 -0.00144 -0.00154 2.35085 A47 1.90219 0.00020 0.00000 0.00255 0.00250 1.90469 A48 2.02848 -0.00016 0.00000 -0.00077 -0.00088 2.02761 A49 1.88503 -0.00033 0.00000 -0.00362 -0.00361 1.88142 D1 0.59257 0.00001 0.00000 -0.01179 -0.01193 0.58064 D2 -2.95745 0.00011 0.00000 0.01999 0.01993 -2.93752 D3 -1.15311 0.00012 0.00000 0.01199 0.01201 -1.14111 D4 -2.71842 -0.00006 0.00000 -0.01470 -0.01480 -2.73321 D5 0.01475 0.00004 0.00000 0.01709 0.01706 0.03182 D6 1.81909 0.00006 0.00000 0.00908 0.00914 1.82823 D7 0.00383 -0.00001 0.00000 -0.00472 -0.00473 -0.00090 D8 2.97552 -0.00003 0.00000 -0.00679 -0.00675 2.96878 D9 -2.96898 0.00003 0.00000 -0.00200 -0.00206 -2.97104 D10 0.00271 0.00002 0.00000 -0.00408 -0.00407 -0.00137 D11 -0.58379 0.00007 0.00000 0.04949 0.04951 -0.53428 D12 1.52134 0.00008 0.00000 0.05374 0.05376 1.57509 D13 -2.74567 0.00013 0.00000 0.05441 0.05450 -2.69117 D14 2.95150 -0.00004 0.00000 0.01903 0.01895 2.97046 D15 -1.22656 -0.00003 0.00000 0.02327 0.02320 -1.20335 D16 0.78963 0.00002 0.00000 0.02394 0.02394 0.81357 D17 1.17754 -0.00005 0.00000 0.03457 0.03449 1.21203 D18 -3.00052 -0.00004 0.00000 0.03882 0.03874 -2.96178 D19 -0.98433 0.00001 0.00000 0.03948 0.03948 -0.94486 D20 -0.94442 -0.00003 0.00000 0.00001 0.00003 -0.94439 D21 1.00139 -0.00005 0.00000 0.00018 0.00020 1.00160 D22 -3.05220 -0.00006 0.00000 -0.00299 -0.00298 -3.05518 D23 -3.05325 -0.00005 0.00000 -0.00415 -0.00404 -3.05729 D24 -1.10744 -0.00008 0.00000 -0.00398 -0.00386 -1.11130 D25 1.12215 -0.00008 0.00000 -0.00715 -0.00704 1.11511 D26 1.17925 0.00000 0.00000 -0.00083 -0.00085 1.17841 D27 3.12506 -0.00003 0.00000 -0.00067 -0.00067 3.12439 D28 -0.92853 -0.00003 0.00000 -0.00384 -0.00385 -0.93239 D29 0.02713 -0.00003 0.00000 -0.06366 -0.06363 -0.03650 D30 2.12125 -0.00002 0.00000 -0.06914 -0.06916 2.05209 D31 -2.13220 -0.00003 0.00000 -0.06700 -0.06692 -2.19912 D32 -2.06090 -0.00007 0.00000 -0.07090 -0.07086 -2.13176 D33 0.03322 -0.00005 0.00000 -0.07638 -0.07638 -0.04317 D34 2.06296 -0.00006 0.00000 -0.07423 -0.07415 1.98881 D35 2.19075 -0.00009 0.00000 -0.06913 -0.06917 2.12158 D36 -1.99832 -0.00007 0.00000 -0.07461 -0.07469 -2.07301 D37 0.03143 -0.00008 0.00000 -0.07246 -0.07246 -0.04103 D38 0.54218 0.00011 0.00000 0.05039 0.05042 0.59260 D39 -2.97908 0.00005 0.00000 0.02853 0.02859 -2.95050 D40 -1.21094 0.00010 0.00000 0.03438 0.03445 -1.17649 D41 -1.56707 0.00008 0.00000 0.05428 0.05431 -1.51276 D42 1.19485 0.00003 0.00000 0.03242 0.03248 1.22733 D43 2.96299 0.00007 0.00000 0.03827 0.03834 3.00134 D44 2.70053 0.00006 0.00000 0.05247 0.05242 2.75295 D45 -0.82074 0.00001 0.00000 0.03062 0.03059 -0.79015 D46 0.94740 0.00006 0.00000 0.03646 0.03645 0.98386 D47 -0.58457 -0.00002 0.00000 -0.01296 -0.01282 -0.59739 D48 2.72756 0.00000 0.00000 -0.01090 -0.01082 2.71674 D49 2.95087 0.00001 0.00000 0.00926 0.00934 2.96021 D50 -0.02019 0.00003 0.00000 0.01132 0.01134 -0.00885 D51 1.14726 -0.00010 0.00000 0.00803 0.00804 1.15530 D52 -1.82379 -0.00008 0.00000 0.01009 0.01004 -1.81375 D53 1.10536 0.00003 0.00000 -0.00137 -0.00148 1.10387 D54 3.05197 0.00004 0.00000 -0.00095 -0.00104 3.05092 D55 -1.12259 0.00002 0.00000 -0.00271 -0.00283 -1.12542 D56 -1.00694 -0.00011 0.00000 0.00117 0.00115 -1.00579 D57 0.93968 -0.00010 0.00000 0.00159 0.00159 0.94126 D58 3.04831 -0.00013 0.00000 -0.00017 -0.00020 3.04810 D59 -3.12999 0.00000 0.00000 0.00191 0.00189 -3.12810 D60 -1.18338 0.00001 0.00000 0.00233 0.00233 -1.18105 D61 0.92525 -0.00002 0.00000 0.00057 0.00054 0.92580 D62 -1.20350 0.00009 0.00000 0.00079 0.00076 -1.20274 D63 3.12380 -0.00005 0.00000 0.00675 0.00677 3.13057 D64 0.44476 -0.00006 0.00000 -0.01160 -0.01160 0.43315 D65 1.94573 0.00020 0.00000 0.00835 0.00832 1.95405 D66 -0.01016 0.00006 0.00000 0.01431 0.01433 0.00418 D67 -2.68920 0.00006 0.00000 -0.00404 -0.00404 -2.69324 D68 0.01344 0.00000 0.00000 -0.01214 -0.01213 0.00131 D69 -3.12210 0.00009 0.00000 -0.00616 -0.00617 -3.12828 D70 0.00425 -0.00004 0.00000 -0.00431 -0.00432 -0.00007 D71 -1.85696 -0.00010 0.00000 -0.00825 -0.00828 -1.86524 D72 1.76968 0.00009 0.00000 0.01901 0.01892 1.78861 D73 1.86411 -0.00004 0.00000 -0.00658 -0.00656 1.85756 D74 0.00291 -0.00010 0.00000 -0.01052 -0.01052 -0.00761 D75 -2.65364 0.00008 0.00000 0.01674 0.01668 -2.63695 D76 -1.77356 -0.00002 0.00000 0.01406 0.01411 -1.75944 D77 2.64842 -0.00008 0.00000 0.01012 0.01016 2.65858 D78 -0.00812 0.00011 0.00000 0.03739 0.03736 0.02924 D79 1.21235 -0.00016 0.00000 -0.03168 -0.03165 1.18069 D80 -1.94658 0.00001 0.00000 -0.00509 -0.00507 -1.95166 D81 -3.11901 -0.00006 0.00000 -0.02310 -0.02311 3.14106 D82 0.00524 0.00011 0.00000 0.00349 0.00347 0.00871 D83 -0.42968 -0.00023 0.00000 -0.04886 -0.04887 -0.47855 D84 2.69458 -0.00006 0.00000 -0.02228 -0.02229 2.67229 D85 -0.01162 -0.00006 0.00000 0.00556 0.00555 -0.00607 D86 3.11625 0.00007 0.00000 0.02658 0.02659 -3.14034 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.115301 0.001800 NO RMS Displacement 0.020133 0.001200 NO Predicted change in Energy=-7.720455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911701 -0.695079 -1.429353 2 6 0 -1.336139 -1.358499 -0.278188 3 6 0 -2.395967 -0.761452 0.583848 4 6 0 -2.402381 0.761175 0.569245 5 6 0 -1.317240 1.354640 -0.264561 6 6 0 -0.901339 0.701336 -1.422422 7 1 0 -0.443333 -1.249247 -2.257296 8 1 0 -1.177234 -2.444702 -0.176772 9 1 0 -3.390385 -1.137905 0.213552 10 1 0 -3.383819 1.120678 0.148839 11 1 0 -1.161338 2.441008 -0.161167 12 1 0 -0.424496 1.258856 -2.242630 13 1 0 -2.341889 1.153636 1.618764 14 1 0 -2.289019 -1.133249 1.638096 15 6 0 1.452849 -1.137745 0.181577 16 6 0 0.294354 -0.702313 1.003094 17 6 0 0.290926 0.702434 0.999860 18 6 0 1.456586 1.135749 0.183035 19 1 0 -0.108921 -1.347091 1.786881 20 1 0 -0.094329 1.344215 1.796095 21 8 0 1.923621 -2.217004 -0.136914 22 8 0 1.919835 2.214914 -0.145782 23 8 0 2.130525 -0.001052 -0.297782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394796 0.000000 3 C 2.502085 1.490908 0.000000 4 C 2.887419 2.519530 1.522710 0.000000 5 C 2.392185 2.713239 2.522161 1.491631 0.000000 6 C 1.396471 2.396089 2.898065 2.494683 1.392990 7 H 1.100891 2.173915 3.481785 3.983591 3.393366 8 H 2.168097 1.102439 2.212958 3.512146 3.802934 9 H 3.006511 2.123770 1.125924 2.170063 3.277088 10 H 3.449497 3.243712 2.169677 1.126590 2.120469 11 H 3.391998 3.805326 3.512137 2.212584 1.102357 12 H 2.171785 3.397156 3.994662 3.473666 2.172308 13 H 3.841119 3.304661 2.177507 1.122130 2.153421 14 H 3.390906 2.151944 1.122991 2.178103 3.279337 15 C 2.895194 2.835237 3.888034 4.314972 3.752921 16 C 2.715036 2.175034 2.723434 3.098774 2.904349 17 C 3.049660 2.920307 3.087948 2.728146 2.147168 18 C 3.400075 3.772706 4.313026 3.896292 2.818220 19 H 3.378422 2.402229 2.649687 3.344754 3.601083 20 H 3.902605 3.626211 3.346777 2.678097 2.396231 21 O 3.467809 3.373873 4.614864 5.299292 4.824532 22 O 4.258310 4.836133 5.293134 4.615861 3.351542 23 O 3.319226 3.723010 4.673822 4.677602 3.704873 6 7 8 9 10 6 C 0.000000 7 H 2.170613 0.000000 8 H 3.394896 2.509243 0.000000 9 H 3.500653 3.847415 2.599637 0.000000 10 H 2.967729 4.478000 4.205588 2.259520 0.000000 11 H 2.164445 4.304332 4.885761 4.232929 2.603612 12 H 1.100431 2.508216 4.307055 4.535835 3.807336 13 H 3.395375 4.939858 4.186694 2.885330 1.802050 14 H 3.828594 4.312087 2.499944 1.800654 2.914903 15 C 3.390758 3.091285 2.958697 4.843340 5.338062 16 C 3.046809 3.387250 2.567795 3.793471 4.193091 17 C 2.699805 3.867462 3.666663 4.190130 3.795118 18 C 2.885484 3.905524 4.459383 5.353837 4.840550 19 H 3.888908 4.059159 2.490376 3.645152 4.415657 20 H 3.379854 4.824710 4.406901 4.419203 3.685671 21 O 4.260239 3.321903 3.109459 5.433778 6.276200 22 O 3.446702 4.695047 5.595070 6.290386 5.423366 23 O 3.309133 3.467337 4.114284 5.659890 5.644975 11 12 13 14 15 11 H 0.000000 12 H 2.504577 0.000000 13 H 2.493829 4.312520 0.000000 14 H 4.157442 4.925307 2.287578 0.000000 15 C 4.445102 3.891645 4.660040 4.015352 0.000000 16 C 3.654452 3.859748 3.282282 2.694949 1.485463 17 C 2.545525 3.366775 2.741959 3.230046 2.325062 18 C 2.945455 3.072047 4.060794 4.614663 2.273498 19 H 4.387730 4.809107 3.356791 2.195608 2.249434 20 H 2.484420 4.053097 2.262585 3.313526 3.340742 21 O 5.587006 4.693537 5.712984 4.698034 1.219779 22 O 3.089496 3.287356 4.733098 5.666292 3.400818 23 O 4.101059 3.449338 5.000894 4.955993 1.407516 16 17 18 19 20 16 C 0.000000 17 C 1.404756 0.000000 18 C 2.324168 1.487860 0.000000 19 H 1.092104 2.231555 3.344792 0.000000 20 H 2.228947 1.092838 2.247390 2.691362 0.000000 21 O 2.499683 3.532855 3.400212 2.930693 4.526690 22 O 3.531617 2.500686 1.219556 4.531988 2.930164 23 O 2.357026 2.358578 1.406306 3.342568 3.338269 21 22 23 21 O 0.000000 22 O 4.431928 0.000000 23 O 2.231396 2.231143 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 -0.848558 0.691797 1.442524 2 6 0 -1.310698 1.356634 0.306799 3 6 0 -2.397379 0.759940 -0.521385 4 6 0 -2.401938 -0.762713 -0.509039 5 6 0 -1.289796 -1.356461 0.288185 6 6 0 -0.837163 -0.704595 1.433007 7 1 0 -0.354093 1.245101 2.255740 8 1 0 -1.156148 2.443147 0.202038 9 1 0 -3.379609 1.134854 -0.118434 10 1 0 -3.368903 -1.123821 -0.057615 11 1 0 -1.136346 -2.442514 0.178037 12 1 0 -0.333471 -1.262957 2.236422 13 1 0 -2.375152 -1.153453 -1.560601 14 1 0 -2.325007 1.133509 -1.577944 15 6 0 1.462114 1.139278 -0.243506 16 6 0 0.277986 0.704040 -1.027732 17 6 0 0.275936 -0.700714 -1.026656 18 6 0 1.467860 -1.134207 -0.248755 19 1 0 -0.151074 1.349673 -1.796989 20 1 0 -0.134352 -1.341600 -1.811018 21 8 0 1.941988 2.218480 0.061296 22 8 0 1.942503 -2.213447 0.063126 23 8 0 2.156005 0.002475 0.211793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598531 0.8602004 0.6530186 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9391567062 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000611 -0.000049 -0.000115 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) = -0.513703590548E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633603 -0.002063937 0.001796567 2 6 0.001116687 0.001450443 -0.000927504 3 6 0.000455265 -0.000236282 -0.000597330 4 6 0.000099980 0.000455960 -0.000250052 5 6 -0.001291970 0.000868679 0.000873656 6 6 0.000229776 -0.000424752 -0.000450934 7 1 -0.000212579 -0.000091821 0.000187340 8 1 -0.000356117 0.000186425 -0.000333117 9 1 0.000115119 -0.000029221 -0.000185627 10 1 0.000236263 -0.000002552 0.000192658 11 1 -0.000055836 0.000159077 0.000134907 12 1 -0.000005231 0.000029482 -0.000177169 13 1 0.000155389 0.000084779 0.000009680 14 1 -0.000219735 -0.000061393 -0.000262662 15 6 0.001148490 -0.001934015 0.000344062 16 6 -0.002742215 -0.003850104 0.000271905 17 6 -0.000733881 0.003545065 0.002312393 18 6 -0.000662648 0.001714275 -0.001681982 19 1 0.000262698 -0.000493839 0.000448084 20 1 -0.000637008 0.000475861 0.000155717 21 8 0.000747254 -0.002457227 -0.000701781 22 8 0.001442330 0.002833386 -0.000052729 23 8 0.001541572 -0.000158289 -0.001106083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850104 RMS 0.001152238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004855282 RMS 0.000781828 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07739 -0.00081 0.00679 0.00869 0.01090 Eigenvalues --- 0.01298 0.01715 0.01994 0.02071 0.02283 Eigenvalues --- 0.02621 0.02953 0.03160 0.03593 0.03726 Eigenvalues --- 0.04052 0.04738 0.05092 0.05197 0.05462 Eigenvalues --- 0.06949 0.07021 0.07384 0.07415 0.08196 Eigenvalues --- 0.08540 0.08622 0.08672 0.09846 0.10808 Eigenvalues --- 0.11368 0.12942 0.13026 0.14900 0.15578 Eigenvalues --- 0.15747 0.20125 0.21991 0.25001 0.25009 Eigenvalues --- 0.26952 0.29641 0.31141 0.31163 0.31257 Eigenvalues --- 0.31391 0.31463 0.31570 0.32467 0.33360 Eigenvalues --- 0.33387 0.33515 0.33839 0.33878 0.33909 Eigenvalues --- 0.33917 0.35225 0.42267 0.43438 0.46197 Eigenvalues --- 0.61832 0.94905 0.95298 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.56828 0.55805 0.14921 -0.14043 -0.13882 D67 D84 D4 D1 D48 1 -0.13233 0.12504 -0.11947 -0.11889 0.11637 RFO step: Lambda0=2.346110362D-06 Lambda=-9.27945199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05862037 RMS(Int)= 0.00240225 Iteration 2 RMS(Cart)= 0.00283082 RMS(Int)= 0.00058118 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00058118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 -0.00235 0.00000 -0.02360 -0.02342 2.61236 R2 2.63895 0.00096 0.00000 0.00640 0.00656 2.64550 R3 2.08038 -0.00019 0.00000 -0.00176 -0.00176 2.07862 R4 2.81741 -0.00040 0.00000 -0.00288 -0.00292 2.81449 R5 2.08331 -0.00027 0.00000 -0.00156 -0.00156 2.08175 R6 4.11022 -0.00016 0.00000 0.02975 0.02976 4.13997 R7 2.87750 0.00063 0.00000 -0.00108 -0.00103 2.87647 R8 2.12769 -0.00003 0.00000 -0.00196 -0.00196 2.12573 R9 2.12215 -0.00025 0.00000 -0.00082 -0.00082 2.12132 R10 2.81877 -0.00067 0.00000 -0.00668 -0.00659 2.81218 R11 2.12895 -0.00028 0.00000 -0.00004 -0.00004 2.12890 R12 2.12052 0.00005 0.00000 -0.00253 -0.00253 2.11798 R13 2.63237 0.00111 0.00000 0.00427 0.00424 2.63661 R14 2.08315 0.00016 0.00000 0.00128 0.00128 2.08444 R15 4.05756 0.00007 0.00000 -0.01764 -0.01777 4.03979 R16 2.07951 0.00014 0.00000 -0.00048 -0.00048 2.07904 R17 2.80712 0.00289 0.00000 0.01996 0.01988 2.82700 R18 2.30505 0.00265 0.00000 0.00674 0.00674 2.31179 R19 2.65982 0.00304 0.00000 0.01901 0.01924 2.67906 R20 2.65460 0.00486 0.00000 0.03519 0.03471 2.68931 R21 2.06378 0.00052 0.00000 0.00266 0.00266 2.06644 R22 2.81165 0.00290 0.00000 0.02409 0.02400 2.83565 R23 2.06516 0.00062 0.00000 0.00488 0.00488 2.07004 R24 2.30463 0.00307 0.00000 0.00766 0.00766 2.31229 R25 2.65753 0.00325 0.00000 0.01741 0.01763 2.67516 A1 2.06438 0.00042 0.00000 0.00257 0.00195 2.06633 A2 2.10684 -0.00042 0.00000 0.00452 0.00479 2.11163 A3 2.09895 0.00005 0.00000 -0.00869 -0.00838 2.09057 A4 2.09791 -0.00022 0.00000 0.01239 0.01131 2.10923 A5 2.09520 -0.00010 0.00000 -0.00417 -0.00439 2.09081 A6 1.68563 0.00035 0.00000 0.00256 0.00299 1.68862 A7 2.03067 0.00018 0.00000 -0.01509 -0.01394 2.01673 A8 1.64233 0.00020 0.00000 -0.02343 -0.02377 1.61855 A9 1.70621 -0.00019 0.00000 0.03977 0.03974 1.74595 A10 1.98001 0.00055 0.00000 0.00345 -0.00009 1.97992 A11 1.87946 -0.00028 0.00000 0.00471 0.00572 1.88518 A12 1.92039 -0.00017 0.00000 -0.00493 -0.00380 1.91659 A13 1.90441 -0.00018 0.00000 0.00110 0.00210 1.90651 A14 1.91821 -0.00003 0.00000 0.00077 0.00185 1.92005 A15 1.85685 0.00007 0.00000 -0.00555 -0.00607 1.85077 A16 1.98246 -0.00012 0.00000 -0.00451 -0.00793 1.97454 A17 1.90322 -0.00010 0.00000 -0.00447 -0.00385 1.89937 A18 1.91828 0.00028 0.00000 0.01007 0.01124 1.92952 A19 1.87360 0.00001 0.00000 -0.01524 -0.01434 1.85926 A20 1.92245 -0.00005 0.00000 0.00692 0.00798 1.93043 A21 1.85915 -0.00002 0.00000 0.00723 0.00677 1.86592 A22 2.08891 -0.00061 0.00000 -0.02256 -0.02387 2.06504 A23 2.02923 0.00013 0.00000 -0.00803 -0.00786 2.02138 A24 1.66578 0.00040 0.00000 0.03564 0.03529 1.70106 A25 2.09200 0.00048 0.00000 0.01066 0.01038 2.10238 A26 1.69452 -0.00018 0.00000 0.00388 0.00462 1.69914 A27 1.70943 -0.00023 0.00000 0.00991 0.00996 1.71939 A28 2.06109 0.00000 0.00000 -0.00154 -0.00237 2.05872 A29 2.10149 -0.00004 0.00000 -0.01009 -0.00969 2.09180 A30 2.10750 0.00007 0.00000 0.01315 0.01354 2.12104 A31 2.35288 0.00015 0.00000 0.00198 0.00210 2.35498 A32 1.90404 -0.00087 0.00000 -0.00898 -0.00939 1.89466 A33 2.02618 0.00072 0.00000 0.00676 0.00687 2.03305 A34 1.74205 0.00025 0.00000 0.00886 0.00902 1.75107 A35 1.87392 -0.00045 0.00000 -0.01915 -0.01950 1.85442 A36 1.53864 0.00033 0.00000 -0.02006 -0.01954 1.51910 A37 1.86895 0.00022 0.00000 0.00247 0.00263 1.87158 A38 2.10811 -0.00027 0.00000 -0.01180 -0.01188 2.09623 A39 2.20328 -0.00003 0.00000 0.02434 0.02371 2.22699 A40 1.88277 -0.00044 0.00000 0.00911 0.00841 1.89118 A41 1.74673 0.00021 0.00000 -0.02871 -0.02826 1.71846 A42 1.55744 -0.00005 0.00000 -0.01086 -0.01087 1.54657 A43 1.86563 0.00007 0.00000 -0.00046 -0.00038 1.86526 A44 2.19745 0.00012 0.00000 0.01599 0.01579 2.21324 A45 2.10035 -0.00003 0.00000 -0.00067 -0.00097 2.09939 A46 2.35085 0.00013 0.00000 -0.00012 -0.00001 2.35085 A47 1.90469 -0.00083 0.00000 -0.00866 -0.00910 1.89559 A48 2.02761 0.00070 0.00000 0.00895 0.00906 2.03666 A49 1.88142 0.00142 0.00000 0.01542 0.01531 1.89672 D1 0.58064 -0.00007 0.00000 -0.00958 -0.00997 0.57066 D2 -2.93752 -0.00044 0.00000 -0.03370 -0.03382 -2.97134 D3 -1.14111 -0.00047 0.00000 0.01386 0.01393 -1.12717 D4 -2.73321 0.00023 0.00000 -0.02096 -0.02127 -2.75448 D5 0.03182 -0.00014 0.00000 -0.04509 -0.04512 -0.01330 D6 1.82823 -0.00017 0.00000 0.00247 0.00264 1.83087 D7 -0.00090 0.00000 0.00000 -0.03429 -0.03418 -0.03508 D8 2.96878 0.00019 0.00000 -0.02307 -0.02299 2.94579 D9 -2.97104 -0.00025 0.00000 -0.02431 -0.02436 -2.99540 D10 -0.00137 -0.00006 0.00000 -0.01308 -0.01316 -0.01453 D11 -0.53428 -0.00017 0.00000 0.10786 0.10791 -0.42637 D12 1.57509 -0.00025 0.00000 0.11469 0.11450 1.68959 D13 -2.69117 -0.00041 0.00000 0.10811 0.10845 -2.58272 D14 2.97046 0.00024 0.00000 0.12912 0.12909 3.09955 D15 -1.20335 0.00017 0.00000 0.13595 0.13569 -1.06767 D16 0.81357 0.00001 0.00000 0.12937 0.12963 0.94320 D17 1.21203 0.00032 0.00000 0.09889 0.09879 1.31082 D18 -2.96178 0.00025 0.00000 0.10572 0.10538 -2.85640 D19 -0.94486 0.00008 0.00000 0.09915 0.09933 -0.84553 D20 -0.94439 -0.00003 0.00000 0.03556 0.03545 -0.90894 D21 1.00160 0.00017 0.00000 0.03593 0.03583 1.03743 D22 -3.05518 0.00017 0.00000 0.05064 0.05057 -3.00461 D23 -3.05729 0.00010 0.00000 0.02672 0.02764 -3.02965 D24 -1.11130 0.00030 0.00000 0.02708 0.02802 -1.08328 D25 1.11511 0.00030 0.00000 0.04179 0.04276 1.15786 D26 1.17841 -0.00010 0.00000 0.04057 0.04097 1.21938 D27 3.12439 0.00010 0.00000 0.04093 0.04136 -3.11744 D28 -0.93239 0.00010 0.00000 0.05564 0.05609 -0.87629 D29 -0.03650 0.00004 0.00000 -0.15375 -0.15374 -0.19024 D30 2.05209 -0.00010 0.00000 -0.17911 -0.17942 1.87267 D31 -2.19912 -0.00003 0.00000 -0.16729 -0.16708 -2.36620 D32 -2.13176 0.00015 0.00000 -0.16274 -0.16243 -2.29419 D33 -0.04317 0.00001 0.00000 -0.18810 -0.18811 -0.23128 D34 1.98881 0.00009 0.00000 -0.17628 -0.17578 1.81304 D35 2.12158 0.00020 0.00000 -0.15713 -0.15737 1.96422 D36 -2.07301 0.00006 0.00000 -0.18249 -0.18305 -2.25606 D37 -0.04103 0.00013 0.00000 -0.17066 -0.17071 -0.21174 D38 0.59260 -0.00039 0.00000 0.11605 0.11549 0.70809 D39 -2.95050 -0.00026 0.00000 0.06658 0.06672 -2.88377 D40 -1.17649 -0.00028 0.00000 0.09488 0.09482 -1.08167 D41 -1.51276 -0.00019 0.00000 0.13501 0.13475 -1.37801 D42 1.22733 -0.00006 0.00000 0.08555 0.08598 1.31331 D43 3.00134 -0.00008 0.00000 0.11384 0.11408 3.11541 D44 2.75295 -0.00014 0.00000 0.13131 0.13061 2.88356 D45 -0.79015 -0.00001 0.00000 0.08184 0.08184 -0.70830 D46 0.98386 -0.00004 0.00000 0.11013 0.10994 1.09380 D47 -0.59739 0.00012 0.00000 -0.01768 -0.01725 -0.61464 D48 2.71674 -0.00007 0.00000 -0.02655 -0.02623 2.69051 D49 2.96021 0.00008 0.00000 0.03825 0.03854 2.99875 D50 -0.00885 -0.00011 0.00000 0.02938 0.02957 0.02072 D51 1.15530 0.00034 0.00000 0.02129 0.02094 1.17625 D52 -1.81375 0.00015 0.00000 0.01242 0.01197 -1.80179 D53 1.10387 -0.00019 0.00000 0.02167 0.02064 1.12452 D54 3.05092 -0.00017 0.00000 0.01210 0.01106 3.06198 D55 -1.12542 -0.00019 0.00000 0.00666 0.00603 -1.11939 D56 -1.00579 0.00039 0.00000 0.03688 0.03673 -0.96906 D57 0.94126 0.00041 0.00000 0.02730 0.02714 0.96840 D58 3.04810 0.00039 0.00000 0.02187 0.02211 3.07022 D59 -3.12810 -0.00001 0.00000 0.02260 0.02241 -3.10568 D60 -1.18105 0.00000 0.00000 0.01302 0.01282 -1.16822 D61 0.92580 -0.00002 0.00000 0.00759 0.00780 0.93359 D62 -1.20274 -0.00024 0.00000 -0.05100 -0.05128 -1.25402 D63 3.13057 0.00009 0.00000 -0.03442 -0.03441 3.09616 D64 0.43315 0.00024 0.00000 -0.07185 -0.07140 0.36175 D65 1.95405 -0.00051 0.00000 -0.02987 -0.03002 1.92403 D66 0.00418 -0.00018 0.00000 -0.01328 -0.01316 -0.00898 D67 -2.69324 -0.00003 0.00000 -0.05071 -0.05015 -2.74339 D68 0.00131 -0.00002 0.00000 0.03096 0.03107 0.03238 D69 -3.12828 -0.00023 0.00000 0.04767 0.04789 -3.08038 D70 -0.00007 0.00019 0.00000 -0.04082 -0.04066 -0.04073 D71 -1.86524 0.00011 0.00000 -0.01196 -0.01203 -1.87727 D72 1.78861 -0.00018 0.00000 -0.04000 -0.04039 1.74822 D73 1.85756 0.00037 0.00000 -0.03771 -0.03749 1.82007 D74 -0.00761 0.00030 0.00000 -0.00885 -0.00886 -0.01647 D75 -2.63695 0.00001 0.00000 -0.03689 -0.03721 -2.67417 D76 -1.75944 0.00014 0.00000 -0.01002 -0.00924 -1.76868 D77 2.65858 0.00006 0.00000 0.01883 0.01939 2.67796 D78 0.02924 -0.00023 0.00000 -0.00920 -0.00897 0.02027 D79 1.18069 0.00053 0.00000 0.05424 0.05446 1.23515 D80 -1.95166 0.00005 0.00000 0.02993 0.03014 -1.92152 D81 3.14106 0.00015 0.00000 0.05252 0.05234 -3.08979 D82 0.00871 -0.00033 0.00000 0.02821 0.02801 0.03672 D83 -0.47855 0.00047 0.00000 0.08455 0.08436 -0.39418 D84 2.67229 -0.00001 0.00000 0.06024 0.06004 2.73233 D85 -0.00607 0.00021 0.00000 -0.03650 -0.03659 -0.04266 D86 -3.14034 -0.00017 0.00000 -0.05572 -0.05591 3.08693 Item Value Threshold Converged? Maximum Force 0.004855 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.303547 0.001800 NO RMS Displacement 0.058579 0.001200 NO Predicted change in Energy=-5.984777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937247 -0.700951 -1.421955 2 6 0 -1.357585 -1.355190 -0.279013 3 6 0 -2.369693 -0.740540 0.624340 4 6 0 -2.424281 0.777625 0.528529 5 6 0 -1.292859 1.355578 -0.246339 6 6 0 -0.880132 0.697726 -1.405464 7 1 0 -0.492972 -1.256018 -2.261257 8 1 0 -1.259756 -2.450135 -0.207734 9 1 0 -3.376841 -1.165102 0.358311 10 1 0 -3.367310 1.074108 -0.011792 11 1 0 -1.140693 2.442482 -0.136001 12 1 0 -0.379429 1.235048 -2.224594 13 1 0 -2.476678 1.234761 1.550512 14 1 0 -2.172149 -1.051671 1.684673 15 6 0 1.469143 -1.145921 0.143554 16 6 0 0.311495 -0.738772 0.999157 17 6 0 0.287522 0.683877 1.026941 18 6 0 1.449992 1.155194 0.203412 19 1 0 -0.083960 -1.427492 1.750852 20 1 0 -0.119434 1.318037 1.822033 21 8 0 1.968631 -2.213808 -0.183105 22 8 0 1.923405 2.249915 -0.069882 23 8 0 2.110002 0.024551 -0.335158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382400 0.000000 3 C 2.498157 1.489363 0.000000 4 C 2.863886 2.517710 1.522165 0.000000 5 C 2.395379 2.711738 2.512243 1.488143 0.000000 6 C 1.399940 2.389837 2.899570 2.476108 1.395236 7 H 1.099958 2.164875 3.480584 3.955827 3.394134 8 H 2.153600 1.101615 2.201596 3.509507 3.806053 9 H 3.055552 2.125961 1.124887 2.170376 3.326020 10 H 3.323342 3.164158 2.166299 1.126567 2.106558 11 H 3.402387 3.806548 3.495739 2.204756 1.103036 12 H 2.168751 3.383993 3.997564 3.459818 2.182286 13 H 3.866832 3.362645 2.184275 1.120789 2.155156 14 H 3.361417 2.147487 1.122556 2.178661 3.208864 15 C 2.905087 2.865789 3.890006 4.359700 3.746754 16 C 2.724439 2.190780 2.707260 3.163135 2.917450 17 C 3.068371 2.927403 3.041684 2.758819 2.137763 18 C 3.433075 3.797006 4.284972 3.906182 2.786693 19 H 3.364918 2.397437 2.639225 3.440017 3.632587 20 H 3.907504 3.618502 3.276564 2.697687 2.378339 21 O 3.502516 3.436588 4.652261 5.362161 4.835476 22 O 4.326551 4.879080 5.277827 4.629051 3.342952 23 O 3.315601 3.732425 4.644746 4.676836 3.654994 6 7 8 9 10 6 C 0.000000 7 H 2.167808 0.000000 8 H 3.389351 2.496163 0.000000 9 H 3.579747 3.897063 2.540427 0.000000 10 H 2.875768 4.330289 4.111019 2.269610 0.000000 11 H 2.173384 4.314528 4.894591 4.273097 2.616428 12 H 1.100178 2.493922 4.292234 4.627806 3.721535 13 H 3.402229 4.966755 4.260375 2.826832 1.805499 14 H 3.778709 4.293222 2.523761 1.795379 2.970748 15 C 3.364161 3.105661 3.044875 4.850778 5.323902 16 C 3.043961 3.397794 2.618049 3.767793 4.223998 17 C 2.698185 3.896744 3.706822 4.158527 3.819561 18 C 2.868315 3.957732 4.528816 5.357806 4.822788 19 H 3.887515 4.036547 2.502870 3.584841 4.488352 20 H 3.373452 4.841337 4.429380 4.349616 3.737795 21 O 4.252839 3.360888 3.237118 5.474211 6.269929 22 O 3.471727 4.788796 5.678203 6.319676 5.420107 23 O 3.246478 3.482124 4.182771 5.656997 5.586330 11 12 13 14 15 11 H 0.000000 12 H 2.529750 0.000000 13 H 2.467341 4.318550 0.000000 14 H 4.072820 4.870862 2.310522 0.000000 15 C 4.445900 3.833321 4.818369 3.955115 0.000000 16 C 3.676658 3.842644 3.460164 2.595443 1.495986 17 C 2.546552 3.364683 2.866775 3.081350 2.350481 18 C 2.912724 3.041113 4.152077 4.492693 2.301973 19 H 4.433238 4.793808 3.585084 2.122770 2.252736 20 H 2.478154 4.055819 2.374291 3.138155 3.378159 21 O 5.599209 4.644962 5.887175 4.688839 1.223347 22 O 3.070855 3.312972 4.797598 5.545493 3.432726 23 O 4.056238 3.351498 5.104703 4.855387 1.417699 16 17 18 19 20 16 C 0.000000 17 C 1.423122 0.000000 18 C 2.348722 1.500559 0.000000 19 H 1.093511 2.262725 3.379031 0.000000 20 H 2.256832 1.095419 2.260432 2.746680 0.000000 21 O 2.513875 3.561869 3.430533 2.927732 4.566675 22 O 3.559965 2.516269 1.223610 4.568141 2.936142 23 O 2.365943 2.368851 1.415636 3.357579 3.361096 21 22 23 21 O 0.000000 22 O 4.465388 0.000000 23 O 2.247967 2.248874 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 -0.873934 0.737288 1.422505 2 6 0 -1.331291 1.368044 0.280576 3 6 0 -2.374451 0.736897 -0.574803 4 6 0 -2.428705 -0.778722 -0.444644 5 6 0 -1.272926 -1.342965 0.303937 6 6 0 -0.820102 -0.661568 1.434128 7 1 0 -0.400556 1.309000 2.234272 8 1 0 -1.233808 2.460951 0.182559 9 1 0 -3.371241 1.169718 -0.284206 10 1 0 -3.353558 -1.061082 0.133346 11 1 0 -1.126661 -2.432380 0.211897 12 1 0 -0.293114 -1.182573 2.247288 13 1 0 -2.516396 -1.257471 -1.454237 14 1 0 -2.212155 1.024754 -1.647617 15 6 0 1.479182 1.142296 -0.232289 16 6 0 0.292574 0.720010 -1.039513 17 6 0 0.264936 -0.702840 -1.035932 18 6 0 1.453590 -1.159514 -0.242062 19 1 0 -0.126662 1.393539 -1.792085 20 1 0 -0.169807 -1.352780 -1.803082 21 8 0 1.991452 2.215599 0.054377 22 8 0 1.933834 -2.249389 0.038580 23 8 0 2.133553 -0.019363 0.249598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497107 0.8577304 0.6485248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1024848712 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006322 0.000312 0.002730 Ang= 0.79 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) = -0.496466056139E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004701336 0.006600908 -0.006308031 2 6 -0.004457631 -0.005316856 0.005947689 3 6 -0.001596576 0.000602158 0.002032368 4 6 -0.001028813 -0.001624636 0.001157096 5 6 -0.000168708 0.002053680 -0.004821469 6 6 0.000327409 -0.000438113 -0.000192639 7 1 0.000013903 -0.000743657 -0.000692095 8 1 0.001678811 -0.000817007 0.001177886 9 1 -0.000512444 0.000194682 -0.000769037 10 1 -0.000976881 0.000376902 0.001038638 11 1 0.001587575 -0.000484795 -0.000354466 12 1 -0.000035458 0.000947890 0.000552077 13 1 0.000477235 -0.000775402 0.000484248 14 1 -0.000717377 0.000048563 0.000672034 15 6 -0.000277398 0.008057767 0.003311374 16 6 0.004442470 0.013548445 -0.006397291 17 6 0.006717840 -0.013714028 -0.004539881 18 6 -0.001693114 -0.007709248 0.001521753 19 1 0.001522419 0.002467702 0.000324051 20 1 0.001003942 -0.002765437 -0.000579312 21 8 -0.003741737 0.008480071 0.001013589 22 8 -0.003333373 -0.009090750 0.001264789 23 8 -0.003933430 0.000101159 0.004156630 ------------------------------------------------------------------- Cartesian Forces: Max 0.013714028 RMS 0.004020156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018297340 RMS 0.002786694 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07738 -0.00245 0.00676 0.00891 0.01105 Eigenvalues --- 0.01332 0.01775 0.01993 0.02073 0.02296 Eigenvalues --- 0.02657 0.02918 0.03170 0.03599 0.03718 Eigenvalues --- 0.04110 0.04748 0.05098 0.05208 0.05506 Eigenvalues --- 0.06962 0.07015 0.07350 0.07380 0.08170 Eigenvalues --- 0.08560 0.08626 0.08645 0.09874 0.10721 Eigenvalues --- 0.11338 0.12864 0.13067 0.14890 0.15579 Eigenvalues --- 0.15744 0.20042 0.22000 0.24989 0.25009 Eigenvalues --- 0.26967 0.29547 0.31159 0.31184 0.31371 Eigenvalues --- 0.31398 0.31606 0.31675 0.32417 0.33363 Eigenvalues --- 0.33391 0.33562 0.33840 0.33878 0.33908 Eigenvalues --- 0.33949 0.35350 0.42821 0.43479 0.46225 Eigenvalues --- 0.61826 0.94905 0.95463 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.56828 0.55886 0.15194 -0.14230 -0.13892 D67 D84 D4 D1 D11 1 -0.13244 0.12714 -0.12149 -0.12017 0.11370 RFO step: Lambda0=4.643124430D-05 Lambda=-4.23218206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06492350 RMS(Int)= 0.00277037 Iteration 2 RMS(Cart)= 0.00331012 RMS(Int)= 0.00061133 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00061131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61236 0.00905 0.00000 0.04675 0.04657 2.65893 R2 2.64550 -0.00182 0.00000 -0.01271 -0.01281 2.63270 R3 2.07862 0.00091 0.00000 0.00454 0.00454 2.08316 R4 2.81449 0.00176 0.00000 0.01198 0.01214 2.82663 R5 2.08175 0.00104 0.00000 0.00463 0.00463 2.08639 R6 4.13997 0.00063 0.00000 -0.04233 -0.04237 4.09760 R7 2.87647 -0.00134 0.00000 -0.00450 -0.00413 2.87234 R8 2.12573 0.00057 0.00000 -0.00003 -0.00003 2.12570 R9 2.12132 0.00050 0.00000 0.00386 0.00386 2.12518 R10 2.81218 0.00389 0.00000 0.01171 0.01178 2.82396 R11 2.12890 0.00042 0.00000 0.00236 0.00236 2.13127 R12 2.11798 0.00010 0.00000 -0.00090 -0.00090 2.11709 R13 2.63661 -0.00122 0.00000 0.00029 0.00037 2.63699 R14 2.08444 -0.00029 0.00000 -0.00323 -0.00323 2.08121 R15 4.03979 0.00172 0.00000 0.02319 0.02308 4.06287 R16 2.07904 0.00004 0.00000 -0.00020 -0.00020 2.07884 R17 2.82700 -0.00927 0.00000 -0.04183 -0.04195 2.78506 R18 2.31179 -0.00920 0.00000 -0.01424 -0.01424 2.29755 R19 2.67906 -0.01101 0.00000 -0.03602 -0.03577 2.64329 R20 2.68931 -0.01830 0.00000 -0.07254 -0.07311 2.61620 R21 2.06644 -0.00188 0.00000 -0.00681 -0.00681 2.05963 R22 2.83565 -0.01001 0.00000 -0.04674 -0.04681 2.78884 R23 2.07004 -0.00239 0.00000 -0.01140 -0.01140 2.05864 R24 2.31229 -0.00971 0.00000 -0.01463 -0.01463 2.29765 R25 2.67516 -0.01133 0.00000 -0.03815 -0.03787 2.63729 A1 2.06633 -0.00127 0.00000 0.00123 0.00062 2.06696 A2 2.11163 0.00035 0.00000 -0.01439 -0.01411 2.09752 A3 2.09057 0.00083 0.00000 0.01356 0.01391 2.10447 A4 2.10923 0.00080 0.00000 0.01237 0.01126 2.12049 A5 2.09081 0.00003 0.00000 -0.00188 -0.00231 2.08850 A6 1.68862 -0.00175 0.00000 -0.00877 -0.00811 1.68052 A7 2.01673 -0.00037 0.00000 0.00686 0.00730 2.02402 A8 1.61855 0.00004 0.00000 -0.01871 -0.01966 1.59889 A9 1.74595 0.00063 0.00000 -0.01719 -0.01693 1.72902 A10 1.97992 -0.00127 0.00000 -0.01366 -0.01664 1.96327 A11 1.88518 0.00083 0.00000 0.02459 0.02584 1.91102 A12 1.91659 0.00038 0.00000 -0.00422 -0.00395 1.91264 A13 1.90651 0.00062 0.00000 0.00796 0.00895 1.91546 A14 1.92005 -0.00031 0.00000 -0.01029 -0.00966 1.91040 A15 1.85077 -0.00016 0.00000 -0.00291 -0.00331 1.84746 A16 1.97454 0.00014 0.00000 -0.00556 -0.00886 1.96567 A17 1.89937 0.00081 0.00000 -0.00023 0.00089 1.90026 A18 1.92952 -0.00146 0.00000 -0.00792 -0.00709 1.92243 A19 1.85926 -0.00001 0.00000 -0.00100 -0.00047 1.85880 A20 1.93043 0.00070 0.00000 0.01306 0.01447 1.94490 A21 1.86592 -0.00012 0.00000 0.00215 0.00163 1.86755 A22 2.06504 0.00220 0.00000 -0.00796 -0.00901 2.05603 A23 2.02138 -0.00012 0.00000 0.02707 0.02814 2.04952 A24 1.70106 -0.00154 0.00000 0.01168 0.01106 1.71212 A25 2.10238 -0.00161 0.00000 -0.00520 -0.00570 2.09668 A26 1.69914 -0.00048 0.00000 -0.00474 -0.00422 1.69492 A27 1.71939 0.00099 0.00000 -0.03690 -0.03686 1.68253 A28 2.05872 -0.00047 0.00000 -0.00951 -0.00997 2.04875 A29 2.09180 0.00123 0.00000 0.02255 0.02271 2.11451 A30 2.12104 -0.00089 0.00000 -0.01584 -0.01569 2.10536 A31 2.35498 -0.00058 0.00000 -0.00116 -0.00158 2.35340 A32 1.89466 0.00351 0.00000 0.02064 0.02015 1.91481 A33 2.03305 -0.00293 0.00000 -0.01785 -0.01827 2.01478 A34 1.75107 0.00018 0.00000 0.03250 0.03301 1.78408 A35 1.85442 0.00160 0.00000 0.00091 0.00008 1.85450 A36 1.51910 -0.00056 0.00000 0.01678 0.01697 1.53607 A37 1.87158 -0.00093 0.00000 -0.00489 -0.00481 1.86678 A38 2.09623 0.00090 0.00000 0.00620 0.00532 2.10155 A39 2.22699 -0.00044 0.00000 -0.02277 -0.02330 2.20368 A40 1.89118 0.00233 0.00000 0.01551 0.01485 1.90603 A41 1.71846 -0.00121 0.00000 -0.02406 -0.02377 1.69469 A42 1.54657 -0.00025 0.00000 0.02326 0.02398 1.57054 A43 1.86526 -0.00029 0.00000 -0.00154 -0.00099 1.86426 A44 2.21324 -0.00097 0.00000 -0.02676 -0.02746 2.18579 A45 2.09939 0.00084 0.00000 0.02048 0.02056 2.11995 A46 2.35085 -0.00062 0.00000 -0.00515 -0.00592 2.34492 A47 1.89559 0.00351 0.00000 0.02127 0.02057 1.91616 A48 2.03666 -0.00289 0.00000 -0.01700 -0.01774 2.01892 A49 1.89672 -0.00582 0.00000 -0.03575 -0.03523 1.86149 D1 0.57066 0.00011 0.00000 -0.02498 -0.02579 0.54487 D2 -2.97134 0.00132 0.00000 0.02655 0.02613 -2.94522 D3 -1.12717 0.00098 0.00000 0.00011 0.00044 -1.12673 D4 -2.75448 -0.00035 0.00000 -0.02105 -0.02166 -2.77614 D5 -0.01330 0.00087 0.00000 0.03048 0.03026 0.01696 D6 1.83087 0.00052 0.00000 0.00404 0.00457 1.83544 D7 -0.03508 0.00027 0.00000 -0.02065 -0.02055 -0.05563 D8 2.94579 -0.00070 0.00000 -0.04145 -0.04132 2.90447 D9 -2.99540 0.00077 0.00000 -0.02152 -0.02166 -3.01706 D10 -0.01453 -0.00020 0.00000 -0.04233 -0.04243 -0.05696 D11 -0.42637 0.00003 0.00000 0.11496 0.11493 -0.31144 D12 1.68959 0.00058 0.00000 0.13356 0.13362 1.82322 D13 -2.58272 0.00105 0.00000 0.14143 0.14193 -2.44079 D14 3.09955 -0.00121 0.00000 0.06748 0.06697 -3.11667 D15 -1.06767 -0.00066 0.00000 0.08609 0.08566 -0.98201 D16 0.94320 -0.00019 0.00000 0.09396 0.09397 1.03717 D17 1.31082 -0.00188 0.00000 0.09502 0.09474 1.40556 D18 -2.85640 -0.00133 0.00000 0.11362 0.11343 -2.74297 D19 -0.84553 -0.00086 0.00000 0.12150 0.12174 -0.72379 D20 -0.90894 0.00063 0.00000 0.03086 0.03094 -0.87800 D21 1.03743 0.00019 0.00000 0.03835 0.03869 1.07612 D22 -3.00461 -0.00019 0.00000 0.02004 0.01980 -2.98481 D23 -3.02965 0.00004 0.00000 0.02258 0.02356 -3.00609 D24 -1.08328 -0.00040 0.00000 0.03006 0.03132 -1.05196 D25 1.15786 -0.00078 0.00000 0.01175 0.01243 1.17029 D26 1.21938 0.00033 0.00000 0.02213 0.02232 1.24170 D27 -3.11744 -0.00011 0.00000 0.02961 0.03008 -3.08736 D28 -0.87629 -0.00049 0.00000 0.01130 0.01119 -0.86511 D29 -0.19024 0.00081 0.00000 -0.14255 -0.14176 -0.33200 D30 1.87267 0.00142 0.00000 -0.14738 -0.14717 1.72550 D31 -2.36620 0.00092 0.00000 -0.14947 -0.14873 -2.51493 D32 -2.29419 0.00015 0.00000 -0.17051 -0.16996 -2.46415 D33 -0.23128 0.00077 0.00000 -0.17534 -0.17537 -0.40665 D34 1.81304 0.00026 0.00000 -0.17742 -0.17693 1.63611 D35 1.96422 0.00016 0.00000 -0.16576 -0.16560 1.79862 D36 -2.25606 0.00078 0.00000 -0.17060 -0.17101 -2.42707 D37 -0.21174 0.00027 0.00000 -0.17268 -0.17256 -0.38431 D38 0.70809 0.00073 0.00000 0.11390 0.11408 0.82217 D39 -2.88377 0.00134 0.00000 0.14377 0.14414 -2.73963 D40 -1.08167 0.00163 0.00000 0.11466 0.11494 -0.96673 D41 -1.37801 -0.00034 0.00000 0.11809 0.11841 -1.25960 D42 1.31331 0.00026 0.00000 0.14796 0.14847 1.46178 D43 3.11541 0.00055 0.00000 0.11885 0.11926 -3.04851 D44 2.88356 -0.00055 0.00000 0.10942 0.10923 2.99279 D45 -0.70830 0.00006 0.00000 0.13930 0.13929 -0.56901 D46 1.09380 0.00034 0.00000 0.11018 0.11009 1.20388 D47 -0.61464 -0.00013 0.00000 -0.01973 -0.01896 -0.63360 D48 2.69051 0.00065 0.00000 -0.00229 -0.00203 2.68848 D49 2.99875 -0.00122 0.00000 -0.05950 -0.05879 2.93996 D50 0.02072 -0.00044 0.00000 -0.04206 -0.04186 -0.02114 D51 1.17625 -0.00164 0.00000 -0.01091 -0.01082 1.16543 D52 -1.80179 -0.00086 0.00000 0.00653 0.00611 -1.79567 D53 1.12452 0.00049 0.00000 0.02475 0.02350 1.14802 D54 3.06198 0.00035 0.00000 0.01759 0.01662 3.07860 D55 -1.11939 0.00109 0.00000 0.04059 0.03945 -1.07994 D56 -0.96906 -0.00132 0.00000 0.03142 0.03130 -0.93776 D57 0.96840 -0.00147 0.00000 0.02427 0.02442 0.99283 D58 3.07022 -0.00073 0.00000 0.04726 0.04726 3.11747 D59 -3.10568 0.00023 0.00000 0.04722 0.04672 -3.05896 D60 -1.16822 0.00009 0.00000 0.04006 0.03984 -1.12838 D61 0.93359 0.00083 0.00000 0.06306 0.06267 0.99626 D62 -1.25402 0.00134 0.00000 0.06175 0.06127 -1.19274 D63 3.09616 -0.00019 0.00000 0.04925 0.04936 -3.13767 D64 0.36175 0.00098 0.00000 0.10188 0.10233 0.46408 D65 1.92403 0.00112 0.00000 0.00227 0.00165 1.92568 D66 -0.00898 -0.00041 0.00000 -0.01023 -0.01026 -0.01924 D67 -2.74339 0.00076 0.00000 0.04240 0.04271 -2.70068 D68 0.03238 0.00046 0.00000 0.00996 0.00984 0.04222 D69 -3.08038 0.00026 0.00000 -0.03730 -0.03718 -3.11756 D70 -0.04073 -0.00089 0.00000 -0.05052 -0.05071 -0.09144 D71 -1.87727 -0.00036 0.00000 -0.02899 -0.02938 -1.90665 D72 1.74822 0.00025 0.00000 -0.01969 -0.02056 1.72766 D73 1.82007 -0.00041 0.00000 -0.01570 -0.01560 1.80447 D74 -0.01647 0.00013 0.00000 0.00583 0.00573 -0.01074 D75 -2.67417 0.00073 0.00000 0.01513 0.01455 -2.65962 D76 -1.76868 -0.00129 0.00000 -0.06409 -0.06339 -1.83207 D77 2.67796 -0.00076 0.00000 -0.04255 -0.04206 2.63591 D78 0.02027 -0.00015 0.00000 -0.03325 -0.03324 -0.01297 D79 1.23515 -0.00137 0.00000 0.07114 0.07157 1.30672 D80 -1.92152 -0.00169 0.00000 -0.00613 -0.00571 -1.92723 D81 -3.08979 0.00061 0.00000 0.07817 0.07821 -3.01158 D82 0.03672 0.00028 0.00000 0.00089 0.00094 0.03766 D83 -0.39418 -0.00052 0.00000 0.05441 0.05413 -0.34005 D84 2.73233 -0.00084 0.00000 -0.02287 -0.02314 2.70918 D85 -0.04266 -0.00038 0.00000 -0.00641 -0.00632 -0.04898 D86 3.08693 -0.00063 0.00000 -0.06785 -0.06755 3.01938 Item Value Threshold Converged? Maximum Force 0.018297 0.000450 NO RMS Force 0.002787 0.000300 NO Maximum Displacement 0.355063 0.001800 NO RMS Displacement 0.065119 0.001200 NO Predicted change in Energy=-3.318888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945736 -0.688844 -1.437355 2 6 0 -1.371500 -1.348007 -0.269447 3 6 0 -2.343780 -0.715116 0.674743 4 6 0 -2.453156 0.787799 0.475698 5 6 0 -1.285305 1.356329 -0.263258 6 6 0 -0.867747 0.702060 -1.422919 7 1 0 -0.522959 -1.265526 -2.276339 8 1 0 -1.265174 -2.444145 -0.191076 9 1 0 -3.355293 -1.190140 0.546202 10 1 0 -3.365694 1.007615 -0.149545 11 1 0 -1.070039 2.427511 -0.124860 12 1 0 -0.339137 1.250670 -2.216493 13 1 0 -2.601228 1.297915 1.462084 14 1 0 -2.035359 -0.931195 1.734417 15 6 0 1.460561 -1.114830 0.120125 16 6 0 0.308698 -0.752626 0.965153 17 6 0 0.272799 0.629920 1.027885 18 6 0 1.413703 1.123135 0.232256 19 1 0 -0.055357 -1.442167 1.726663 20 1 0 -0.139390 1.211208 1.851878 21 8 0 1.946523 -2.160905 -0.264276 22 8 0 1.911260 2.216988 0.047176 23 8 0 2.092480 0.045653 -0.338692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407047 0.000000 3 C 2.533017 1.495786 0.000000 4 C 2.848256 2.507367 1.519978 0.000000 5 C 2.382550 2.705716 2.508206 1.494375 0.000000 6 C 1.393163 2.405627 2.930400 2.474998 1.395434 7 H 1.102360 2.180468 3.511016 3.938973 3.392313 8 H 2.176312 1.104068 2.214176 3.507328 3.801212 9 H 3.160975 2.150731 1.124869 2.175102 3.380027 10 H 3.223759 3.088712 2.166001 1.127817 2.112475 11 H 3.383749 3.790293 3.483946 2.227630 1.101328 12 H 2.176403 3.407328 4.030155 3.454159 2.172907 13 H 3.885179 3.392836 2.176805 1.120313 2.170684 14 H 3.362462 2.151724 1.124598 2.171144 3.128266 15 C 2.897840 2.868224 3.865279 4.366190 3.713945 16 C 2.711037 2.168359 2.668592 3.200049 2.915052 17 C 3.049816 2.880796 2.963159 2.785798 2.149979 18 C 3.411426 3.757074 4.206381 3.888999 2.754008 19 H 3.372133 2.392813 2.621453 3.505296 3.647483 20 H 3.883226 3.545095 3.155266 2.725190 2.409975 21 O 3.450833 3.416154 4.623718 5.347859 4.776573 22 O 4.337063 4.856537 5.205423 4.612411 3.324925 23 O 3.313202 3.734467 4.613700 4.677267 3.623947 6 7 8 9 10 6 C 0.000000 7 H 2.172234 0.000000 8 H 3.402057 2.507658 0.000000 9 H 3.694015 3.999318 2.546509 0.000000 10 H 2.820387 4.215634 4.040861 2.305277 0.000000 11 H 2.168653 4.308907 4.876012 4.331294 2.699396 12 H 1.100073 2.523611 4.314107 4.763112 3.673063 13 H 3.418075 4.986606 4.303602 2.756425 1.807216 14 H 3.741605 4.299453 2.567046 1.794752 3.012986 15 C 3.332131 3.114499 3.048533 4.835252 5.279227 16 C 3.033648 3.385556 2.583635 3.713727 4.223998 17 C 2.704162 3.891509 3.647067 4.087504 3.842867 18 C 2.849899 3.968553 4.481191 5.309721 4.796014 19 H 3.895838 4.034090 2.478979 3.513771 4.525474 20 H 3.393233 4.829442 4.336203 4.220580 3.802128 21 O 4.178414 3.308843 3.224993 5.450552 6.186464 22 O 3.489852 4.842731 5.645587 6.292387 5.417335 23 O 3.220150 3.509158 4.182670 5.655834 5.545522 11 12 13 14 15 11 H 0.000000 12 H 2.508804 0.000000 13 H 2.477683 4.318705 0.000000 14 H 3.958491 4.821555 2.315881 0.000000 15 C 4.360291 3.780779 4.911244 3.855012 0.000000 16 C 3.633499 3.815200 3.594347 2.473511 1.473788 17 C 2.522572 3.359432 2.982411 2.874693 2.297599 18 C 2.828057 3.014148 4.202701 4.286349 2.241262 19 H 4.408188 4.783344 3.749601 2.044887 2.232962 20 H 2.500598 4.073462 2.494013 2.863282 3.311988 21 O 5.492963 4.546893 5.968735 4.621942 1.215811 22 O 2.993670 3.335004 4.817593 5.322935 3.362955 23 O 3.964909 3.300146 5.180912 4.721342 1.398770 16 17 18 19 20 16 C 0.000000 17 C 1.384434 0.000000 18 C 2.297097 1.475788 0.000000 19 H 1.089908 2.211226 3.312425 0.000000 20 H 2.200843 1.089385 2.245669 2.657657 0.000000 21 O 2.485400 3.501391 3.363831 2.913408 4.494473 22 O 3.497069 2.482968 1.215867 4.480811 2.910963 23 O 2.349285 2.349498 1.395596 3.330541 3.337419 21 22 23 21 O 0.000000 22 O 4.389099 0.000000 23 O 2.212632 2.212788 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 -0.875217 0.770180 1.414240 2 6 0 -1.333349 1.375284 0.229442 3 6 0 -2.338432 0.704776 -0.652376 4 6 0 -2.450495 -0.785901 -0.377316 5 6 0 -1.263523 -1.326759 0.351881 6 6 0 -0.806017 -0.620339 1.464937 7 1 0 -0.422983 1.383567 2.210756 8 1 0 -1.222988 2.465526 0.094697 9 1 0 -3.342580 1.193005 -0.515813 10 1 0 -3.344333 -0.968412 0.285795 11 1 0 -1.059084 -2.404957 0.259054 12 1 0 -0.256135 -1.133884 2.267473 13 1 0 -2.632375 -1.341979 -1.332721 14 1 0 -2.062010 0.867070 -1.730325 15 6 0 1.483706 1.102390 -0.235789 16 6 0 0.303846 0.708381 -1.026193 17 6 0 0.257756 -0.675274 -1.020593 18 6 0 1.420016 -1.137966 -0.237639 19 1 0 -0.079721 1.363008 -1.808651 20 1 0 -0.183455 -1.292615 -1.802247 21 8 0 1.987681 2.162161 0.082156 22 8 0 1.916581 -2.225283 -0.015158 23 8 0 2.122728 -0.039249 0.259054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2750394 0.8631749 0.6601038 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 470.2866000182 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005842 0.000222 0.002115 Ang= 0.71 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) = -0.465069210010E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9990 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 -0.004738779 -0.012004091 0.010838767 2 6 0.002190986 0.005555473 -0.009387276 3 6 0.001514143 -0.001235898 -0.002469192 4 6 0.001297562 0.001386610 -0.001301254 5 6 -0.003145307 0.001947259 0.000510889 6 6 0.000826161 0.001910114 0.002320484 7 1 -0.000733633 0.000540470 0.001204784 8 1 0.000059861 0.001801610 -0.000467794 9 1 0.000846781 0.000574712 -0.002195164 10 1 -0.000181439 0.000474433 0.001329069 11 1 -0.001308687 0.000563692 0.000004631 12 1 -0.000317095 -0.000661280 -0.000874630 13 1 0.001525336 0.000132518 -0.000066534 14 1 -0.002291090 -0.000679851 0.000137901 15 6 0.002135525 -0.012699990 -0.007915954 16 6 -0.007652114 -0.025089141 0.006255871 17 6 -0.011216102 0.022806467 0.007181681 18 6 0.006228784 0.013243719 0.004452366 19 1 0.000014051 -0.003272507 0.002280307 20 1 -0.002048080 0.003740192 0.001421460 21 8 0.005624266 -0.014485837 -0.002824204 22 8 0.003358311 0.016138918 -0.004567310 23 8 0.008010557 -0.000687593 -0.005868899 ------------------------------------------------------------------- Cartesian Forces: Max 0.025089141 RMS 0.006633465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031972976 RMS 0.004755182 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07752 -0.01029 0.00684 0.00915 0.01224 Eigenvalues --- 0.01345 0.01767 0.01998 0.02088 0.02300 Eigenvalues --- 0.02692 0.02958 0.03216 0.03615 0.03735 Eigenvalues --- 0.04137 0.04753 0.05115 0.05235 0.05542 Eigenvalues --- 0.06921 0.07017 0.07393 0.07448 0.08030 Eigenvalues --- 0.08461 0.08509 0.08628 0.09808 0.10662 Eigenvalues --- 0.11313 0.12734 0.13196 0.14902 0.15569 Eigenvalues --- 0.15721 0.19881 0.22057 0.24911 0.25006 Eigenvalues --- 0.27100 0.29353 0.31160 0.31189 0.31386 Eigenvalues --- 0.31405 0.31518 0.32229 0.32404 0.33367 Eigenvalues --- 0.33399 0.33698 0.33840 0.33879 0.33908 Eigenvalues --- 0.34131 0.35698 0.43378 0.44822 0.46713 Eigenvalues --- 0.61925 0.94906 0.96009 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D75 1 0.56732 0.55826 0.15178 -0.14224 -0.13859 D67 D84 D4 D1 D48 1 -0.13461 0.12878 -0.12216 -0.12104 0.11315 RFO step: Lambda0=5.358321912D-06 Lambda=-1.25871966D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07376210 RMS(Int)= 0.00274925 Iteration 2 RMS(Cart)= 0.00358619 RMS(Int)= 0.00072099 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00072098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65893 -0.01358 0.00000 -0.04458 -0.04452 2.61441 R2 2.63270 0.00587 0.00000 0.01201 0.01228 2.64498 R3 2.08316 -0.00148 0.00000 -0.00436 -0.00436 2.07879 R4 2.82663 -0.00068 0.00000 -0.00199 -0.00200 2.82462 R5 2.08639 -0.00182 0.00000 -0.00625 -0.00625 2.08013 R6 4.09760 0.00143 0.00000 0.01316 0.01311 4.11072 R7 2.87234 0.00300 0.00000 0.00502 0.00487 2.87722 R8 2.12570 -0.00075 0.00000 -0.00429 -0.00429 2.12141 R9 2.12518 -0.00037 0.00000 0.00082 0.00082 2.12600 R10 2.82396 -0.00260 0.00000 -0.00810 -0.00796 2.81600 R11 2.13127 -0.00050 0.00000 -0.00056 -0.00056 2.13071 R12 2.11709 -0.00020 0.00000 -0.00202 -0.00202 2.11507 R13 2.63699 0.00042 0.00000 0.00285 0.00309 2.64008 R14 2.08121 0.00029 0.00000 -0.00005 -0.00005 2.08116 R15 4.06287 -0.00004 0.00000 0.01317 0.01308 4.07595 R16 2.07884 0.00015 0.00000 0.00073 0.00073 2.07956 R17 2.78506 0.01725 0.00000 0.06144 0.06086 2.84591 R18 2.29755 0.01560 0.00000 0.02101 0.02101 2.31856 R19 2.64329 0.01843 0.00000 0.05283 0.05317 2.69647 R20 2.61620 0.03197 0.00000 0.11588 0.11482 2.73102 R21 2.05963 0.00366 0.00000 0.01312 0.01312 2.07275 R22 2.78884 0.01655 0.00000 0.05558 0.05580 2.84464 R23 2.05864 0.00385 0.00000 0.01272 0.01272 2.07136 R24 2.29765 0.01659 0.00000 0.02261 0.02261 2.32027 R25 2.63729 0.02019 0.00000 0.05584 0.05663 2.69392 A1 2.06696 0.00292 0.00000 0.01139 0.01045 2.07740 A2 2.09752 -0.00173 0.00000 -0.01205 -0.01169 2.08583 A3 2.10447 -0.00095 0.00000 0.00184 0.00236 2.10683 A4 2.12049 -0.00169 0.00000 0.00323 0.00224 2.12272 A5 2.08850 0.00009 0.00000 -0.00830 -0.00818 2.08032 A6 1.68052 0.00062 0.00000 -0.01713 -0.01764 1.66287 A7 2.02402 0.00116 0.00000 0.01242 0.01304 2.03707 A8 1.59889 0.00250 0.00000 0.00020 0.00004 1.59893 A9 1.72902 -0.00189 0.00000 -0.00374 -0.00328 1.72574 A10 1.96327 0.00154 0.00000 -0.00641 -0.00944 1.95384 A11 1.91102 -0.00133 0.00000 0.00269 0.00336 1.91438 A12 1.91264 0.00036 0.00000 0.01142 0.01255 1.92519 A13 1.91546 -0.00086 0.00000 -0.00230 -0.00089 1.91457 A14 1.91040 -0.00001 0.00000 -0.00117 -0.00071 1.90968 A15 1.84746 0.00021 0.00000 -0.00403 -0.00453 1.84293 A16 1.96567 0.00078 0.00000 -0.00794 -0.01132 1.95436 A17 1.90026 -0.00150 0.00000 -0.00985 -0.00926 1.89101 A18 1.92243 0.00139 0.00000 0.01188 0.01315 1.93558 A19 1.85880 0.00001 0.00000 -0.00632 -0.00533 1.85346 A20 1.94490 -0.00090 0.00000 0.00985 0.01073 1.95563 A21 1.86755 0.00010 0.00000 0.00159 0.00115 1.86870 A22 2.05603 -0.00356 0.00000 -0.03348 -0.03385 2.02217 A23 2.04952 0.00081 0.00000 0.01722 0.01795 2.06746 A24 1.71212 0.00280 0.00000 0.02443 0.02302 1.73514 A25 2.09668 0.00258 0.00000 0.02029 0.02016 2.11684 A26 1.69492 -0.00059 0.00000 -0.00854 -0.00786 1.68706 A27 1.68253 -0.00172 0.00000 -0.02445 -0.02389 1.65864 A28 2.04875 0.00049 0.00000 0.00238 0.00167 2.05042 A29 2.11451 -0.00100 0.00000 -0.00196 -0.00175 2.11276 A30 2.10536 0.00074 0.00000 0.00164 0.00204 2.10740 A31 2.35340 0.00089 0.00000 0.00485 0.00517 2.35857 A32 1.91481 -0.00638 0.00000 -0.02837 -0.02954 1.88527 A33 2.01478 0.00551 0.00000 0.02417 0.02450 2.03928 A34 1.78408 0.00053 0.00000 0.01935 0.01985 1.80393 A35 1.85450 -0.00319 0.00000 -0.03004 -0.03122 1.82327 A36 1.53607 0.00147 0.00000 0.01333 0.01383 1.54990 A37 1.86678 0.00148 0.00000 0.00323 0.00304 1.86981 A38 2.10155 -0.00105 0.00000 -0.00430 -0.00410 2.09745 A39 2.20368 0.00003 0.00000 -0.00030 -0.00019 2.20349 A40 1.90603 -0.00317 0.00000 -0.00069 -0.00248 1.90354 A41 1.69469 0.00192 0.00000 -0.00595 -0.00443 1.69026 A42 1.57054 0.00012 0.00000 -0.00232 -0.00189 1.56865 A43 1.86426 0.00059 0.00000 0.00216 0.00200 1.86626 A44 2.18579 0.00138 0.00000 0.00771 0.00788 2.19367 A45 2.11995 -0.00147 0.00000 -0.00604 -0.00614 2.11381 A46 2.34492 0.00111 0.00000 0.00787 0.00609 2.35102 A47 1.91616 -0.00602 0.00000 -0.02704 -0.02852 1.88764 A48 2.01892 0.00508 0.00000 0.02719 0.02539 2.04431 A49 1.86149 0.01037 0.00000 0.04965 0.05013 1.91162 D1 0.54487 -0.00028 0.00000 -0.02647 -0.02680 0.51807 D2 -2.94522 -0.00152 0.00000 0.00057 0.00035 -2.94487 D3 -1.12673 -0.00334 0.00000 -0.01652 -0.01615 -1.14289 D4 -2.77614 0.00117 0.00000 -0.01891 -0.01944 -2.79558 D5 0.01696 -0.00007 0.00000 0.00813 0.00771 0.02467 D6 1.83544 -0.00189 0.00000 -0.00896 -0.00879 1.82665 D7 -0.05563 -0.00001 0.00000 -0.03211 -0.03255 -0.08818 D8 2.90447 0.00154 0.00000 -0.01920 -0.01977 2.88470 D9 -3.01706 -0.00138 0.00000 -0.03823 -0.03852 -3.05558 D10 -0.05696 0.00017 0.00000 -0.02532 -0.02574 -0.08270 D11 -0.31144 -0.00053 0.00000 0.11470 0.11438 -0.19706 D12 1.82322 -0.00154 0.00000 0.10931 0.10922 1.93244 D13 -2.44079 -0.00183 0.00000 0.11243 0.11285 -2.32794 D14 -3.11667 0.00085 0.00000 0.09245 0.09181 -3.02486 D15 -0.98201 -0.00016 0.00000 0.08706 0.08665 -0.89536 D16 1.03717 -0.00045 0.00000 0.09018 0.09027 1.12744 D17 1.40556 0.00156 0.00000 0.09502 0.09386 1.49942 D18 -2.74297 0.00056 0.00000 0.08963 0.08870 -2.65427 D19 -0.72379 0.00027 0.00000 0.09275 0.09232 -0.63146 D20 -0.87800 -0.00035 0.00000 0.07585 0.07618 -0.80183 D21 1.07612 0.00037 0.00000 0.07663 0.07610 1.15222 D22 -2.98481 0.00034 0.00000 0.07548 0.07494 -2.90987 D23 -3.00609 0.00093 0.00000 0.07430 0.07561 -2.93048 D24 -1.05196 0.00166 0.00000 0.07508 0.07553 -0.97643 D25 1.17029 0.00162 0.00000 0.07393 0.07437 1.24466 D26 1.24170 -0.00053 0.00000 0.06203 0.06268 1.30438 D27 -3.08736 0.00020 0.00000 0.06281 0.06260 -3.02475 D28 -0.86511 0.00016 0.00000 0.06165 0.06144 -0.80366 D29 -0.33200 -0.00008 0.00000 -0.14240 -0.14263 -0.47463 D30 1.72550 -0.00057 0.00000 -0.16149 -0.16178 1.56372 D31 -2.51493 -0.00054 0.00000 -0.15855 -0.15838 -2.67331 D32 -2.46415 0.00119 0.00000 -0.13981 -0.13987 -2.60402 D33 -0.40665 0.00069 0.00000 -0.15890 -0.15902 -0.56567 D34 1.63611 0.00072 0.00000 -0.15596 -0.15562 1.48048 D35 1.79862 0.00142 0.00000 -0.13299 -0.13353 1.66509 D36 -2.42707 0.00093 0.00000 -0.15208 -0.15267 -2.57974 D37 -0.38431 0.00096 0.00000 -0.14915 -0.14928 -0.53359 D38 0.82217 -0.00245 0.00000 0.08558 0.08509 0.90726 D39 -2.73963 -0.00222 0.00000 0.10055 0.10042 -2.63921 D40 -0.96673 -0.00243 0.00000 0.09031 0.09053 -0.87620 D41 -1.25960 -0.00106 0.00000 0.10627 0.10603 -1.15358 D42 1.46178 -0.00083 0.00000 0.12124 0.12136 1.58314 D43 -3.04851 -0.00104 0.00000 0.11100 0.11147 -2.93704 D44 2.99279 -0.00071 0.00000 0.10289 0.10216 3.09495 D45 -0.56901 -0.00048 0.00000 0.11786 0.11749 -0.45152 D46 1.20388 -0.00069 0.00000 0.10762 0.10761 1.31149 D47 -0.63360 0.00079 0.00000 0.00466 0.00483 -0.62877 D48 2.68848 -0.00056 0.00000 -0.00779 -0.00749 2.68099 D49 2.93996 0.00106 0.00000 -0.00947 -0.00989 2.93007 D50 -0.02114 -0.00029 0.00000 -0.02192 -0.02222 -0.04336 D51 1.16543 0.00281 0.00000 0.01970 0.01863 1.18405 D52 -1.79567 0.00146 0.00000 0.00725 0.00630 -1.78937 D53 1.14802 -0.00123 0.00000 0.04612 0.04545 1.19347 D54 3.07860 -0.00062 0.00000 0.04580 0.04514 3.12374 D55 -1.07994 -0.00194 0.00000 0.03890 0.03834 -1.04160 D56 -0.93776 0.00197 0.00000 0.07729 0.07731 -0.86044 D57 0.99283 0.00258 0.00000 0.07697 0.07700 1.06983 D58 3.11747 0.00125 0.00000 0.07007 0.07020 -3.09551 D59 -3.05896 -0.00020 0.00000 0.06344 0.06304 -2.99592 D60 -1.12838 0.00041 0.00000 0.06312 0.06273 -1.06565 D61 0.99626 -0.00091 0.00000 0.05622 0.05593 1.05219 D62 -1.19274 -0.00235 0.00000 0.00021 -0.00075 -1.19349 D63 -3.13767 0.00042 0.00000 0.02424 0.02448 -3.11319 D64 0.46408 -0.00056 0.00000 0.02668 0.02669 0.49077 D65 1.92568 -0.00137 0.00000 0.03807 0.03628 1.96196 D66 -0.01924 0.00141 0.00000 0.06209 0.06150 0.04226 D67 -2.70068 0.00042 0.00000 0.06454 0.06371 -2.63697 D68 0.04222 -0.00117 0.00000 -0.02847 -0.02890 0.01332 D69 -3.11756 -0.00043 0.00000 0.00113 0.00024 -3.11732 D70 -0.09144 0.00047 0.00000 -0.08279 -0.08251 -0.17395 D71 -1.90665 -0.00070 0.00000 -0.07672 -0.07738 -1.98403 D72 1.72766 -0.00121 0.00000 -0.08230 -0.08285 1.64481 D73 1.80447 0.00034 0.00000 -0.07235 -0.07218 1.73229 D74 -0.01074 -0.00083 0.00000 -0.06628 -0.06705 -0.07779 D75 -2.65962 -0.00134 0.00000 -0.07187 -0.07251 -2.73213 D76 -1.83207 0.00107 0.00000 -0.07626 -0.07581 -1.90788 D77 2.63591 -0.00010 0.00000 -0.07019 -0.07068 2.56523 D78 -0.01297 -0.00061 0.00000 -0.07577 -0.07614 -0.08912 D79 1.30672 -0.00012 0.00000 -0.06399 -0.06287 1.24385 D80 -1.92723 0.00242 0.00000 0.05308 0.05376 -1.87347 D81 -3.01158 -0.00264 0.00000 -0.06642 -0.06670 -3.07828 D82 0.03766 -0.00011 0.00000 0.05065 0.04992 0.08758 D83 -0.34005 -0.00121 0.00000 -0.05649 -0.05687 -0.39692 D84 2.70918 0.00133 0.00000 0.06058 0.05976 2.76894 D85 -0.04898 0.00064 0.00000 -0.01318 -0.01292 -0.06190 D86 3.01938 0.00255 0.00000 0.07916 0.07969 3.09907 Item Value Threshold Converged? Maximum Force 0.031973 0.000450 NO RMS Force 0.004755 0.000300 NO Maximum Displacement 0.329311 0.001800 NO RMS Displacement 0.074064 0.001200 NO Predicted change in Energy=-9.661932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976125 -0.717741 -1.401452 2 6 0 -1.411477 -1.351570 -0.251337 3 6 0 -2.330739 -0.677039 0.715189 4 6 0 -2.475356 0.809637 0.420124 5 6 0 -1.270943 1.362700 -0.261121 6 6 0 -0.846473 0.675904 -1.401271 7 1 0 -0.585664 -1.318213 -2.236368 8 1 0 -1.337887 -2.447655 -0.181685 9 1 0 -3.339387 -1.168855 0.683920 10 1 0 -3.333727 0.947094 -0.297936 11 1 0 -1.022241 2.424472 -0.107321 12 1 0 -0.285849 1.193943 -2.193953 13 1 0 -2.730474 1.378264 1.349796 14 1 0 -1.959572 -0.814961 1.768235 15 6 0 1.484849 -1.131258 0.025009 16 6 0 0.329610 -0.821816 0.940258 17 6 0 0.258158 0.616266 1.064365 18 6 0 1.435838 1.179932 0.315144 19 1 0 0.009776 -1.554328 1.691398 20 1 0 -0.198821 1.164363 1.896368 21 8 0 1.977017 -2.155100 -0.438540 22 8 0 1.889586 2.307540 0.141390 23 8 0 2.109070 0.101725 -0.330191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383486 0.000000 3 C 2.513325 1.494727 0.000000 4 C 2.810465 2.500702 1.522557 0.000000 5 C 2.390712 2.717923 2.497375 1.490162 0.000000 6 C 1.399663 2.398381 2.917688 2.447167 1.397071 7 H 1.100051 2.150216 3.488278 3.893023 3.399780 8 H 2.147395 1.100758 2.219284 3.502279 3.811771 9 H 3.183910 2.150564 1.122600 2.174987 3.402988 10 H 3.089936 2.996843 2.161067 1.127522 2.104557 11 H 3.398589 3.798782 3.465265 2.235494 1.101303 12 H 2.181530 3.394176 4.018116 3.431476 2.175943 13 H 3.878188 3.428611 2.187872 1.119246 2.173827 14 H 3.320170 2.160330 1.125030 2.173190 3.055274 15 C 2.874401 2.917809 3.904021 4.427913 3.727746 16 C 2.683166 2.175298 2.673775 3.286337 2.962632 17 C 3.063214 2.896745 2.914953 2.815055 2.156902 18 C 3.516451 3.851832 4.218469 3.930086 2.773472 19 H 3.352253 2.415635 2.683400 3.657916 3.736526 20 H 3.875840 3.523222 3.054672 2.736373 2.417342 21 O 3.422609 3.487492 4.698141 5.417619 4.791204 22 O 4.443533 4.943717 5.200779 4.623216 3.323203 23 O 3.367128 3.809532 4.627223 4.699050 3.608229 6 7 8 9 10 6 C 0.000000 7 H 2.177592 0.000000 8 H 3.389026 2.462357 0.000000 9 H 3.737081 4.016638 2.527964 0.000000 10 H 2.734469 4.054748 3.939697 2.332662 0.000000 11 H 2.182360 4.327948 4.882908 4.348244 2.749899 12 H 1.100458 2.530339 4.291532 4.815502 3.597967 13 H 3.407512 4.973105 4.349987 2.702218 1.806888 14 H 3.675246 4.263535 2.618085 1.790215 3.043387 15 C 3.276457 3.071776 3.121452 4.869171 5.257615 16 C 3.018128 3.342916 2.585083 3.694277 4.252317 17 C 2.702430 3.917791 3.672549 4.034070 3.855768 18 C 2.899840 4.103342 4.593450 5.334376 4.814439 19 H 3.907903 3.979655 2.474403 3.518593 4.625319 20 H 3.395949 4.836563 4.320006 4.095984 3.832729 21 O 4.112607 3.240356 3.337687 5.522386 6.152022 22 O 3.539500 4.992663 5.756113 6.302524 5.415424 23 O 3.195642 3.593234 4.289861 5.685813 5.508150 11 12 13 14 15 11 H 0.000000 12 H 2.531898 0.000000 13 H 2.477054 4.309097 0.000000 14 H 3.858786 4.747207 2.362122 0.000000 15 C 4.352727 3.669567 5.081507 3.873360 0.000000 16 C 3.669238 3.776950 3.791067 2.434327 1.505992 17 C 2.506368 3.353548 3.097424 2.731697 2.374631 18 C 2.787384 3.043020 4.297440 4.197604 2.329846 19 H 4.486792 4.768264 4.028121 2.104970 2.265322 20 H 2.506125 4.091353 2.598800 2.652242 3.406847 21 O 5.484318 4.406601 6.151690 4.707713 1.226931 22 O 2.924768 3.380302 4.865054 5.216575 3.464489 23 O 3.905117 3.225242 5.279497 4.668784 1.426908 16 17 18 19 20 16 C 0.000000 17 C 1.445195 0.000000 18 C 2.370971 1.505317 0.000000 19 H 1.096850 2.272959 3.376967 0.000000 20 H 2.266780 1.096116 2.274340 2.734375 0.000000 21 O 2.528375 3.590776 3.461699 2.961014 4.604879 22 O 3.586723 2.524648 1.227834 4.566206 2.957743 23 O 2.373488 2.373902 1.425563 3.352069 3.378332 21 22 23 21 O 0.000000 22 O 4.501013 0.000000 23 O 2.263280 2.266314 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 -0.908081 0.874581 1.334099 2 6 0 -1.388390 1.384274 0.140972 3 6 0 -2.340071 0.611953 -0.714616 4 6 0 -2.467517 -0.835636 -0.260276 5 6 0 -1.236401 -1.313989 0.429736 6 6 0 -0.772780 -0.511377 1.475048 7 1 0 -0.489408 1.559343 2.086380 8 1 0 -1.321953 2.467036 -0.045794 9 1 0 -3.348885 1.104122 -0.697421 10 1 0 -3.298097 -0.897253 0.499754 11 1 0 -0.989198 -2.385981 0.378817 12 1 0 -0.181017 -0.943357 2.296156 13 1 0 -2.754586 -1.498632 -1.115109 14 1 0 -2.008779 0.638818 -1.789427 15 6 0 1.496581 1.136828 -0.218645 16 6 0 0.309483 0.732909 -1.052708 17 6 0 0.239408 -0.710275 -1.022760 18 6 0 1.446373 -1.192053 -0.263087 19 1 0 -0.041001 1.382585 -1.863980 20 1 0 -0.245845 -1.342659 -1.775150 21 8 0 2.001374 2.203723 0.116434 22 8 0 1.910897 -2.295139 0.010764 23 8 0 2.138621 -0.051999 0.240202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432661 0.8571239 0.6459663 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6774133883 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.017901 -0.000910 -0.001964 Ang= 2.07 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) = -0.434341180501E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003213144 0.007002898 -0.009819290 2 6 -0.000590057 -0.003173785 0.013471386 3 6 -0.001049188 0.000968817 0.000471447 4 6 -0.001660911 -0.001125376 0.001918469 5 6 0.003895569 -0.001507724 0.000170003 6 6 0.001792330 -0.000582004 -0.000591755 7 1 0.001106931 0.000927011 -0.001697169 8 1 -0.001008724 -0.001203972 0.001428097 9 1 -0.000666267 0.000147699 -0.002558550 10 1 -0.001509076 0.000972947 0.001528766 11 1 -0.002083157 0.000146308 -0.001492710 12 1 -0.000334279 -0.001138333 -0.000426917 13 1 0.002071748 -0.000853008 0.000745155 14 1 -0.001647431 -0.000701940 -0.000293027 15 6 -0.001864229 0.014869051 0.005556591 16 6 0.008303861 0.029914759 -0.008154106 17 6 0.014666749 -0.027983133 -0.008885996 18 6 -0.005189537 -0.013559503 -0.003363433 19 1 0.001467174 0.003153852 -0.002875381 20 1 0.001924334 -0.002877046 -0.002534699 21 8 -0.006938345 0.018130165 0.006579072 22 8 -0.005721358 -0.020424298 0.002117455 23 8 -0.008179281 -0.001103383 0.008706594 ------------------------------------------------------------------- Cartesian Forces: Max 0.029914759 RMS 0.007671066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036859432 RMS 0.005497802 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07756 -0.00787 0.00700 0.00895 0.01185 Eigenvalues --- 0.01325 0.01772 0.01991 0.02090 0.02301 Eigenvalues --- 0.02692 0.02946 0.03227 0.03638 0.03788 Eigenvalues --- 0.04228 0.04736 0.05137 0.05252 0.05624 Eigenvalues --- 0.06909 0.07059 0.07412 0.07480 0.07864 Eigenvalues --- 0.08389 0.08427 0.08689 0.09764 0.10562 Eigenvalues --- 0.11343 0.12695 0.13264 0.15011 0.15600 Eigenvalues --- 0.15759 0.19609 0.22079 0.25001 0.25024 Eigenvalues --- 0.27081 0.29153 0.31160 0.31189 0.31388 Eigenvalues --- 0.31405 0.31645 0.32120 0.32589 0.33369 Eigenvalues --- 0.33397 0.33751 0.33840 0.33879 0.33906 Eigenvalues --- 0.34389 0.36041 0.43515 0.45768 0.49980 Eigenvalues --- 0.62122 0.94907 0.97278 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D75 1 -0.56658 -0.55994 -0.14931 0.14170 0.14110 D67 D84 D4 D1 D11 1 0.13197 -0.12995 0.12371 0.12241 -0.11342 RFO step: Lambda0=4.315495777D-05 Lambda=-9.69202359D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08241423 RMS(Int)= 0.00279690 Iteration 2 RMS(Cart)= 0.00384346 RMS(Int)= 0.00076031 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00076029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61441 0.01131 0.00000 0.03126 0.03160 2.64601 R2 2.64498 -0.00588 0.00000 -0.00860 -0.00811 2.63687 R3 2.07879 0.00118 0.00000 0.00269 0.00269 2.08149 R4 2.82462 -0.00136 0.00000 -0.00084 -0.00085 2.82378 R5 2.08013 0.00122 0.00000 0.00239 0.00239 2.08253 R6 4.11072 -0.00024 0.00000 -0.03124 -0.03171 4.07901 R7 2.87722 -0.00325 0.00000 -0.01199 -0.01187 2.86535 R8 2.12141 0.00061 0.00000 0.00054 0.00054 2.12194 R9 2.12600 -0.00073 0.00000 -0.00413 -0.00413 2.12187 R10 2.81600 0.00299 0.00000 0.00407 0.00416 2.82016 R11 2.13071 0.00029 0.00000 0.00115 0.00115 2.13186 R12 2.11507 -0.00029 0.00000 -0.00364 -0.00364 2.11143 R13 2.64008 -0.00023 0.00000 0.01721 0.01728 2.65736 R14 2.08116 -0.00054 0.00000 -0.00198 -0.00198 2.07918 R15 4.07595 0.00042 0.00000 -0.00301 -0.00297 4.07299 R16 2.07956 -0.00040 0.00000 -0.00131 -0.00131 2.07825 R17 2.84591 -0.01926 0.00000 -0.05262 -0.05301 2.79290 R18 2.31856 -0.02040 0.00000 -0.02410 -0.02410 2.29446 R19 2.69647 -0.02294 0.00000 -0.05484 -0.05448 2.64198 R20 2.73102 -0.03686 0.00000 -0.10204 -0.10311 2.62791 R21 2.07275 -0.00450 0.00000 -0.01284 -0.01284 2.05991 R22 2.84464 -0.01929 0.00000 -0.05605 -0.05603 2.78861 R23 2.07136 -0.00416 0.00000 -0.01195 -0.01195 2.05941 R24 2.32027 -0.02117 0.00000 -0.02399 -0.02399 2.29628 R25 2.69392 -0.02331 0.00000 -0.05436 -0.05374 2.64018 A1 2.07740 -0.00249 0.00000 -0.01333 -0.01398 2.06342 A2 2.08583 0.00325 0.00000 0.01740 0.01774 2.10358 A3 2.10683 -0.00093 0.00000 -0.00636 -0.00621 2.10062 A4 2.12272 0.00157 0.00000 0.00293 0.00246 2.12518 A5 2.08032 -0.00018 0.00000 0.00867 0.00891 2.08923 A6 1.66287 -0.00182 0.00000 -0.02923 -0.02893 1.63394 A7 2.03707 -0.00132 0.00000 -0.01717 -0.01697 2.02010 A8 1.59893 -0.00077 0.00000 0.01681 0.01502 1.61395 A9 1.72574 0.00252 0.00000 0.03145 0.03279 1.75853 A10 1.95384 -0.00044 0.00000 -0.00646 -0.00831 1.94553 A11 1.91438 0.00062 0.00000 0.00532 0.00628 1.92065 A12 1.92519 -0.00063 0.00000 -0.00249 -0.00236 1.92283 A13 1.91457 0.00075 0.00000 0.00579 0.00654 1.92111 A14 1.90968 -0.00044 0.00000 -0.00135 -0.00100 1.90868 A15 1.84293 0.00018 0.00000 -0.00036 -0.00065 1.84229 A16 1.95436 -0.00146 0.00000 -0.02730 -0.02977 1.92458 A17 1.89101 0.00171 0.00000 0.00199 0.00263 1.89364 A18 1.93558 -0.00111 0.00000 0.00998 0.01064 1.94622 A19 1.85346 0.00001 0.00000 -0.00354 -0.00344 1.85002 A20 1.95563 0.00124 0.00000 0.01585 0.01714 1.97276 A21 1.86870 -0.00025 0.00000 0.00339 0.00298 1.87169 A22 2.02217 0.00350 0.00000 -0.01233 -0.01308 2.00910 A23 2.06746 -0.00164 0.00000 -0.00426 -0.00392 2.06354 A24 1.73514 -0.00164 0.00000 0.01066 0.01055 1.74570 A25 2.11684 -0.00194 0.00000 0.00674 0.00690 2.12375 A26 1.68706 -0.00112 0.00000 -0.00421 -0.00496 1.68210 A27 1.65864 0.00275 0.00000 0.01756 0.01819 1.67683 A28 2.05042 -0.00090 0.00000 -0.00592 -0.00665 2.04377 A29 2.11276 -0.00086 0.00000 -0.00964 -0.00929 2.10347 A30 2.10740 0.00161 0.00000 0.01651 0.01680 2.12420 A31 2.35857 -0.00135 0.00000 -0.00767 -0.00762 2.35095 A32 1.88527 0.00736 0.00000 0.03132 0.03005 1.91532 A33 2.03928 -0.00601 0.00000 -0.02422 -0.02413 2.01514 A34 1.80393 0.00052 0.00000 0.04602 0.04780 1.85173 A35 1.82327 0.00303 0.00000 -0.00874 -0.01191 1.81136 A36 1.54990 -0.00164 0.00000 -0.00463 -0.00327 1.54663 A37 1.86981 -0.00184 0.00000 -0.01219 -0.01204 1.85777 A38 2.09745 0.00104 0.00000 -0.01172 -0.01222 2.08523 A39 2.20349 0.00002 0.00000 0.00969 0.00983 2.21332 A40 1.90354 0.00412 0.00000 0.01450 0.01170 1.91525 A41 1.69026 -0.00188 0.00000 -0.03632 -0.03501 1.65525 A42 1.56865 -0.00139 0.00000 -0.00413 -0.00313 1.56552 A43 1.86626 -0.00085 0.00000 -0.00022 -0.00025 1.86601 A44 2.19367 -0.00081 0.00000 0.00098 0.00109 2.19476 A45 2.11381 0.00134 0.00000 0.01143 0.01129 2.12510 A46 2.35102 -0.00064 0.00000 -0.00197 -0.00218 2.34883 A47 1.88764 0.00687 0.00000 0.02574 0.02500 1.91264 A48 2.04431 -0.00620 0.00000 -0.02480 -0.02504 2.01927 A49 1.91162 -0.01147 0.00000 -0.04684 -0.04678 1.86484 D1 0.51807 0.00099 0.00000 0.00415 0.00401 0.52208 D2 -2.94487 0.00100 0.00000 -0.01913 -0.01885 -2.96371 D3 -1.14289 0.00281 0.00000 0.00214 0.00406 -1.13883 D4 -2.79558 -0.00028 0.00000 -0.01140 -0.01193 -2.80752 D5 0.02467 -0.00027 0.00000 -0.03468 -0.03479 -0.01012 D6 1.82665 0.00154 0.00000 -0.01341 -0.01188 1.81476 D7 -0.08818 0.00037 0.00000 -0.03350 -0.03291 -0.12108 D8 2.88470 -0.00046 0.00000 -0.02552 -0.02547 2.85923 D9 -3.05558 0.00123 0.00000 -0.02015 -0.01942 -3.07501 D10 -0.08270 0.00040 0.00000 -0.01217 -0.01199 -0.09469 D11 -0.19706 -0.00109 0.00000 0.07136 0.07138 -0.12568 D12 1.93244 -0.00001 0.00000 0.07808 0.07844 2.01088 D13 -2.32794 0.00021 0.00000 0.07931 0.07996 -2.24798 D14 -3.02486 -0.00128 0.00000 0.08967 0.08902 -2.93585 D15 -0.89536 -0.00019 0.00000 0.09639 0.09608 -0.79928 D16 1.12744 0.00002 0.00000 0.09762 0.09760 1.22504 D17 1.49942 -0.00355 0.00000 0.04769 0.04689 1.54630 D18 -2.65427 -0.00247 0.00000 0.05441 0.05395 -2.60031 D19 -0.63146 -0.00225 0.00000 0.05564 0.05547 -0.57599 D20 -0.80183 0.00140 0.00000 0.11286 0.11306 -0.68877 D21 1.15222 0.00067 0.00000 0.11358 0.11325 1.26548 D22 -2.90987 0.00069 0.00000 0.12081 0.12058 -2.78929 D23 -2.93048 0.00007 0.00000 0.11044 0.11150 -2.81898 D24 -0.97643 -0.00065 0.00000 0.11116 0.11169 -0.86474 D25 1.24466 -0.00063 0.00000 0.11839 0.11902 1.36368 D26 1.30438 0.00128 0.00000 0.12119 0.12145 1.42583 D27 -3.02475 0.00055 0.00000 0.12191 0.12165 -2.90310 D28 -0.80366 0.00058 0.00000 0.12914 0.12898 -0.67468 D29 -0.47463 0.00204 0.00000 -0.11032 -0.10938 -0.58401 D30 1.56372 0.00227 0.00000 -0.12912 -0.12871 1.43501 D31 -2.67331 0.00237 0.00000 -0.11813 -0.11731 -2.79062 D32 -2.60402 0.00103 0.00000 -0.11677 -0.11629 -2.72032 D33 -0.56567 0.00126 0.00000 -0.13557 -0.13563 -0.70130 D34 1.48048 0.00136 0.00000 -0.12458 -0.12423 1.35626 D35 1.66509 0.00064 0.00000 -0.11881 -0.11862 1.54647 D36 -2.57974 0.00087 0.00000 -0.13761 -0.13795 -2.71769 D37 -0.53359 0.00097 0.00000 -0.12662 -0.12655 -0.66014 D38 0.90726 0.00119 0.00000 0.09267 0.09242 0.99968 D39 -2.63921 0.00057 0.00000 0.06959 0.06980 -2.56941 D40 -0.87620 0.00237 0.00000 0.09520 0.09618 -0.78002 D41 -1.15358 -0.00009 0.00000 0.10730 0.10703 -1.04655 D42 1.58314 -0.00072 0.00000 0.08422 0.08441 1.66754 D43 -2.93704 0.00109 0.00000 0.10983 0.11079 -2.82625 D44 3.09495 -0.00046 0.00000 0.09699 0.09638 -3.09185 D45 -0.45152 -0.00108 0.00000 0.07391 0.07376 -0.37776 D46 1.31149 0.00073 0.00000 0.09952 0.10014 1.41163 D47 -0.62877 -0.00090 0.00000 -0.01413 -0.01417 -0.64294 D48 2.68099 0.00017 0.00000 -0.01943 -0.01901 2.66198 D49 2.93007 -0.00039 0.00000 0.01257 0.01224 2.94231 D50 -0.04336 0.00069 0.00000 0.00728 0.00740 -0.03596 D51 1.18405 -0.00251 0.00000 -0.00719 -0.00789 1.17616 D52 -1.78937 -0.00144 0.00000 -0.01249 -0.01274 -1.80211 D53 1.19347 0.00111 0.00000 0.08501 0.08421 1.27768 D54 3.12374 0.00047 0.00000 0.07346 0.07227 -3.08718 D55 -1.04160 0.00150 0.00000 0.08186 0.08122 -0.96038 D56 -0.86044 -0.00189 0.00000 0.09651 0.09674 -0.76370 D57 1.06983 -0.00253 0.00000 0.08497 0.08479 1.15462 D58 -3.09551 -0.00150 0.00000 0.09337 0.09375 -3.00176 D59 -2.99592 -0.00025 0.00000 0.08697 0.08700 -2.90892 D60 -1.06565 -0.00089 0.00000 0.07542 0.07506 -0.99059 D61 1.05219 0.00014 0.00000 0.08382 0.08401 1.13621 D62 -1.19349 0.00175 0.00000 0.00838 0.00657 -1.18692 D63 -3.11319 -0.00116 0.00000 0.00344 0.00460 -3.10858 D64 0.49077 0.00042 0.00000 0.02745 0.02771 0.51848 D65 1.96196 0.00195 0.00000 0.06368 0.06198 2.02394 D66 0.04226 -0.00095 0.00000 0.05874 0.06002 0.10228 D67 -2.63697 0.00062 0.00000 0.08275 0.08313 -2.55384 D68 0.01332 0.00063 0.00000 -0.05072 -0.05111 -0.03779 D69 -3.11732 0.00077 0.00000 -0.00705 -0.00754 -3.12487 D70 -0.17395 -0.00076 0.00000 -0.12113 -0.12098 -0.29493 D71 -1.98403 0.00009 0.00000 -0.08575 -0.08588 -2.06991 D72 1.64481 0.00035 0.00000 -0.11414 -0.11484 1.52996 D73 1.73229 0.00037 0.00000 -0.07816 -0.07737 1.65492 D74 -0.07779 0.00123 0.00000 -0.04278 -0.04227 -0.12006 D75 -2.73213 0.00149 0.00000 -0.07117 -0.07124 -2.80337 D76 -1.90788 -0.00102 0.00000 -0.11196 -0.11098 -2.01886 D77 2.56523 -0.00017 0.00000 -0.07658 -0.07588 2.48935 D78 -0.08912 0.00009 0.00000 -0.10497 -0.10484 -0.19396 D79 1.24385 -0.00203 0.00000 -0.04244 -0.04109 1.20276 D80 -1.87347 -0.00373 0.00000 0.01380 0.01567 -1.85780 D81 -3.07828 0.00148 0.00000 -0.04065 -0.04160 -3.11988 D82 0.08758 -0.00023 0.00000 0.01559 0.01516 0.10274 D83 -0.39692 0.00054 0.00000 -0.01715 -0.01731 -0.41423 D84 2.76894 -0.00116 0.00000 0.03909 0.03945 2.80839 D85 -0.06190 0.00006 0.00000 0.02372 0.02406 -0.03784 D86 3.09907 -0.00135 0.00000 0.06842 0.06870 -3.11541 Item Value Threshold Converged? Maximum Force 0.036859 0.000450 NO RMS Force 0.005498 0.000300 NO Maximum Displacement 0.281475 0.001800 NO RMS Displacement 0.082393 0.001200 NO Predicted change in Energy=-7.680821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994033 -0.751839 -1.390029 2 6 0 -1.440282 -1.349430 -0.204982 3 6 0 -2.314166 -0.620118 0.763158 4 6 0 -2.477426 0.836536 0.375078 5 6 0 -1.228727 1.344014 -0.265517 6 6 0 -0.809179 0.631176 -1.402742 7 1 0 -0.628382 -1.370026 -2.225131 8 1 0 -1.434302 -2.447442 -0.111210 9 1 0 -3.319020 -1.117445 0.824825 10 1 0 -3.282335 0.909188 -0.412020 11 1 0 -0.956582 2.398943 -0.111837 12 1 0 -0.220637 1.108680 -2.199667 13 1 0 -2.806624 1.457504 1.243660 14 1 0 -1.882794 -0.683548 1.797890 15 6 0 1.474319 -1.041811 -0.053582 16 6 0 0.351515 -0.842137 0.886494 17 6 0 0.242234 0.530148 1.083318 18 6 0 1.393544 1.154433 0.403357 19 1 0 0.105600 -1.626343 1.602576 20 1 0 -0.263124 1.015413 1.918052 21 8 0 1.982348 -2.008583 -0.584132 22 8 0 1.792687 2.294991 0.275407 23 8 0 2.104535 0.180998 -0.302949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400210 0.000000 3 C 2.529094 1.494278 0.000000 4 C 2.799819 2.488089 1.516278 0.000000 5 C 2.390022 2.702417 2.468636 1.492362 0.000000 6 C 1.395372 2.399109 2.919220 2.446603 1.406215 7 H 1.101477 2.177293 3.511994 3.879299 3.400957 8 H 2.168937 1.102025 2.208573 3.479813 3.800159 9 H 3.231843 2.154989 1.122884 2.174533 3.408364 10 H 2.991962 2.921880 2.158048 1.128131 2.104244 11 H 3.400383 3.780601 3.423942 2.234093 1.100253 12 H 2.171448 3.392434 4.018699 3.434599 2.193756 13 H 3.886257 3.441560 2.188586 1.117322 2.186380 14 H 3.310195 2.156551 1.122843 2.165326 2.965882 15 C 2.821868 2.934698 3.898399 4.396388 3.611583 16 C 2.645981 2.158519 2.677753 3.329024 2.933181 17 C 3.047834 2.832559 2.821488 2.827017 2.155333 18 C 3.542687 3.830140 4.126209 3.884104 2.712865 19 H 3.306000 2.394514 2.751795 3.774194 3.754093 20 H 3.821100 3.389020 2.866271 2.704791 2.410049 21 O 3.329823 3.506085 4.712013 5.376279 4.653217 22 O 4.452265 4.895372 5.059842 4.513412 3.213394 23 O 3.413657 3.862323 4.615549 4.678014 3.530530 6 7 8 9 10 6 C 0.000000 7 H 2.171133 0.000000 8 H 3.396576 2.505792 0.000000 9 H 3.784050 4.074992 2.489420 0.000000 10 H 2.678679 3.940260 3.843525 2.374526 0.000000 11 H 2.193892 4.333457 4.869874 4.338598 2.778238 12 H 1.099764 2.512148 4.298912 4.868589 3.550982 13 H 3.417024 4.977165 4.355174 2.658634 1.807824 14 H 3.622872 4.269602 2.637638 1.788258 3.062552 15 C 3.135838 3.040510 3.230975 4.873748 5.153701 16 C 2.959471 3.304705 2.600300 3.681362 4.237705 17 C 2.701143 3.913370 3.619905 3.932417 3.847375 18 C 2.896167 4.167736 4.608145 5.248554 4.752770 19 H 3.868482 3.905863 2.445928 3.548505 4.686749 20 H 3.387254 4.794757 4.181020 3.883648 3.815252 21 O 3.928241 3.149054 3.477032 5.557319 6.021619 22 O 3.514850 5.054365 5.749227 6.170585 5.305549 23 O 3.146734 3.683652 4.412350 5.689708 5.436959 11 12 13 14 15 11 H 0.000000 12 H 2.562309 0.000000 13 H 2.479181 4.320360 0.000000 14 H 3.742550 4.685650 2.396818 0.000000 15 C 4.213248 3.478961 5.124050 3.850521 0.000000 16 C 3.634885 3.695597 3.922979 2.418250 1.477938 17 C 2.521498 3.365552 3.190805 2.549395 2.298180 18 C 2.708749 3.063235 4.294109 4.007154 2.244728 19 H 4.502263 4.695086 4.256757 2.209235 2.226641 20 H 2.552546 4.118994 2.668265 2.350370 3.337397 21 O 5.318521 4.144928 6.187798 4.729596 1.214177 22 O 2.778353 3.403939 4.774156 4.969790 3.368062 23 O 3.785002 3.140790 5.304805 4.589092 1.398077 16 17 18 19 20 16 C 0.000000 17 C 1.390629 0.000000 18 C 2.303375 1.475667 0.000000 19 H 1.090058 2.222329 3.290842 0.000000 20 H 2.211874 1.089793 2.249039 2.685955 0.000000 21 O 2.486555 3.500506 3.365486 2.906886 4.521905 22 O 3.505992 2.484210 1.215138 4.470403 2.926083 23 O 2.352586 2.347724 1.397123 3.300493 3.351851 21 22 23 21 O 0.000000 22 O 4.392668 0.000000 23 O 2.210941 2.213755 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 -0.923756 0.991894 1.265024 2 6 0 -1.427223 1.377913 0.016785 3 6 0 -2.327752 0.488467 -0.777443 4 6 0 -2.451663 -0.883753 -0.144387 5 6 0 -1.170020 -1.265080 0.518278 6 6 0 -0.716279 -0.367608 1.501183 7 1 0 -0.534576 1.744838 1.968491 8 1 0 -1.442739 2.444593 -0.259642 9 1 0 -3.342161 0.959224 -0.878584 10 1 0 -3.222744 -0.830507 0.677366 11 1 0 -0.887363 -2.328319 0.531901 12 1 0 -0.088314 -0.699134 2.340964 13 1 0 -2.805735 -1.644729 -0.881921 14 1 0 -1.939737 0.381150 -1.825634 15 6 0 1.483428 1.075736 -0.205137 16 6 0 0.326820 0.710835 -1.049772 17 6 0 0.231778 -0.675950 -1.009252 18 6 0 1.419602 -1.166695 -0.284105 19 1 0 0.039490 1.361385 -1.875879 20 1 0 -0.299102 -1.299073 -1.728650 21 8 0 1.996894 2.122450 0.133931 22 8 0 1.841926 -2.265894 0.015832 23 8 0 2.142850 -0.082054 0.218306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847820 0.8703655 0.6641771 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 471.2977756355 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.020189 -0.001767 -0.000424 Ang= 2.32 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) = -0.415978277400E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001688784 -0.003535907 0.004176328 2 6 0.002591178 -0.000530390 -0.003605364 3 6 -0.003537770 -0.002187169 0.000881003 4 6 0.000244029 -0.000151200 -0.000751643 5 6 0.002513731 -0.001401976 -0.010076000 6 6 -0.001976025 0.006606355 0.005641545 7 1 -0.000327463 -0.000035505 0.000827638 8 1 0.000971663 0.000156907 0.000036926 9 1 -0.000650747 0.000072314 -0.003037108 10 1 -0.002124042 0.001225283 0.002091933 11 1 -0.000591737 0.000259951 -0.001654421 12 1 -0.000462002 0.000692086 0.000500961 13 1 0.002777980 -0.000310426 0.001384826 14 1 -0.001790979 -0.001716200 0.001831500 15 6 0.007562247 -0.009963117 0.002713936 16 6 -0.009200734 -0.020476620 0.001027713 17 6 -0.006752199 0.019054297 0.013021652 18 6 -0.005027640 0.010720917 -0.006251858 19 1 -0.002606454 -0.002900308 0.001167362 20 1 0.000040337 0.002327884 0.002614896 21 8 0.005425057 -0.016034612 -0.008984204 22 8 0.006643210 0.017233934 0.001825216 23 8 0.007967144 0.000893503 -0.005382838 ------------------------------------------------------------------- Cartesian Forces: Max 0.020476620 RMS 0.006098213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028284580 RMS 0.004452988 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07734 -0.00398 0.00680 0.00897 0.01234 Eigenvalues --- 0.01428 0.01772 0.01994 0.02092 0.02315 Eigenvalues --- 0.02675 0.02954 0.03244 0.03654 0.03823 Eigenvalues --- 0.04235 0.04788 0.05168 0.05293 0.05737 Eigenvalues --- 0.06891 0.07046 0.07298 0.07405 0.07703 Eigenvalues --- 0.08177 0.08321 0.08707 0.09723 0.10352 Eigenvalues --- 0.11284 0.12521 0.13418 0.14966 0.15584 Eigenvalues --- 0.15743 0.19394 0.22048 0.24942 0.24962 Eigenvalues --- 0.27163 0.28929 0.31159 0.31188 0.31389 Eigenvalues --- 0.31397 0.31511 0.31999 0.32663 0.33372 Eigenvalues --- 0.33399 0.33782 0.33840 0.33880 0.33907 Eigenvalues --- 0.34689 0.36109 0.43383 0.45804 0.52607 Eigenvalues --- 0.62498 0.94909 0.98635 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D75 1 0.56535 0.55872 0.15268 -0.14322 -0.13898 D67 D84 D4 D1 D76 1 -0.13104 0.12887 -0.12442 -0.12387 0.11770 RFO step: Lambda0=2.174435804D-06 Lambda=-8.53320434D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07784405 RMS(Int)= 0.00284342 Iteration 2 RMS(Cart)= 0.00380488 RMS(Int)= 0.00073740 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00073738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64601 -0.00312 0.00000 -0.00913 -0.00881 2.63720 R2 2.63687 0.00592 0.00000 0.00112 0.00152 2.63839 R3 2.08149 -0.00072 0.00000 -0.00086 -0.00086 2.08063 R4 2.82378 0.00250 0.00000 -0.00008 0.00003 2.82381 R5 2.08253 -0.00015 0.00000 -0.00006 -0.00006 2.08247 R6 4.07901 0.00113 0.00000 0.01510 0.01481 4.09382 R7 2.86535 0.00354 0.00000 0.00638 0.00658 2.87193 R8 2.12194 0.00038 0.00000 0.00133 0.00133 2.12327 R9 2.12187 0.00110 0.00000 0.00142 0.00142 2.12328 R10 2.82016 0.00306 0.00000 -0.00014 -0.00008 2.82008 R11 2.13186 0.00013 0.00000 -0.00089 -0.00089 2.13097 R12 2.11143 0.00009 0.00000 0.00287 0.00287 2.11431 R13 2.65736 -0.00707 0.00000 -0.01215 -0.01211 2.64525 R14 2.07918 -0.00013 0.00000 0.00134 0.00134 2.08051 R15 4.07299 0.00147 0.00000 -0.00480 -0.00489 4.06810 R16 2.07825 -0.00031 0.00000 0.00042 0.00042 2.07868 R17 2.79290 0.01639 0.00000 0.01740 0.01700 2.80990 R18 2.29446 0.01896 0.00000 0.00908 0.00908 2.30354 R19 2.64198 0.01748 0.00000 0.01802 0.01843 2.66041 R20 2.62791 0.02828 0.00000 0.03379 0.03256 2.66047 R21 2.05991 0.00344 0.00000 0.00417 0.00417 2.06408 R22 2.78861 0.01464 0.00000 0.01975 0.01976 2.80837 R23 2.05941 0.00302 0.00000 0.00423 0.00423 2.06364 R24 2.29628 0.01817 0.00000 0.00848 0.00848 2.30476 R25 2.64018 0.01831 0.00000 0.01719 0.01787 2.65804 A1 2.06342 0.00223 0.00000 0.00569 0.00492 2.06834 A2 2.10358 -0.00163 0.00000 -0.00488 -0.00448 2.09910 A3 2.10062 -0.00035 0.00000 0.00032 0.00063 2.10125 A4 2.12518 -0.00184 0.00000 -0.00189 -0.00288 2.12230 A5 2.08923 0.00155 0.00000 -0.00253 -0.00232 2.08691 A6 1.63394 -0.00078 0.00000 0.02155 0.02170 1.65564 A7 2.02010 0.00003 0.00000 0.00230 0.00315 2.02325 A8 1.61395 0.00291 0.00000 0.00210 0.00089 1.61484 A9 1.75853 -0.00149 0.00000 -0.01831 -0.01757 1.74096 A10 1.94553 -0.00098 0.00000 0.01691 0.01372 1.95925 A11 1.92065 0.00034 0.00000 -0.01229 -0.01106 1.90959 A12 1.92283 -0.00020 0.00000 -0.00217 -0.00153 1.92130 A13 1.92111 -0.00019 0.00000 -0.00766 -0.00649 1.91462 A14 1.90868 0.00119 0.00000 0.00165 0.00243 1.91111 A15 1.84229 -0.00010 0.00000 0.00270 0.00218 1.84447 A16 1.92458 0.00267 0.00000 0.02986 0.02630 1.95088 A17 1.89364 -0.00171 0.00000 0.00054 0.00120 1.89484 A18 1.94622 -0.00007 0.00000 -0.01261 -0.01137 1.93485 A19 1.85002 -0.00024 0.00000 0.00498 0.00547 1.85549 A20 1.97276 -0.00115 0.00000 -0.01885 -0.01735 1.95541 A21 1.87169 0.00036 0.00000 -0.00344 -0.00399 1.86769 A22 2.00910 -0.00154 0.00000 0.02403 0.02306 2.03216 A23 2.06354 0.00117 0.00000 -0.00963 -0.00879 2.05475 A24 1.74570 0.00003 0.00000 -0.01570 -0.01644 1.72925 A25 2.12375 0.00032 0.00000 -0.01181 -0.01156 2.11219 A26 1.68210 0.00131 0.00000 0.00645 0.00653 1.68862 A27 1.67683 -0.00119 0.00000 0.00251 0.00289 1.67972 A28 2.04377 0.00108 0.00000 0.00645 0.00548 2.04925 A29 2.10347 0.00053 0.00000 0.00210 0.00256 2.10604 A30 2.12420 -0.00149 0.00000 -0.00918 -0.00873 2.11547 A31 2.35095 0.00054 0.00000 0.00219 0.00250 2.35345 A32 1.91532 -0.00544 0.00000 -0.00885 -0.00990 1.90541 A33 2.01514 0.00504 0.00000 0.00835 0.00869 2.02384 A34 1.85173 0.00202 0.00000 -0.03645 -0.03522 1.81650 A35 1.81136 -0.00209 0.00000 0.02223 0.02000 1.83136 A36 1.54663 0.00020 0.00000 -0.00536 -0.00446 1.54217 A37 1.85777 0.00078 0.00000 0.00633 0.00666 1.86442 A38 2.08523 -0.00153 0.00000 0.00615 0.00585 2.09108 A39 2.21332 0.00073 0.00000 -0.00367 -0.00373 2.20959 A40 1.91525 -0.00314 0.00000 -0.00527 -0.00737 1.90788 A41 1.65525 0.00010 0.00000 0.02314 0.02442 1.67967 A42 1.56552 0.00137 0.00000 -0.00227 -0.00161 1.56391 A43 1.86601 0.00143 0.00000 0.00014 0.00003 1.86604 A44 2.19476 0.00031 0.00000 0.00052 0.00051 2.19527 A45 2.12510 -0.00112 0.00000 -0.00743 -0.00731 2.11779 A46 2.34883 0.00089 0.00000 0.00117 0.00098 2.34981 A47 1.91264 -0.00529 0.00000 -0.00667 -0.00738 1.90527 A48 2.01927 0.00457 0.00000 0.00878 0.00858 2.02784 A49 1.86484 0.00885 0.00000 0.01538 0.01551 1.88035 D1 0.52208 -0.00052 0.00000 0.01404 0.01368 0.53576 D2 -2.96371 -0.00138 0.00000 0.00719 0.00735 -2.95637 D3 -1.13883 -0.00326 0.00000 -0.00174 -0.00060 -1.13942 D4 -2.80752 0.00095 0.00000 0.02084 0.02029 -2.78722 D5 -0.01012 0.00009 0.00000 0.01399 0.01396 0.00384 D6 1.81476 -0.00179 0.00000 0.00506 0.00602 1.82078 D7 -0.12108 0.00057 0.00000 0.03401 0.03421 -0.08687 D8 2.85923 0.00124 0.00000 0.02882 0.02876 2.88799 D9 -3.07501 -0.00075 0.00000 0.02781 0.02816 -3.04685 D10 -0.09469 -0.00008 0.00000 0.02261 0.02271 -0.07198 D11 -0.12568 -0.00051 0.00000 -0.10395 -0.10394 -0.22962 D12 2.01088 -0.00118 0.00000 -0.11074 -0.11065 1.90023 D13 -2.24798 -0.00122 0.00000 -0.11594 -0.11532 -2.36330 D14 -2.93585 0.00002 0.00000 -0.09650 -0.09686 -3.03270 D15 -0.79928 -0.00065 0.00000 -0.10329 -0.10357 -0.90285 D16 1.22504 -0.00069 0.00000 -0.10848 -0.10824 1.11680 D17 1.54630 0.00021 0.00000 -0.07739 -0.07809 1.46822 D18 -2.60031 -0.00046 0.00000 -0.08418 -0.08480 -2.68512 D19 -0.57599 -0.00050 0.00000 -0.08937 -0.08947 -0.66546 D20 -0.68877 -0.00277 0.00000 -0.09286 -0.09243 -0.78120 D21 1.26548 -0.00199 0.00000 -0.09061 -0.09075 1.17472 D22 -2.78929 -0.00151 0.00000 -0.09246 -0.09272 -2.88201 D23 -2.81898 -0.00114 0.00000 -0.09312 -0.09175 -2.91073 D24 -0.86474 -0.00037 0.00000 -0.09087 -0.09007 -0.95481 D25 1.36368 0.00012 0.00000 -0.09272 -0.09204 1.27164 D26 1.42583 -0.00165 0.00000 -0.09333 -0.09271 1.33312 D27 -2.90310 -0.00087 0.00000 -0.09108 -0.09104 -2.99414 D28 -0.67468 -0.00039 0.00000 -0.09294 -0.09301 -0.76769 D29 -0.58401 0.00134 0.00000 0.13939 0.13999 -0.44402 D30 1.43501 0.00154 0.00000 0.16207 0.16216 1.59716 D31 -2.79062 0.00087 0.00000 0.15078 0.15142 -2.63921 D32 -2.72032 0.00170 0.00000 0.14884 0.14931 -2.57101 D33 -0.70130 0.00190 0.00000 0.17151 0.17147 -0.52982 D34 1.35626 0.00123 0.00000 0.16023 0.16074 1.51699 D35 1.54647 0.00125 0.00000 0.14897 0.14895 1.69543 D36 -2.71769 0.00145 0.00000 0.17164 0.17112 -2.54657 D37 -0.66014 0.00078 0.00000 0.16035 0.16038 -0.49976 D38 0.99968 -0.00174 0.00000 -0.10273 -0.10306 0.89662 D39 -2.56941 -0.00179 0.00000 -0.09951 -0.09948 -2.66889 D40 -0.78002 -0.00282 0.00000 -0.10870 -0.10817 -0.88819 D41 -1.04655 -0.00095 0.00000 -0.12149 -0.12164 -1.16818 D42 1.66754 -0.00100 0.00000 -0.11826 -0.11806 1.54949 D43 -2.82625 -0.00203 0.00000 -0.12746 -0.12675 -2.95300 D44 -3.09185 -0.00061 0.00000 -0.11023 -0.11088 3.08046 D45 -0.37776 -0.00066 0.00000 -0.10701 -0.10730 -0.48505 D46 1.41163 -0.00169 0.00000 -0.11620 -0.11599 1.29564 D47 -0.64294 0.00102 0.00000 0.00819 0.00847 -0.63447 D48 2.66198 0.00014 0.00000 0.01231 0.01282 2.67480 D49 2.94231 0.00087 0.00000 0.00382 0.00362 2.94593 D50 -0.03596 -0.00001 0.00000 0.00794 0.00798 -0.02798 D51 1.17616 0.00137 0.00000 -0.00060 -0.00128 1.17488 D52 -1.80211 0.00049 0.00000 0.00352 0.00308 -1.79903 D53 1.27768 -0.00113 0.00000 -0.05880 -0.05993 1.21775 D54 -3.08718 -0.00024 0.00000 -0.05028 -0.05152 -3.13870 D55 -0.96038 -0.00123 0.00000 -0.05689 -0.05776 -1.01814 D56 -0.76370 0.00012 0.00000 -0.08201 -0.08190 -0.84560 D57 1.15462 0.00102 0.00000 -0.07349 -0.07349 1.08113 D58 -3.00176 0.00003 0.00000 -0.08010 -0.07973 -3.08150 D59 -2.90892 -0.00023 0.00000 -0.07169 -0.07194 -2.98086 D60 -0.99059 0.00067 0.00000 -0.06317 -0.06354 -1.05413 D61 1.13621 -0.00032 0.00000 -0.06978 -0.06978 1.06643 D62 -1.18692 -0.00024 0.00000 -0.00554 -0.00694 -1.19387 D63 -3.10858 0.00094 0.00000 -0.01781 -0.01719 -3.12577 D64 0.51848 0.00068 0.00000 -0.03196 -0.03166 0.48682 D65 2.02394 -0.00295 0.00000 -0.03852 -0.04011 1.98384 D66 0.10228 -0.00178 0.00000 -0.05080 -0.05035 0.05193 D67 -2.55384 -0.00204 0.00000 -0.06494 -0.06483 -2.61867 D68 -0.03779 -0.00010 0.00000 0.03253 0.03212 -0.00567 D69 -3.12487 -0.00214 0.00000 0.00669 0.00607 -3.11879 D70 -0.29493 -0.00013 0.00000 0.09876 0.09897 -0.19595 D71 -2.06991 0.00035 0.00000 0.07459 0.07423 -1.99568 D72 1.52996 -0.00074 0.00000 0.09157 0.09093 1.62089 D73 1.65492 0.00155 0.00000 0.06995 0.07069 1.72561 D74 -0.12006 0.00203 0.00000 0.04577 0.04594 -0.07412 D75 -2.80337 0.00094 0.00000 0.06275 0.06264 -2.74073 D76 -2.01886 0.00100 0.00000 0.08940 0.09028 -1.92857 D77 2.48935 0.00149 0.00000 0.06523 0.06554 2.55489 D78 -0.19396 0.00039 0.00000 0.08220 0.08223 -0.11173 D79 1.20276 0.00314 0.00000 0.02294 0.02411 1.22687 D80 -1.85780 0.00027 0.00000 -0.03167 -0.03020 -1.88800 D81 -3.11988 0.00013 0.00000 0.02575 0.02523 -3.09465 D82 0.10274 -0.00274 0.00000 -0.02886 -0.02908 0.07367 D83 -0.41423 0.00159 0.00000 0.01204 0.01182 -0.40241 D84 2.80839 -0.00128 0.00000 -0.04258 -0.04249 2.76590 D85 -0.03784 0.00150 0.00000 -0.00344 -0.00298 -0.04083 D86 -3.11541 -0.00068 0.00000 -0.04636 -0.04582 3.12195 Item Value Threshold Converged? Maximum Force 0.028285 0.000450 NO RMS Force 0.004453 0.000300 NO Maximum Displacement 0.313491 0.001800 NO RMS Displacement 0.077763 0.001200 NO Predicted change in Energy=-6.925850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970837 -0.727531 -1.404559 2 6 0 -1.408868 -1.352278 -0.236068 3 6 0 -2.338508 -0.670826 0.714885 4 6 0 -2.465465 0.816487 0.429481 5 6 0 -1.257573 1.352232 -0.264057 6 6 0 -0.838283 0.662334 -1.407601 7 1 0 -0.575726 -1.326599 -2.239576 8 1 0 -1.353516 -2.449710 -0.152560 9 1 0 -3.350884 -1.154987 0.658933 10 1 0 -3.331428 0.974188 -0.275402 11 1 0 -1.016478 2.417260 -0.123691 12 1 0 -0.280207 1.170952 -2.207497 13 1 0 -2.698014 1.383350 1.365640 14 1 0 -1.987912 -0.821323 1.771718 15 6 0 1.478587 -1.093171 0.022031 16 6 0 0.334861 -0.807346 0.928213 17 6 0 0.259730 0.592268 1.060539 18 6 0 1.417831 1.159260 0.321699 19 1 0 0.031949 -1.548889 1.670776 20 1 0 -0.204375 1.131252 1.889176 21 8 0 1.978554 -2.105162 -0.438213 22 8 0 1.854320 2.284437 0.145793 23 8 0 2.111415 0.117107 -0.319640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395548 0.000000 3 C 2.523051 1.494296 0.000000 4 C 2.825174 2.502578 1.519761 0.000000 5 C 2.389221 2.708884 2.493895 1.492320 0.000000 6 C 1.396175 2.399317 2.921120 2.458933 1.399806 7 H 1.101021 2.169984 3.502325 3.909961 3.397606 8 H 2.163296 1.101995 2.210679 3.499035 3.804787 9 H 3.178891 2.147412 1.123587 2.173322 3.394114 10 H 3.121415 3.018316 2.161627 1.127662 2.108061 11 H 3.395941 3.791572 3.462260 2.228909 1.100960 12 H 2.173918 3.395159 4.021078 3.443058 2.182903 13 H 3.887540 3.422139 2.184574 1.118842 2.175259 14 H 3.336461 2.156017 1.123593 2.170733 3.066287 15 C 2.858064 2.910523 3.902389 4.400949 3.680818 16 C 2.674518 2.166354 2.685339 3.275270 2.936176 17 C 3.054975 2.871701 2.909591 2.806278 2.152745 18 C 3.499383 3.822192 4.196891 3.899884 2.745567 19 H 3.337349 2.398054 2.702552 3.656897 3.717923 20 H 3.858916 3.483588 3.030011 2.709671 2.407171 21 O 3.395673 3.475963 4.692972 5.388713 4.738821 22 O 4.411015 4.901011 5.161129 4.571203 3.274273 23 O 3.375016 3.815555 4.636043 4.690218 3.588691 6 7 8 9 10 6 C 0.000000 7 H 2.171860 0.000000 8 H 3.394910 2.494388 0.000000 9 H 3.726444 4.016504 2.514818 0.000000 10 H 2.755884 4.092125 3.956046 2.325241 0.000000 11 H 2.181729 4.322928 4.878711 4.338537 2.732117 12 H 1.099989 2.515179 4.299298 4.801612 3.616857 13 H 3.416040 4.984528 4.336468 2.714559 1.806004 14 H 3.692012 4.282528 2.599413 1.790898 3.036379 15 C 3.239372 3.064238 3.145074 4.871679 5.243919 16 C 2.998709 3.336717 2.591534 3.711884 4.250203 17 C 2.702269 3.907787 3.650726 4.031218 3.850586 18 C 2.885734 4.088263 4.574927 5.311319 4.790224 19 H 3.888858 3.963526 2.460802 3.552822 4.633123 20 H 3.389758 4.819287 4.279311 4.079327 3.806380 21 O 4.066118 3.221089 3.361994 5.523538 6.140424 22 O 3.506332 4.963335 5.726376 6.259961 5.365272 23 O 3.190869 3.604326 4.315346 5.693201 5.510089 11 12 13 14 15 11 H 0.000000 12 H 2.537248 0.000000 13 H 2.472780 4.319516 0.000000 14 H 3.876168 4.766505 2.351538 0.000000 15 C 4.309259 3.631860 5.038099 3.892547 0.000000 16 C 3.651123 3.758278 3.766805 2.471228 1.486934 17 C 2.522242 3.362510 3.076873 2.748801 2.324826 18 C 2.776112 3.046359 4.252083 4.198136 2.273090 19 H 4.477684 4.747208 4.017939 2.149274 2.240268 20 H 2.522888 4.097568 2.560445 2.647140 3.356584 21 O 5.433364 4.354916 6.106873 4.718568 1.218982 22 O 2.886477 3.366606 4.798305 5.201165 3.400695 23 O 3.887520 3.224043 5.251109 4.696691 1.407829 16 17 18 19 20 16 C 0.000000 17 C 1.407861 0.000000 18 C 2.325559 1.486124 0.000000 19 H 1.092265 2.238041 3.327875 0.000000 20 H 2.229885 1.092034 2.255953 2.699390 0.000000 21 O 2.500635 3.532243 3.398283 2.923448 4.544920 22 O 3.532713 2.498583 1.219626 4.510100 2.933845 23 O 2.359639 2.357840 1.406577 3.325880 3.357118 21 22 23 21 O 0.000000 22 O 4.430020 0.000000 23 O 2.229392 2.231601 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 -0.901017 0.890755 1.334438 2 6 0 -1.387654 1.383311 0.122775 3 6 0 -2.348653 0.600061 -0.711444 4 6 0 -2.454851 -0.847535 -0.261043 5 6 0 -1.217753 -1.301655 0.439230 6 6 0 -0.759378 -0.490177 1.483669 7 1 0 -0.478056 1.578236 2.083251 8 1 0 -1.342712 2.465210 -0.081840 9 1 0 -3.361272 1.085107 -0.669238 10 1 0 -3.292066 -0.929400 0.489951 11 1 0 -0.975281 -2.375081 0.406420 12 1 0 -0.167696 -0.907226 2.311895 13 1 0 -2.719467 -1.513662 -1.120148 14 1 0 -2.039880 0.635191 -1.791207 15 6 0 1.489391 1.104239 -0.217625 16 6 0 0.313607 0.718647 -1.042138 17 6 0 0.242585 -0.687219 -1.018230 18 6 0 1.431874 -1.167573 -0.267620 19 1 0 -0.022423 1.374071 -1.848702 20 1 0 -0.249465 -1.314438 -1.764568 21 8 0 2.000046 2.161541 0.109883 22 8 0 1.882127 -2.265842 0.012674 23 8 0 2.142754 -0.060090 0.228957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677131 0.8625223 0.6553014 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5758431202 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.018456 0.000829 0.000910 Ang= -2.12 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) = -0.476944461458E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 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 -0.000512617 -0.001427772 0.000985975 2 6 0.001050782 0.000227964 0.000787426 3 6 -0.000820161 -0.000646376 -0.000082085 4 6 0.000351001 -0.000238063 -0.000439973 5 6 0.000944174 -0.000688237 -0.003443862 6 6 -0.000380925 0.002395423 0.002369040 7 1 -0.000026305 0.000134241 0.000067368 8 1 0.000389397 -0.000042175 0.000382642 9 1 -0.000309618 0.000266325 -0.002294306 10 1 -0.001089553 0.000917490 0.001442938 11 1 -0.000796807 0.000291922 -0.000995770 12 1 -0.000310191 0.000050431 -0.000044857 13 1 0.002061040 -0.000432198 0.000832010 14 1 -0.000868219 -0.000858784 0.000527365 15 6 0.003073746 -0.001058552 0.002244326 16 6 -0.003112308 -0.002349749 -0.001103976 17 6 -0.000346939 0.002214666 0.003029498 18 6 -0.002613383 0.001841151 -0.003213358 19 1 -0.000783500 -0.000598828 0.000213011 20 1 0.000168282 0.000391150 0.000588588 21 8 0.000873075 -0.003576709 -0.002005779 22 8 0.001762496 0.003397541 0.000450030 23 8 0.001296533 -0.000210861 -0.000296254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576709 RMS 0.001486091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285705 RMS 0.000908893 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07778 -0.00879 0.00272 0.00842 0.01221 Eigenvalues --- 0.01412 0.01709 0.01994 0.02089 0.02307 Eigenvalues --- 0.02499 0.02945 0.03211 0.03688 0.03770 Eigenvalues --- 0.04199 0.04737 0.05138 0.05252 0.05613 Eigenvalues --- 0.06914 0.07029 0.07346 0.07444 0.07880 Eigenvalues --- 0.08397 0.08431 0.08646 0.09766 0.10513 Eigenvalues --- 0.11332 0.12713 0.13254 0.14951 0.15579 Eigenvalues --- 0.15746 0.19715 0.22110 0.24992 0.25024 Eigenvalues --- 0.27160 0.29181 0.31160 0.31191 0.31390 Eigenvalues --- 0.31409 0.31566 0.32175 0.32680 0.33373 Eigenvalues --- 0.33398 0.33790 0.33840 0.33880 0.33908 Eigenvalues --- 0.34954 0.36113 0.43432 0.45796 0.54564 Eigenvalues --- 0.62906 0.94910 0.99963 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D75 1 0.56816 0.55561 0.15160 -0.14531 -0.13864 D67 D84 D4 D1 D76 1 -0.13354 0.12986 -0.12369 -0.12292 0.11745 RFO step: Lambda0=2.632278952D-07 Lambda=-9.12896378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06813531 RMS(Int)= 0.00224041 Iteration 2 RMS(Cart)= 0.00284111 RMS(Int)= 0.00082247 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00082246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 -0.00056 0.00000 -0.00479 -0.00484 2.63236 R2 2.63839 0.00180 0.00000 0.01143 0.01092 2.64931 R3 2.08063 -0.00013 0.00000 -0.00087 -0.00087 2.07976 R4 2.82381 -0.00037 0.00000 0.00411 0.00417 2.82798 R5 2.08247 0.00009 0.00000 0.00294 0.00294 2.08541 R6 4.09382 -0.00019 0.00000 -0.03891 -0.03863 4.05519 R7 2.87193 0.00055 0.00000 0.00480 0.00527 2.87720 R8 2.12327 0.00028 0.00000 0.00515 0.00515 2.12842 R9 2.12328 0.00034 0.00000 0.00158 0.00158 2.12486 R10 2.82008 0.00049 0.00000 -0.00462 -0.00426 2.81582 R11 2.13097 0.00006 0.00000 0.00018 0.00018 2.13116 R12 2.11431 0.00005 0.00000 0.00210 0.00210 2.11641 R13 2.64525 -0.00267 0.00000 -0.02462 -0.02501 2.62024 R14 2.08051 -0.00002 0.00000 -0.00017 -0.00017 2.08034 R15 4.06810 0.00027 0.00000 0.07741 0.07710 4.14520 R16 2.07868 -0.00010 0.00000 -0.00082 -0.00082 2.07785 R17 2.80990 0.00336 0.00000 0.02219 0.02207 2.83197 R18 2.30354 0.00408 0.00000 0.01168 0.01168 2.31522 R19 2.66041 0.00267 0.00000 0.00967 0.00958 2.66999 R20 2.66047 0.00429 0.00000 0.00518 0.00524 2.66571 R21 2.06408 0.00077 0.00000 0.00534 0.00534 2.06943 R22 2.80837 0.00252 0.00000 0.00696 0.00709 2.81545 R23 2.06364 0.00057 0.00000 0.00088 0.00088 2.06453 R24 2.30476 0.00370 0.00000 0.01028 0.01028 2.31504 R25 2.65804 0.00306 0.00000 0.01514 0.01520 2.67325 A1 2.06834 0.00050 0.00000 -0.00971 -0.01003 2.05832 A2 2.09910 -0.00014 0.00000 0.01363 0.01358 2.11267 A3 2.10125 -0.00029 0.00000 -0.00767 -0.00758 2.09367 A4 2.12230 -0.00053 0.00000 -0.01164 -0.01226 2.11004 A5 2.08691 0.00047 0.00000 0.02574 0.02467 2.11158 A6 1.65564 -0.00015 0.00000 -0.01158 -0.01105 1.64459 A7 2.02325 -0.00001 0.00000 -0.03421 -0.03445 1.98880 A8 1.61484 0.00054 0.00000 0.04961 0.04815 1.66298 A9 1.74096 -0.00021 0.00000 0.02142 0.02307 1.76403 A10 1.95925 -0.00005 0.00000 0.02200 0.01990 1.97915 A11 1.90959 0.00006 0.00000 -0.01829 -0.01750 1.89209 A12 1.92130 -0.00047 0.00000 -0.01785 -0.01752 1.90378 A13 1.91462 -0.00019 0.00000 -0.01098 -0.00961 1.90501 A14 1.91111 0.00038 0.00000 0.00987 0.01002 1.92114 A15 1.84447 0.00028 0.00000 0.01459 0.01413 1.85860 A16 1.95088 0.00068 0.00000 0.00625 0.00335 1.95423 A17 1.89484 -0.00034 0.00000 0.00424 0.00542 1.90026 A18 1.93485 -0.00011 0.00000 -0.00585 -0.00548 1.92937 A19 1.85549 -0.00005 0.00000 0.01160 0.01216 1.86765 A20 1.95541 -0.00035 0.00000 -0.01394 -0.01284 1.94257 A21 1.86769 0.00014 0.00000 -0.00124 -0.00162 1.86608 A22 2.03216 -0.00010 0.00000 0.02445 0.02427 2.05643 A23 2.05475 0.00010 0.00000 -0.01203 -0.01059 2.04416 A24 1.72925 -0.00052 0.00000 -0.05630 -0.05749 1.67176 A25 2.11219 0.00001 0.00000 -0.01770 -0.01878 2.09341 A26 1.68862 0.00036 0.00000 0.01711 0.01747 1.70609 A27 1.67972 0.00012 0.00000 0.04873 0.04973 1.72944 A28 2.04925 0.00009 0.00000 0.01442 0.01388 2.06313 A29 2.10604 0.00005 0.00000 -0.01227 -0.01209 2.09395 A30 2.11547 -0.00012 0.00000 -0.00168 -0.00136 2.11412 A31 2.35345 0.00002 0.00000 -0.00286 -0.00248 2.35097 A32 1.90541 -0.00102 0.00000 -0.00471 -0.00554 1.89987 A33 2.02384 0.00102 0.00000 0.00786 0.00827 2.03211 A34 1.81650 0.00097 0.00000 0.05416 0.05506 1.87156 A35 1.83136 -0.00041 0.00000 0.00923 0.00674 1.83810 A36 1.54217 -0.00013 0.00000 -0.02596 -0.02430 1.51786 A37 1.86442 0.00003 0.00000 -0.00506 -0.00483 1.85959 A38 2.09108 -0.00040 0.00000 -0.03315 -0.03292 2.05816 A39 2.20959 0.00019 0.00000 0.02187 0.02106 2.23065 A40 1.90788 -0.00030 0.00000 -0.02687 -0.02883 1.87904 A41 1.67967 -0.00037 0.00000 -0.04345 -0.04198 1.63770 A42 1.56391 0.00011 0.00000 -0.01862 -0.01752 1.54639 A43 1.86604 0.00046 0.00000 0.01321 0.01219 1.87823 A44 2.19527 -0.00001 0.00000 0.01344 0.01168 2.20695 A45 2.11779 -0.00022 0.00000 0.01567 0.01408 2.13188 A46 2.34981 0.00026 0.00000 0.00617 0.00620 2.35601 A47 1.90527 -0.00100 0.00000 -0.00863 -0.00933 1.89593 A48 2.02784 0.00077 0.00000 0.00328 0.00333 2.03117 A49 1.88035 0.00163 0.00000 0.00834 0.00721 1.88757 D1 0.53576 -0.00016 0.00000 0.02608 0.02580 0.56155 D2 -2.95637 -0.00040 0.00000 -0.04764 -0.04842 -3.00479 D3 -1.13942 -0.00062 0.00000 -0.02362 -0.02221 -1.16164 D4 -2.78722 0.00023 0.00000 0.00202 0.00143 -2.78579 D5 0.00384 -0.00001 0.00000 -0.07171 -0.07279 -0.06895 D6 1.82078 -0.00024 0.00000 -0.04768 -0.04658 1.77420 D7 -0.08687 0.00031 0.00000 0.00730 0.00709 -0.07978 D8 2.88799 0.00044 0.00000 0.01036 0.00999 2.89798 D9 -3.04685 -0.00009 0.00000 0.02910 0.02890 -3.01795 D10 -0.07198 0.00004 0.00000 0.03217 0.03180 -0.04019 D11 -0.22962 -0.00040 0.00000 -0.09182 -0.09209 -0.32171 D12 1.90023 -0.00063 0.00000 -0.10387 -0.10348 1.79675 D13 -2.36330 -0.00052 0.00000 -0.10692 -0.10602 -2.46932 D14 -3.03270 -0.00027 0.00000 -0.03183 -0.03369 -3.06639 D15 -0.90285 -0.00050 0.00000 -0.04388 -0.04508 -0.94793 D16 1.11680 -0.00039 0.00000 -0.04692 -0.04762 1.06919 D17 1.46822 -0.00031 0.00000 -0.07588 -0.07705 1.39116 D18 -2.68512 -0.00054 0.00000 -0.08793 -0.08844 -2.77356 D19 -0.66546 -0.00043 0.00000 -0.09098 -0.09098 -0.75644 D20 -0.78120 -0.00078 0.00000 0.06855 0.06862 -0.71258 D21 1.17472 -0.00053 0.00000 0.08755 0.08859 1.26331 D22 -2.88201 -0.00044 0.00000 0.10388 0.10417 -2.77784 D23 -2.91073 -0.00030 0.00000 0.07518 0.07591 -2.83482 D24 -0.95481 -0.00005 0.00000 0.09418 0.09588 -0.85893 D25 1.27164 0.00004 0.00000 0.11051 0.11146 1.38310 D26 1.33312 -0.00037 0.00000 0.09662 0.09609 1.42921 D27 -2.99414 -0.00012 0.00000 0.11562 0.11606 -2.87808 D28 -0.76769 -0.00004 0.00000 0.13195 0.13164 -0.63605 D29 -0.44402 0.00093 0.00000 0.11639 0.11676 -0.32726 D30 1.59716 0.00105 0.00000 0.13682 0.13711 1.73428 D31 -2.63921 0.00096 0.00000 0.13450 0.13525 -2.50396 D32 -2.57101 0.00101 0.00000 0.13256 0.13255 -2.43846 D33 -0.52982 0.00114 0.00000 0.15299 0.15290 -0.37692 D34 1.51699 0.00104 0.00000 0.15067 0.15104 1.66803 D35 1.69543 0.00057 0.00000 0.11561 0.11534 1.81076 D36 -2.54657 0.00070 0.00000 0.13604 0.13568 -2.41089 D37 -0.49976 0.00060 0.00000 0.13372 0.13382 -0.36594 D38 0.89662 -0.00076 0.00000 -0.08864 -0.08836 0.80826 D39 -2.66889 -0.00073 0.00000 -0.10553 -0.10510 -2.77399 D40 -0.88819 -0.00086 0.00000 -0.08435 -0.08262 -0.97081 D41 -1.16818 -0.00070 0.00000 -0.10427 -0.10441 -1.27259 D42 1.54949 -0.00067 0.00000 -0.12116 -0.12114 1.42834 D43 -2.95300 -0.00080 0.00000 -0.09998 -0.09866 -3.05166 D44 3.08046 -0.00065 0.00000 -0.10234 -0.10284 2.97762 D45 -0.48505 -0.00062 0.00000 -0.11923 -0.11958 -0.60464 D46 1.29564 -0.00075 0.00000 -0.09805 -0.09710 1.19855 D47 -0.63447 0.00029 0.00000 0.01536 0.01573 -0.61874 D48 2.67480 0.00014 0.00000 0.01333 0.01385 2.68866 D49 2.94593 0.00024 0.00000 0.03089 0.03042 2.97635 D50 -0.02798 0.00009 0.00000 0.02887 0.02855 0.00056 D51 1.17488 -0.00013 0.00000 -0.03380 -0.03485 1.14003 D52 -1.79903 -0.00028 0.00000 -0.03582 -0.03673 -1.83575 D53 1.21775 -0.00014 0.00000 0.11326 0.11197 1.32972 D54 -3.13870 0.00014 0.00000 0.10298 0.10255 -3.03615 D55 -1.01814 -0.00010 0.00000 0.11391 0.11354 -0.90461 D56 -0.84560 -0.00001 0.00000 0.09612 0.09556 -0.75004 D57 1.08113 0.00026 0.00000 0.08584 0.08614 1.16727 D58 -3.08150 0.00003 0.00000 0.09677 0.09712 -2.98437 D59 -2.98086 -0.00013 0.00000 0.10061 0.09914 -2.88172 D60 -1.05413 0.00015 0.00000 0.09033 0.08972 -0.96441 D61 1.06643 -0.00008 0.00000 0.10126 0.10071 1.16713 D62 -1.19387 0.00015 0.00000 0.07072 0.06968 -1.12418 D63 -3.12577 0.00020 0.00000 0.03975 0.04030 -3.08548 D64 0.48682 0.00046 0.00000 0.06196 0.06168 0.54849 D65 1.98384 -0.00084 0.00000 0.05992 0.05853 2.04237 D66 0.05193 -0.00080 0.00000 0.02895 0.02914 0.08107 D67 -2.61867 -0.00054 0.00000 0.05115 0.05052 -2.56814 D68 -0.00567 0.00008 0.00000 -0.06804 -0.06867 -0.07434 D69 -3.11879 -0.00069 0.00000 -0.07637 -0.07733 3.08706 D70 -0.19595 -0.00017 0.00000 -0.09718 -0.09662 -0.29257 D71 -1.99568 0.00016 0.00000 -0.04317 -0.04329 -2.03897 D72 1.62089 -0.00028 0.00000 -0.13729 -0.13792 1.48297 D73 1.72561 0.00074 0.00000 -0.03483 -0.03391 1.69170 D74 -0.07412 0.00108 0.00000 0.01918 0.01942 -0.05470 D75 -2.74073 0.00064 0.00000 -0.07494 -0.07521 -2.81594 D76 -1.92857 0.00025 0.00000 -0.07919 -0.07834 -2.00691 D77 2.55489 0.00058 0.00000 -0.02518 -0.02501 2.52988 D78 -0.11173 0.00014 0.00000 -0.11930 -0.11964 -0.23137 D79 1.22687 0.00053 0.00000 0.02087 0.02208 1.24895 D80 -1.88800 -0.00079 0.00000 -0.02028 -0.01877 -1.90677 D81 -3.09465 0.00019 0.00000 -0.02099 -0.02156 -3.11620 D82 0.07367 -0.00113 0.00000 -0.06215 -0.06241 0.01126 D83 -0.40241 0.00066 0.00000 0.06734 0.06735 -0.33506 D84 2.76590 -0.00066 0.00000 0.02619 0.02650 2.79240 D85 -0.04083 0.00061 0.00000 0.08055 0.08100 0.04018 D86 3.12195 -0.00043 0.00000 0.04782 0.04866 -3.11257 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.278747 0.001800 NO RMS Displacement 0.068279 0.001200 NO Predicted change in Energy=-4.786181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981342 -0.787263 -1.388729 2 6 0 -1.415247 -1.368631 -0.199549 3 6 0 -2.364328 -0.648696 0.706246 4 6 0 -2.428105 0.850251 0.446936 5 6 0 -1.242892 1.335097 -0.314968 6 6 0 -0.846365 0.607660 -1.426804 7 1 0 -0.569947 -1.401681 -2.203888 8 1 0 -1.417168 -2.464619 -0.070571 9 1 0 -3.391032 -1.091250 0.569860 10 1 0 -3.337859 1.073523 -0.181029 11 1 0 -1.008295 2.408618 -0.248398 12 1 0 -0.296823 1.084096 -2.251443 13 1 0 -2.550507 1.410671 1.408834 14 1 0 -2.072142 -0.843474 1.774436 15 6 0 1.520893 -1.050807 -0.014401 16 6 0 0.350117 -0.828083 0.894179 17 6 0 0.254098 0.565374 1.091511 18 6 0 1.397126 1.201532 0.378408 19 1 0 0.087963 -1.625336 1.597664 20 1 0 -0.282257 1.071312 1.897681 21 8 0 2.024626 -2.033009 -0.545959 22 8 0 1.801045 2.349874 0.240774 23 8 0 2.157613 0.188146 -0.250770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392987 0.000000 3 C 2.514114 1.496504 0.000000 4 C 2.853811 2.523344 1.522547 0.000000 5 C 2.392861 2.711674 2.497184 1.490068 0.000000 6 C 1.401955 2.394893 2.903884 2.464073 1.386571 7 H 1.100563 2.175546 3.500809 3.943452 3.392761 8 H 2.177384 1.103552 2.190464 3.504022 3.811554 9 H 3.120109 2.138377 1.126311 2.170660 3.359254 10 H 3.236392 3.108198 2.168192 1.127759 2.115478 11 H 3.393337 3.799422 3.478122 2.219878 1.100870 12 H 2.171366 3.387775 4.003132 3.446490 2.169789 13 H 3.888387 3.405912 2.183869 1.119956 2.164963 14 H 3.346433 2.145674 1.124429 2.181208 3.130405 15 C 2.866952 2.959090 3.971897 4.406977 3.663522 16 C 2.643127 2.145913 2.726849 3.276484 2.946025 17 C 3.083428 2.862503 2.911795 2.773238 2.193545 18 C 3.568640 3.853468 4.204682 3.841938 2.732820 19 H 3.280902 2.357013 2.786069 3.712588 3.767427 20 H 3.839728 3.411065 2.951773 2.599653 2.426566 21 O 3.361248 3.520529 4.769408 5.396837 4.698316 22 O 4.498732 4.936163 5.153486 4.491891 3.256406 23 O 3.478421 3.897629 4.697247 4.685509 3.589298 6 7 8 9 10 6 C 0.000000 7 H 2.172030 0.000000 8 H 3.406476 2.529557 0.000000 9 H 3.653531 3.968445 2.488459 0.000000 10 H 2.824275 4.228466 4.027369 2.291921 0.000000 11 H 2.158312 4.305167 4.893591 4.312315 2.685868 12 H 1.099553 2.501189 4.313323 4.718688 3.678944 13 H 3.404375 4.988356 4.300113 2.769471 1.805895 14 H 3.722399 4.288967 2.541880 1.803293 3.016746 15 C 3.217034 3.047717 3.261016 4.946717 5.305471 16 C 2.979915 3.282309 2.594665 3.764390 4.286414 17 C 2.748585 3.925304 3.650263 4.037759 3.844442 18 C 2.940191 4.161051 4.643543 5.312246 4.769637 19 H 3.873841 3.864539 2.398504 3.666747 4.709973 20 H 3.403732 4.798054 4.202957 4.013012 3.695639 21 O 3.998951 3.143105 3.501175 5.609038 6.208056 22 O 3.581188 5.066768 5.799412 6.237572 5.311810 23 O 3.253142 3.712385 4.455187 5.753064 5.566774 11 12 13 14 15 11 H 0.000000 12 H 2.504543 0.000000 13 H 2.474012 4.310844 0.000000 14 H 3.974887 4.803643 2.333167 0.000000 15 C 4.291756 3.586957 4.965962 4.019059 0.000000 16 C 3.691477 3.737633 3.700069 2.577290 1.498614 17 C 2.605100 3.427525 2.946360 2.804038 2.332349 18 C 2.763330 3.130394 4.085257 4.262249 2.289683 19 H 4.569739 4.722786 4.026726 2.304042 2.232069 20 H 2.630813 4.149169 2.345015 2.623982 3.377988 21 O 5.386576 4.244307 6.050785 4.856206 1.225162 22 O 2.852215 3.494909 4.602442 5.248921 3.421730 23 O 3.866972 3.290847 5.139577 4.801721 1.412900 16 17 18 19 20 16 C 0.000000 17 C 1.410632 0.000000 18 C 2.341279 1.489875 0.000000 19 H 1.095093 2.254551 3.345397 0.000000 20 H 2.239333 1.092502 2.268364 2.738427 0.000000 21 O 2.515915 3.545091 3.422056 2.917531 4.574920 22 O 3.554089 2.510227 1.225065 4.536309 2.953000 23 O 2.368686 2.359531 1.414623 3.314948 3.368796 21 22 23 21 O 0.000000 22 O 4.458543 0.000000 23 O 2.244628 2.245401 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 -0.939708 1.001942 1.268945 2 6 0 -1.428740 1.382172 0.021273 3 6 0 -2.388378 0.510434 -0.726185 4 6 0 -2.403567 -0.930995 -0.236084 5 6 0 -1.180887 -1.266537 0.546712 6 6 0 -0.766546 -0.366965 1.517109 7 1 0 -0.517516 1.744092 1.963355 8 1 0 -1.464099 2.444508 -0.275407 9 1 0 -3.421284 0.947157 -0.621520 10 1 0 -3.285383 -1.072998 0.452448 11 1 0 -0.920256 -2.332193 0.638153 12 1 0 -0.177059 -0.697796 2.384332 13 1 0 -2.543413 -1.636557 -1.094529 14 1 0 -2.137648 0.542907 -1.821822 15 6 0 1.506889 1.101143 -0.222274 16 6 0 0.312468 0.715377 -1.041045 17 6 0 0.246871 -0.693521 -1.016873 18 6 0 1.429776 -1.186973 -0.257288 19 1 0 0.005675 1.387917 -1.849003 20 1 0 -0.302742 -1.329760 -1.714501 21 8 0 2.002010 2.164385 0.131838 22 8 0 1.868444 -2.291231 0.040986 23 8 0 2.183878 -0.072371 0.178771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564494 0.8574898 0.6493788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4198631897 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.017274 0.000436 -0.003931 Ang= 2.03 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) = -0.478465314870E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9990 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 0.002130213 0.000362120 0.003089738 2 6 -0.007070908 0.000316923 -0.003419877 3 6 0.000526660 -0.000863234 0.000557687 4 6 0.000914967 -0.003015337 0.001162622 5 6 -0.006134008 0.004841007 -0.001813408 6 6 0.001919278 -0.003807758 -0.004249843 7 1 -0.000906642 -0.000537637 0.000067459 8 1 0.003410859 0.000568588 -0.001289211 9 1 0.001187434 0.000470158 -0.000577591 10 1 0.000173856 0.000601508 0.001130935 11 1 0.001124895 0.000613199 0.001940174 12 1 0.000364139 0.000403552 -0.000658454 13 1 0.000876119 -0.000466798 0.000484862 14 1 -0.001006158 0.000435811 -0.000281500 15 6 0.004482351 -0.001808347 -0.000859178 16 6 0.005832945 0.004100511 0.001218652 17 6 0.002764204 -0.003654458 -0.003869131 18 6 0.002264463 0.000571986 0.001067629 19 1 -0.002168098 0.002287241 0.000480656 20 1 0.002308629 -0.000223444 0.000053708 21 8 -0.004519420 0.010358155 0.005354334 22 8 -0.003187818 -0.010445646 0.000862800 23 8 -0.005287960 -0.001108097 -0.000453062 ------------------------------------------------------------------- Cartesian Forces: Max 0.010445646 RMS 0.003084682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012485305 RMS 0.001918818 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07763 0.00041 0.00482 0.00852 0.01212 Eigenvalues --- 0.01405 0.01788 0.01990 0.02076 0.02322 Eigenvalues --- 0.02552 0.02943 0.03214 0.03664 0.03797 Eigenvalues --- 0.04149 0.04748 0.05120 0.05274 0.05539 Eigenvalues --- 0.06981 0.06997 0.07168 0.07426 0.07944 Eigenvalues --- 0.08395 0.08529 0.08638 0.09798 0.10635 Eigenvalues --- 0.11303 0.12856 0.13249 0.14862 0.15541 Eigenvalues --- 0.15725 0.19935 0.22056 0.24999 0.25030 Eigenvalues --- 0.27192 0.29379 0.31160 0.31195 0.31391 Eigenvalues --- 0.31413 0.31587 0.32285 0.32650 0.33376 Eigenvalues --- 0.33400 0.33791 0.33841 0.33881 0.33910 Eigenvalues --- 0.35029 0.36137 0.43439 0.45833 0.54744 Eigenvalues --- 0.62906 0.94913 1.00549 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D75 1 0.56532 0.55836 0.15249 -0.14482 -0.14374 D84 D67 D4 D1 D76 1 0.12972 -0.12530 -0.12301 -0.12125 0.11680 RFO step: Lambda0=2.108244769D-04 Lambda=-4.47469157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07454302 RMS(Int)= 0.00266236 Iteration 2 RMS(Cart)= 0.00358901 RMS(Int)= 0.00067483 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00067481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00150 0.00000 -0.00420 -0.00388 2.62849 R2 2.64931 -0.00060 0.00000 -0.01154 -0.01132 2.63799 R3 2.07976 -0.00009 0.00000 -0.00013 -0.00013 2.07964 R4 2.82798 -0.00107 0.00000 -0.01114 -0.01123 2.81676 R5 2.08541 -0.00072 0.00000 -0.00266 -0.00266 2.08275 R6 4.05519 0.00255 0.00000 -0.01609 -0.01627 4.03891 R7 2.87720 -0.00137 0.00000 -0.00163 -0.00133 2.87587 R8 2.12842 -0.00120 0.00000 -0.00388 -0.00388 2.12454 R9 2.12486 -0.00060 0.00000 -0.00183 -0.00183 2.12304 R10 2.81582 0.00046 0.00000 -0.00403 -0.00368 2.81214 R11 2.13116 -0.00065 0.00000 -0.00385 -0.00385 2.12730 R12 2.11641 0.00009 0.00000 0.00342 0.00342 2.11983 R13 2.62024 0.00497 0.00000 0.02682 0.02670 2.64694 R14 2.08034 0.00096 0.00000 0.00507 0.00507 2.08542 R15 4.14520 0.00211 0.00000 -0.05058 -0.05076 4.09444 R16 2.07785 0.00085 0.00000 0.00404 0.00404 2.08190 R17 2.83197 -0.00436 0.00000 -0.01519 -0.01553 2.81644 R18 2.31522 -0.01249 0.00000 -0.01408 -0.01408 2.30114 R19 2.66999 -0.00706 0.00000 -0.01575 -0.01583 2.65416 R20 2.66571 -0.00725 0.00000 -0.00905 -0.00964 2.65606 R21 2.06943 -0.00084 0.00000 -0.00107 -0.00107 2.06835 R22 2.81545 -0.00574 0.00000 -0.01385 -0.01359 2.80187 R23 2.06453 -0.00120 0.00000 -0.00113 -0.00113 2.06340 R24 2.31504 -0.01094 0.00000 -0.01242 -0.01242 2.30262 R25 2.67325 -0.00589 0.00000 -0.01481 -0.01452 2.65873 A1 2.05832 0.00096 0.00000 0.00533 0.00475 2.06307 A2 2.11267 -0.00103 0.00000 -0.01374 -0.01378 2.09889 A3 2.09367 0.00014 0.00000 0.01468 0.01474 2.10841 A4 2.11004 0.00124 0.00000 0.00248 0.00203 2.11207 A5 2.11158 -0.00149 0.00000 -0.02199 -0.02202 2.08956 A6 1.64459 0.00059 0.00000 0.02676 0.02667 1.67126 A7 1.98880 0.00073 0.00000 0.02960 0.02986 2.01866 A8 1.66298 -0.00164 0.00000 -0.01911 -0.02004 1.64295 A9 1.76403 -0.00013 0.00000 -0.03463 -0.03350 1.73054 A10 1.97915 0.00013 0.00000 0.00885 0.00646 1.98561 A11 1.89209 -0.00007 0.00000 -0.00591 -0.00515 1.88694 A12 1.90378 0.00029 0.00000 0.00016 0.00088 1.90466 A13 1.90501 0.00012 0.00000 -0.00127 -0.00020 1.90481 A14 1.92114 -0.00051 0.00000 -0.00733 -0.00697 1.91417 A15 1.85860 0.00004 0.00000 0.00536 0.00499 1.86359 A16 1.95423 0.00028 0.00000 0.01573 0.01331 1.96754 A17 1.90026 0.00011 0.00000 0.01084 0.01158 1.91184 A18 1.92937 -0.00031 0.00000 -0.01440 -0.01390 1.91547 A19 1.86765 -0.00023 0.00000 0.00592 0.00628 1.87393 A20 1.94257 0.00010 0.00000 -0.01583 -0.01499 1.92758 A21 1.86608 0.00003 0.00000 -0.00166 -0.00193 1.86414 A22 2.05643 0.00007 0.00000 0.01616 0.01536 2.07179 A23 2.04416 0.00031 0.00000 0.00001 -0.00014 2.04402 A24 1.67176 -0.00148 0.00000 -0.02757 -0.02839 1.64337 A25 2.09341 0.00033 0.00000 0.00243 0.00242 2.09583 A26 1.70609 0.00005 0.00000 0.00661 0.00675 1.71284 A27 1.72944 -0.00020 0.00000 -0.02115 -0.02056 1.70888 A28 2.06313 -0.00172 0.00000 -0.00211 -0.00293 2.06020 A29 2.09395 0.00085 0.00000 0.01048 0.01085 2.10480 A30 2.11412 0.00078 0.00000 -0.00838 -0.00794 2.10618 A31 2.35097 -0.00004 0.00000 0.00068 0.00119 2.35216 A32 1.89987 0.00163 0.00000 0.00643 0.00536 1.90523 A33 2.03211 -0.00158 0.00000 -0.00693 -0.00640 2.02570 A34 1.87156 -0.00034 0.00000 -0.04130 -0.04057 1.83099 A35 1.83810 0.00068 0.00000 0.01941 0.01737 1.85547 A36 1.51786 -0.00010 0.00000 0.01958 0.02140 1.53927 A37 1.85959 -0.00071 0.00000 0.00078 0.00143 1.86102 A38 2.05816 0.00119 0.00000 0.02828 0.02835 2.08651 A39 2.23065 -0.00058 0.00000 -0.03105 -0.03155 2.19910 A40 1.87904 0.00075 0.00000 0.01183 0.00959 1.88864 A41 1.63770 0.00013 0.00000 0.04299 0.04459 1.68229 A42 1.54639 -0.00012 0.00000 0.01778 0.01855 1.56494 A43 1.87823 -0.00059 0.00000 -0.00596 -0.00677 1.87146 A44 2.20695 0.00007 0.00000 -0.01394 -0.01453 2.19242 A45 2.13188 0.00026 0.00000 -0.00761 -0.00903 2.12284 A46 2.35601 -0.00023 0.00000 -0.00258 -0.00261 2.35340 A47 1.89593 0.00184 0.00000 0.00832 0.00802 1.90395 A48 2.03117 -0.00160 0.00000 -0.00541 -0.00545 2.02572 A49 1.88757 -0.00208 0.00000 -0.00488 -0.00559 1.88197 D1 0.56155 -0.00070 0.00000 -0.00198 -0.00218 0.55937 D2 -3.00479 0.00081 0.00000 0.03302 0.03287 -2.97192 D3 -1.16164 0.00066 0.00000 0.00361 0.00457 -1.15707 D4 -2.78579 -0.00033 0.00000 0.03419 0.03361 -2.75218 D5 -0.06895 0.00118 0.00000 0.06919 0.06866 -0.00029 D6 1.77420 0.00104 0.00000 0.03978 0.04036 1.81456 D7 -0.07978 0.00071 0.00000 0.03896 0.03893 -0.04086 D8 2.89798 0.00015 0.00000 0.03807 0.03797 2.93595 D9 -3.01795 0.00048 0.00000 0.00666 0.00643 -3.01152 D10 -0.04019 -0.00008 0.00000 0.00577 0.00547 -0.03471 D11 -0.32171 -0.00002 0.00000 -0.08304 -0.08313 -0.40485 D12 1.79675 0.00017 0.00000 -0.08306 -0.08284 1.71391 D13 -2.46932 0.00034 0.00000 -0.07983 -0.07926 -2.54858 D14 -3.06639 -0.00091 0.00000 -0.10442 -0.10531 3.11148 D15 -0.94793 -0.00072 0.00000 -0.10444 -0.10502 -1.05295 D16 1.06919 -0.00055 0.00000 -0.10121 -0.10144 0.96775 D17 1.39116 -0.00012 0.00000 -0.06285 -0.06374 1.32743 D18 -2.77356 0.00007 0.00000 -0.06287 -0.06345 -2.83701 D19 -0.75644 0.00023 0.00000 -0.05964 -0.05986 -0.81631 D20 -0.71258 0.00078 0.00000 -0.08160 -0.08140 -0.79399 D21 1.26331 0.00013 0.00000 -0.08969 -0.08971 1.17360 D22 -2.77784 -0.00040 0.00000 -0.11328 -0.11306 -2.89091 D23 -2.83482 -0.00033 0.00000 -0.08549 -0.08441 -2.91923 D24 -0.85893 -0.00098 0.00000 -0.09358 -0.09272 -0.95164 D25 1.38310 -0.00152 0.00000 -0.11717 -0.11607 1.26703 D26 1.42921 -0.00063 0.00000 -0.10440 -0.10439 1.32481 D27 -2.87808 -0.00128 0.00000 -0.11249 -0.11270 -2.99078 D28 -0.63605 -0.00182 0.00000 -0.13608 -0.13606 -0.77211 D29 -0.32726 0.00050 0.00000 0.12066 0.12079 -0.20647 D30 1.73428 0.00047 0.00000 0.14440 0.14458 1.87886 D31 -2.50396 0.00039 0.00000 0.14056 0.14103 -2.36293 D32 -2.43846 0.00042 0.00000 0.12322 0.12321 -2.31524 D33 -0.37692 0.00038 0.00000 0.14696 0.14701 -0.22991 D34 1.66803 0.00030 0.00000 0.14312 0.14346 1.81149 D35 1.81076 0.00059 0.00000 0.12167 0.12128 1.93204 D36 -2.41089 0.00055 0.00000 0.14541 0.14507 -2.26581 D37 -0.36594 0.00047 0.00000 0.14157 0.14152 -0.22442 D38 0.80826 -0.00109 0.00000 -0.09587 -0.09579 0.71247 D39 -2.77399 0.00063 0.00000 -0.05208 -0.05164 -2.82563 D40 -0.97081 -0.00034 0.00000 -0.09149 -0.09054 -1.06136 D41 -1.27259 -0.00125 0.00000 -0.12194 -0.12209 -1.39468 D42 1.42834 0.00047 0.00000 -0.07815 -0.07794 1.35040 D43 -3.05166 -0.00050 0.00000 -0.11756 -0.11685 3.11468 D44 2.97762 -0.00120 0.00000 -0.11495 -0.11541 2.86220 D45 -0.60464 0.00052 0.00000 -0.07116 -0.07127 -0.67590 D46 1.19855 -0.00045 0.00000 -0.11057 -0.11017 1.08837 D47 -0.61874 0.00060 0.00000 0.01032 0.01066 -0.60809 D48 2.68866 0.00116 0.00000 0.00936 0.00977 2.69843 D49 2.97635 -0.00116 0.00000 -0.03426 -0.03430 2.94205 D50 0.00056 -0.00060 0.00000 -0.03521 -0.03519 -0.03463 D51 1.14003 -0.00106 0.00000 -0.01396 -0.01478 1.12525 D52 -1.83575 -0.00050 0.00000 -0.01491 -0.01567 -1.85143 D53 1.32972 -0.00029 0.00000 -0.06519 -0.06619 1.26353 D54 -3.03615 -0.00073 0.00000 -0.05375 -0.05456 -3.09071 D55 -0.90461 -0.00048 0.00000 -0.05968 -0.06017 -0.96477 D56 -0.75004 -0.00005 0.00000 -0.07721 -0.07720 -0.82725 D57 1.16727 -0.00050 0.00000 -0.06577 -0.06557 1.10170 D58 -2.98437 -0.00024 0.00000 -0.07169 -0.07117 -3.05555 D59 -2.88172 -0.00036 0.00000 -0.07603 -0.07620 -2.95792 D60 -0.96441 -0.00081 0.00000 -0.06459 -0.06456 -1.02897 D61 1.16713 -0.00055 0.00000 -0.07052 -0.07017 1.09697 D62 -1.12418 0.00013 0.00000 -0.03240 -0.03360 -1.15779 D63 -3.08548 -0.00016 0.00000 -0.03633 -0.03596 -3.12144 D64 0.54849 0.00026 0.00000 -0.02207 -0.02182 0.52668 D65 2.04237 -0.00036 0.00000 -0.04179 -0.04331 1.99905 D66 0.08107 -0.00065 0.00000 -0.04572 -0.04567 0.03541 D67 -2.56814 -0.00023 0.00000 -0.03146 -0.03152 -2.59967 D68 -0.07434 0.00122 0.00000 0.06474 0.06424 -0.01010 D69 3.08706 0.00082 0.00000 0.05720 0.05649 -3.13964 D70 -0.29257 0.00062 0.00000 0.09759 0.09840 -0.19417 D71 -2.03897 0.00041 0.00000 0.04740 0.04743 -1.99154 D72 1.48297 0.00110 0.00000 0.12431 0.12377 1.60674 D73 1.69170 0.00022 0.00000 0.05996 0.06087 1.75257 D74 -0.05470 0.00002 0.00000 0.00978 0.00990 -0.04479 D75 -2.81594 0.00071 0.00000 0.08668 0.08624 -2.72970 D76 -2.00691 0.00041 0.00000 0.06775 0.06908 -1.93783 D77 2.52988 0.00021 0.00000 0.01757 0.01811 2.54800 D78 -0.23137 0.00090 0.00000 0.09447 0.09445 -0.13692 D79 1.24895 -0.00050 0.00000 -0.02888 -0.02766 1.22130 D80 -1.90677 0.00005 0.00000 0.00249 0.00395 -1.90282 D81 -3.11620 0.00024 0.00000 -0.00182 -0.00239 -3.11859 D82 0.01126 0.00078 0.00000 0.02955 0.02922 0.04048 D83 -0.33506 -0.00046 0.00000 -0.07640 -0.07651 -0.41157 D84 2.79240 0.00008 0.00000 -0.04503 -0.04490 2.74750 D85 0.04018 -0.00124 0.00000 -0.05865 -0.05814 -0.01796 D86 -3.11257 -0.00080 0.00000 -0.03389 -0.03319 3.13743 Item Value Threshold Converged? Maximum Force 0.012485 0.000450 NO RMS Force 0.001919 0.000300 NO Maximum Displacement 0.318624 0.001800 NO RMS Displacement 0.074501 0.001200 NO Predicted change in Energy=-3.393511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955281 -0.761808 -1.415302 2 6 0 -1.382414 -1.364396 -0.236683 3 6 0 -2.364615 -0.689591 0.658693 4 6 0 -2.405082 0.822928 0.495416 5 6 0 -1.270373 1.344511 -0.313835 6 6 0 -0.871455 0.631173 -1.451364 7 1 0 -0.542311 -1.372566 -2.232322 8 1 0 -1.306114 -2.458033 -0.123284 9 1 0 -3.383699 -1.111259 0.440464 10 1 0 -3.356066 1.119742 -0.028775 11 1 0 -1.045634 2.421632 -0.229359 12 1 0 -0.360861 1.140834 -2.283991 13 1 0 -2.424422 1.312706 1.504424 14 1 0 -2.128280 -0.948610 1.726036 15 6 0 1.490855 -1.077618 0.064088 16 6 0 0.312688 -0.782768 0.927959 17 6 0 0.245084 0.615607 1.052402 18 6 0 1.407827 1.177962 0.324296 19 1 0 0.000790 -1.511627 1.682592 20 1 0 -0.237509 1.158876 1.867395 21 8 0 1.997925 -2.092914 -0.377351 22 8 0 1.838953 2.301050 0.130575 23 8 0 2.129165 0.127475 -0.272054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390935 0.000000 3 C 2.508564 1.490563 0.000000 4 C 2.874744 2.523134 1.521845 0.000000 5 C 2.397727 2.712321 2.506142 1.488119 0.000000 6 C 1.395967 2.391407 2.902806 2.485706 1.400700 7 H 1.100496 2.165275 3.484998 3.966190 3.404875 8 H 2.160920 1.102144 2.204382 3.515000 3.807483 9 H 3.076231 2.127850 1.124259 2.168361 3.326548 10 H 3.350590 3.179539 2.174689 1.125720 2.117049 11 H 3.398370 3.800985 3.494003 2.220192 1.103555 12 H 2.174397 3.392819 4.003108 3.464824 2.179498 13 H 3.871277 3.359183 2.174404 1.121764 2.153812 14 H 3.358397 2.140434 1.123462 2.174716 3.186766 15 C 2.876093 2.903167 3.920302 4.356195 3.692412 16 C 2.664406 2.137300 2.692423 3.186162 2.928045 17 C 3.070459 2.868955 2.944330 2.715989 2.166682 18 C 3.517555 3.816245 4.222665 3.833224 2.758207 19 H 3.327649 2.370347 2.705412 3.556368 3.709325 20 H 3.870443 3.479203 3.066329 2.587192 2.420544 21 O 3.401561 3.460812 4.698347 5.352600 4.743595 22 O 4.424769 4.893627 5.185830 4.508857 3.283348 23 O 3.407587 3.815511 4.661325 4.651028 3.611064 6 7 8 9 10 6 C 0.000000 7 H 2.175592 0.000000 8 H 3.390563 2.491922 0.000000 9 H 3.595338 3.909674 2.539285 0.000000 10 H 2.904437 4.357113 4.124525 2.279981 0.000000 11 H 2.174714 4.319853 4.887764 4.289118 2.659558 12 H 1.101694 2.520471 4.302790 4.651036 3.749360 13 H 3.407767 4.971549 4.256585 2.815640 1.804410 14 H 3.764465 4.285281 2.524737 1.804224 2.977398 15 C 3.285889 3.081275 3.124690 4.889178 5.322561 16 C 3.010415 3.326599 2.555806 3.742838 4.242009 17 C 2.741486 3.919469 3.638092 4.065046 3.793597 18 C 2.940591 4.104208 4.559195 5.311568 4.777314 19 H 3.895392 3.954851 2.421749 3.627388 4.595798 20 H 3.419725 4.827917 4.264592 4.133783 3.649985 21 O 4.099695 3.226859 3.333847 5.531216 6.253630 22 O 3.554903 4.974852 5.710058 6.246277 5.330019 23 O 3.263159 3.637246 4.302107 5.695069 5.579565 11 12 13 14 15 11 H 0.000000 12 H 2.516122 0.000000 13 H 2.477252 4.317397 0.000000 14 H 4.044036 4.854880 2.291367 0.000000 15 C 4.331817 3.723420 4.808077 3.984577 0.000000 16 C 3.667779 3.804015 3.495010 2.573472 1.490398 17 C 2.563316 3.431407 2.795806 2.921201 2.322869 18 C 2.805838 3.151634 4.012106 4.357894 2.272056 19 H 4.496786 4.785407 3.726963 2.202684 2.242367 20 H 2.577596 4.153257 2.222162 2.834872 3.352769 21 O 5.446676 4.433540 5.890372 4.770665 1.217709 22 O 2.909456 3.466325 4.587009 5.370729 3.397203 23 O 3.917184 3.357829 5.029494 4.824538 1.404521 16 17 18 19 20 16 C 0.000000 17 C 1.405528 0.000000 18 C 2.325553 1.482685 0.000000 19 H 1.094526 2.232026 3.325448 0.000000 20 H 2.226036 1.091902 2.255804 2.687475 0.000000 21 O 2.502068 3.528843 3.396933 2.927423 4.539844 22 O 3.532030 2.496178 1.218493 4.508226 2.938163 23 O 2.359696 2.354192 1.406942 3.322239 3.352936 21 22 23 21 O 0.000000 22 O 4.426080 0.000000 23 O 2.226755 2.229521 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 -0.911118 0.911111 1.339866 2 6 0 -1.380114 1.381246 0.117689 3 6 0 -2.374392 0.602767 -0.674247 4 6 0 -2.384541 -0.884868 -0.353544 5 6 0 -1.219671 -1.302941 0.472768 6 6 0 -0.802514 -0.469162 1.518116 7 1 0 -0.486797 1.609626 2.076832 8 1 0 -1.325633 2.458045 -0.110909 9 1 0 -3.394294 1.030377 -0.471988 10 1 0 -3.315832 -1.138837 0.225630 11 1 0 -0.978882 -2.379691 0.494323 12 1 0 -0.261014 -0.881815 2.384271 13 1 0 -2.422679 -1.477518 -1.305209 14 1 0 -2.171377 0.752294 -1.769049 15 6 0 1.488494 1.105525 -0.233658 16 6 0 0.292695 0.705390 -1.028166 17 6 0 0.245713 -0.699155 -1.004596 18 6 0 1.437114 -1.165845 -0.255518 19 1 0 -0.051860 1.346987 -1.845246 20 1 0 -0.249296 -1.331334 -1.744572 21 8 0 1.989820 2.168461 0.085176 22 8 0 1.892469 -2.256332 0.041490 23 8 0 2.156171 -0.048697 0.207542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603669 0.8628636 0.6556060 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3470379714 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.015283 0.001518 0.000738 Ang= -1.76 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) = -0.501150700308E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892494 0.003681170 -0.003760585 2 6 0.000756973 -0.002113591 0.003890426 3 6 -0.001890598 -0.000579849 0.000566965 4 6 -0.000121699 -0.000375436 0.000735906 5 6 0.004039940 -0.002360413 -0.004581124 6 6 -0.000870122 0.003379989 0.003313317 7 1 0.000228154 0.000570752 -0.000636207 8 1 0.000246658 -0.000641071 0.000057484 9 1 -0.000466886 -0.000126787 -0.000206741 10 1 -0.000445513 -0.000198036 0.000315685 11 1 -0.000550710 -0.001137858 -0.000216343 12 1 -0.000634391 -0.000565455 0.000743360 13 1 -0.000397378 0.000322524 0.000051720 14 1 -0.001573243 -0.000174453 0.000496895 15 6 -0.001157314 -0.000212203 0.001827138 16 6 -0.001742724 -0.006955410 0.001501918 17 6 -0.003064156 0.005612820 0.000655842 18 6 -0.001610339 0.000650246 -0.001532461 19 1 -0.000265181 -0.000047221 -0.000047100 20 1 0.001155278 0.000944791 0.000742296 21 8 0.002434020 -0.006224505 -0.002168244 22 8 0.002402156 0.005851450 -0.000153169 23 8 0.002634580 0.000698546 -0.001596978 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955410 RMS 0.002202629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007313893 RMS 0.001435862 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07835 0.00171 0.00414 0.00841 0.01223 Eigenvalues --- 0.01420 0.01785 0.01996 0.02078 0.02303 Eigenvalues --- 0.02628 0.02970 0.03215 0.03675 0.03782 Eigenvalues --- 0.04105 0.04741 0.05107 0.05248 0.05475 Eigenvalues --- 0.06924 0.07030 0.07281 0.07419 0.08107 Eigenvalues --- 0.08501 0.08529 0.08662 0.09736 0.10810 Eigenvalues --- 0.11269 0.12983 0.13177 0.14954 0.15601 Eigenvalues --- 0.15761 0.20084 0.22085 0.25002 0.25034 Eigenvalues --- 0.27158 0.29542 0.31161 0.31196 0.31391 Eigenvalues --- 0.31415 0.31576 0.32358 0.32686 0.33380 Eigenvalues --- 0.33400 0.33796 0.33842 0.33881 0.33910 Eigenvalues --- 0.35188 0.36181 0.43440 0.45884 0.54852 Eigenvalues --- 0.62983 0.94913 1.00756 Eigenvectors required to have negative eigenvalues: R6 R15 D75 R20 D77 1 0.56404 0.55881 -0.14725 -0.14664 0.14653 D84 D67 D4 D1 D48 1 0.13305 -0.12645 -0.12305 -0.11961 0.11499 RFO step: Lambda0=5.794886043D-05 Lambda=-2.08742796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06635158 RMS(Int)= 0.00164535 Iteration 2 RMS(Cart)= 0.00237051 RMS(Int)= 0.00047695 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00047694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 0.00509 0.00000 0.01713 0.01717 2.64566 R2 2.63799 -0.00077 0.00000 -0.00031 -0.00015 2.63784 R3 2.07964 0.00024 0.00000 0.00183 0.00183 2.08146 R4 2.81676 0.00223 0.00000 0.00323 0.00335 2.82011 R5 2.08275 0.00066 0.00000 0.00277 0.00277 2.08552 R6 4.03891 0.00003 0.00000 0.05471 0.05458 4.09349 R7 2.87587 0.00097 0.00000 0.00196 0.00211 2.87798 R8 2.12454 0.00051 0.00000 0.00313 0.00313 2.12768 R9 2.12304 0.00018 0.00000 0.00019 0.00019 2.12322 R10 2.81214 0.00276 0.00000 0.00695 0.00697 2.81911 R11 2.12730 0.00018 0.00000 0.00079 0.00079 2.12809 R12 2.11983 0.00019 0.00000 0.00212 0.00212 2.12195 R13 2.64694 -0.00506 0.00000 -0.02750 -0.02739 2.61955 R14 2.08542 -0.00124 0.00000 -0.00522 -0.00522 2.08020 R15 4.09444 -0.00045 0.00000 -0.00401 -0.00406 4.09038 R16 2.08190 -0.00112 0.00000 -0.00464 -0.00464 2.07726 R17 2.81644 0.00277 0.00000 -0.00151 -0.00164 2.81481 R18 2.30114 0.00699 0.00000 0.00785 0.00785 2.30899 R19 2.65416 0.00510 0.00000 0.01121 0.01135 2.66551 R20 2.65606 0.00731 0.00000 0.00773 0.00718 2.66324 R21 2.06835 0.00007 0.00000 -0.00332 -0.00332 2.06503 R22 2.80187 0.00384 0.00000 0.01309 0.01309 2.81495 R23 2.06340 0.00051 0.00000 0.00085 0.00085 2.06425 R24 2.30262 0.00627 0.00000 0.00661 0.00661 2.30923 R25 2.65873 0.00447 0.00000 0.00646 0.00668 2.66542 A1 2.06307 -0.00015 0.00000 0.00377 0.00338 2.06645 A2 2.09889 0.00096 0.00000 0.00927 0.00947 2.10837 A3 2.10841 -0.00078 0.00000 -0.01262 -0.01251 2.09590 A4 2.11207 -0.00114 0.00000 -0.00727 -0.00737 2.10470 A5 2.08956 0.00105 0.00000 0.00230 0.00235 2.09191 A6 1.67126 -0.00120 0.00000 0.00891 0.00858 1.67983 A7 2.01866 -0.00008 0.00000 0.00789 0.00800 2.02665 A8 1.64295 0.00208 0.00000 -0.00265 -0.00323 1.63971 A9 1.73054 -0.00044 0.00000 -0.01484 -0.01407 1.71646 A10 1.98561 -0.00130 0.00000 -0.00632 -0.00705 1.97856 A11 1.88694 0.00055 0.00000 -0.00467 -0.00453 1.88241 A12 1.90466 0.00084 0.00000 0.01969 0.01996 1.92462 A13 1.90481 0.00030 0.00000 -0.00210 -0.00173 1.90307 A14 1.91417 0.00022 0.00000 0.00095 0.00095 1.91512 A15 1.86359 -0.00057 0.00000 -0.00789 -0.00798 1.85560 A16 1.96754 0.00092 0.00000 0.01152 0.01055 1.97809 A17 1.91184 -0.00042 0.00000 -0.00781 -0.00741 1.90443 A18 1.91547 -0.00029 0.00000 0.00317 0.00329 1.91876 A19 1.87393 -0.00042 0.00000 -0.00417 -0.00383 1.87010 A20 1.92758 0.00021 0.00000 0.00182 0.00202 1.92960 A21 1.86414 -0.00005 0.00000 -0.00579 -0.00593 1.85822 A22 2.07179 0.00008 0.00000 0.01216 0.01211 2.08390 A23 2.04402 0.00015 0.00000 -0.00822 -0.00799 2.03603 A24 1.64337 0.00089 0.00000 0.01491 0.01438 1.65775 A25 2.09583 -0.00050 0.00000 -0.00469 -0.00476 2.09107 A26 1.71284 0.00025 0.00000 -0.00573 -0.00628 1.70656 A27 1.70888 -0.00044 0.00000 -0.00670 -0.00598 1.70291 A28 2.06020 0.00127 0.00000 -0.00095 -0.00123 2.05897 A29 2.10480 -0.00066 0.00000 -0.00240 -0.00234 2.10246 A30 2.10618 -0.00056 0.00000 0.00287 0.00302 2.10919 A31 2.35216 -0.00041 0.00000 -0.00130 -0.00113 2.35103 A32 1.90523 -0.00084 0.00000 -0.00277 -0.00312 1.90211 A33 2.02570 0.00125 0.00000 0.00415 0.00432 2.03002 A34 1.83099 0.00051 0.00000 -0.04756 -0.04634 1.78466 A35 1.85547 -0.00092 0.00000 0.00575 0.00355 1.85902 A36 1.53927 0.00032 0.00000 0.00092 0.00177 1.54104 A37 1.86102 0.00002 0.00000 0.00576 0.00571 1.86673 A38 2.08651 -0.00040 0.00000 0.01075 0.01020 2.09671 A39 2.19910 0.00043 0.00000 0.00413 0.00405 2.20315 A40 1.88864 -0.00049 0.00000 0.00393 0.00192 1.89056 A41 1.68229 -0.00025 0.00000 0.02187 0.02274 1.70502 A42 1.56494 0.00065 0.00000 -0.00646 -0.00556 1.55938 A43 1.87146 0.00047 0.00000 -0.00163 -0.00152 1.86994 A44 2.19242 -0.00010 0.00000 0.00518 0.00511 2.19753 A45 2.12284 -0.00039 0.00000 -0.01215 -0.01224 2.11060 A46 2.35340 0.00032 0.00000 -0.00027 -0.00036 2.35303 A47 1.90395 -0.00143 0.00000 -0.00362 -0.00396 1.89999 A48 2.02572 0.00111 0.00000 0.00438 0.00430 2.03002 A49 1.88197 0.00179 0.00000 0.00368 0.00368 1.88565 D1 0.55937 0.00049 0.00000 0.00421 0.00438 0.56375 D2 -2.97192 -0.00002 0.00000 0.01463 0.01506 -2.95686 D3 -1.15707 -0.00101 0.00000 0.00318 0.00432 -1.15275 D4 -2.75218 0.00063 0.00000 0.00572 0.00545 -2.74673 D5 -0.00029 0.00013 0.00000 0.01614 0.01613 0.01584 D6 1.81456 -0.00087 0.00000 0.00469 0.00540 1.81996 D7 -0.04086 0.00006 0.00000 0.02106 0.02107 -0.01979 D8 2.93595 0.00040 0.00000 0.01811 0.01765 2.95360 D9 -3.01152 -0.00026 0.00000 0.01731 0.01778 -2.99374 D10 -0.03471 0.00008 0.00000 0.01436 0.01436 -0.02035 D11 -0.40485 -0.00007 0.00000 -0.04893 -0.04892 -0.45376 D12 1.71391 -0.00014 0.00000 -0.05906 -0.05884 1.65507 D13 -2.54858 -0.00008 0.00000 -0.06049 -0.06019 -2.60877 D14 3.11148 0.00016 0.00000 -0.05793 -0.05818 3.05330 D15 -1.05295 0.00009 0.00000 -0.06806 -0.06810 -1.12105 D16 0.96775 0.00015 0.00000 -0.06949 -0.06945 0.89830 D17 1.32743 -0.00039 0.00000 -0.04131 -0.04208 1.28535 D18 -2.83701 -0.00046 0.00000 -0.05144 -0.05200 -2.88901 D19 -0.81631 -0.00039 0.00000 -0.05288 -0.05336 -0.86966 D20 -0.79399 -0.00115 0.00000 -0.08615 -0.08606 -0.88005 D21 1.17360 -0.00129 0.00000 -0.09773 -0.09774 1.07587 D22 -2.89091 -0.00089 0.00000 -0.09200 -0.09217 -2.98308 D23 -2.91923 -0.00016 0.00000 -0.07965 -0.07929 -2.99852 D24 -0.95164 -0.00029 0.00000 -0.09122 -0.09097 -1.04261 D25 1.26703 0.00011 0.00000 -0.08549 -0.08541 1.18163 D26 1.32481 -0.00046 0.00000 -0.08475 -0.08459 1.24022 D27 -2.99078 -0.00059 0.00000 -0.09633 -0.09627 -3.08705 D28 -0.77211 -0.00019 0.00000 -0.09060 -0.09070 -0.86281 D29 -0.20647 0.00063 0.00000 0.07143 0.07143 -0.13504 D30 1.87886 0.00041 0.00000 0.06828 0.06828 1.94714 D31 -2.36293 -0.00007 0.00000 0.05856 0.05870 -2.30422 D32 -2.31524 0.00058 0.00000 0.08314 0.08308 -2.23217 D33 -0.22991 0.00036 0.00000 0.07998 0.07993 -0.14998 D34 1.81149 -0.00013 0.00000 0.07026 0.07035 1.88184 D35 1.93204 0.00097 0.00000 0.09330 0.09313 2.02517 D36 -2.26581 0.00075 0.00000 0.09015 0.08998 -2.17583 D37 -0.22442 0.00027 0.00000 0.08043 0.08041 -0.14401 D38 0.71247 0.00048 0.00000 -0.04595 -0.04607 0.66640 D39 -2.82563 -0.00034 0.00000 -0.04910 -0.04899 -2.87462 D40 -1.06136 -0.00034 0.00000 -0.05016 -0.04956 -1.11092 D41 -1.39468 0.00072 0.00000 -0.04048 -0.04069 -1.43537 D42 1.35040 -0.00010 0.00000 -0.04363 -0.04360 1.30680 D43 3.11468 -0.00009 0.00000 -0.04469 -0.04418 3.07050 D44 2.86220 0.00091 0.00000 -0.03218 -0.03252 2.82968 D45 -0.67590 0.00009 0.00000 -0.03533 -0.03544 -0.71134 D46 1.08837 0.00010 0.00000 -0.03639 -0.03601 1.05236 D47 -0.60809 -0.00026 0.00000 0.00149 0.00126 -0.60683 D48 2.69843 -0.00059 0.00000 0.00496 0.00522 2.70365 D49 2.94205 0.00043 0.00000 0.00539 0.00484 2.94689 D50 -0.03463 0.00010 0.00000 0.00886 0.00881 -0.02582 D51 1.12525 0.00094 0.00000 0.01838 0.01724 1.14249 D52 -1.85143 0.00062 0.00000 0.02185 0.02121 -1.83022 D53 1.26353 -0.00059 0.00000 -0.08588 -0.08635 1.17718 D54 -3.09071 -0.00031 0.00000 -0.07809 -0.07841 3.11407 D55 -0.96477 -0.00063 0.00000 -0.08980 -0.09006 -1.05483 D56 -0.82725 -0.00091 0.00000 -0.10045 -0.10065 -0.92790 D57 1.10170 -0.00062 0.00000 -0.09266 -0.09272 1.00898 D58 -3.05555 -0.00095 0.00000 -0.10437 -0.10437 3.12327 D59 -2.95792 -0.00034 0.00000 -0.09240 -0.09267 -3.05058 D60 -1.02897 -0.00005 0.00000 -0.08461 -0.08473 -1.11370 D61 1.09697 -0.00037 0.00000 -0.09632 -0.09638 1.00059 D62 -1.15779 -0.00058 0.00000 -0.03955 -0.04071 -1.19850 D63 -3.12144 0.00022 0.00000 -0.02775 -0.02720 3.13455 D64 0.52668 -0.00003 0.00000 -0.06345 -0.06340 0.46327 D65 1.99905 -0.00088 0.00000 -0.04663 -0.04802 1.95103 D66 0.03541 -0.00008 0.00000 -0.03483 -0.03451 0.00089 D67 -2.59967 -0.00033 0.00000 -0.07053 -0.07071 -2.67038 D68 -0.01010 -0.00017 0.00000 0.02535 0.02484 0.01474 D69 -3.13964 -0.00039 0.00000 0.01979 0.01908 -3.12055 D70 -0.19417 -0.00025 0.00000 0.10369 0.10357 -0.09060 D71 -1.99154 0.00003 0.00000 0.07822 0.07783 -1.91371 D72 1.60674 0.00017 0.00000 0.10092 0.10032 1.70706 D73 1.75257 -0.00006 0.00000 0.05497 0.05527 1.80784 D74 -0.04479 0.00022 0.00000 0.02950 0.02953 -0.01526 D75 -2.72970 0.00036 0.00000 0.05219 0.05202 -2.67768 D76 -1.93783 -0.00012 0.00000 0.09621 0.09670 -1.84113 D77 2.54800 0.00016 0.00000 0.07074 0.07096 2.61895 D78 -0.13692 0.00030 0.00000 0.09343 0.09345 -0.04346 D79 1.22130 0.00074 0.00000 0.00974 0.01091 1.23221 D80 -1.90282 0.00012 0.00000 -0.02747 -0.02597 -1.92880 D81 -3.11859 0.00023 0.00000 0.02180 0.02127 -3.09732 D82 0.04048 -0.00038 0.00000 -0.01541 -0.01561 0.02487 D83 -0.41157 0.00018 0.00000 0.00556 0.00545 -0.40612 D84 2.74750 -0.00044 0.00000 -0.03165 -0.03144 2.71606 D85 -0.01796 0.00031 0.00000 -0.00676 -0.00628 -0.02424 D86 3.13743 -0.00017 0.00000 -0.03610 -0.03543 3.10199 Item Value Threshold Converged? Maximum Force 0.007314 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.278870 0.001800 NO RMS Displacement 0.066305 0.001200 NO Predicted change in Energy=-1.363286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934047 -0.716718 -1.425141 2 6 0 -1.360903 -1.361746 -0.258182 3 6 0 -2.380955 -0.729843 0.629094 4 6 0 -2.410166 0.789558 0.529196 5 6 0 -1.297401 1.349312 -0.291729 6 6 0 -0.890868 0.678467 -1.434649 7 1 0 -0.491095 -1.288532 -2.255828 8 1 0 -1.240533 -2.454266 -0.158882 9 1 0 -3.390065 -1.136438 0.339149 10 1 0 -3.374519 1.108700 0.043028 11 1 0 -1.106004 2.428889 -0.193611 12 1 0 -0.399499 1.215203 -2.258540 13 1 0 -2.407376 1.240998 1.557336 14 1 0 -2.211886 -1.036555 1.696676 15 6 0 1.480013 -1.121533 0.131842 16 6 0 0.310586 -0.747856 0.975351 17 6 0 0.274372 0.660050 1.027234 18 6 0 1.432784 1.158492 0.234409 19 1 0 -0.049957 -1.432108 1.747331 20 1 0 -0.155009 1.260648 1.832309 21 8 0 1.973829 -2.177798 -0.233400 22 8 0 1.893496 2.262032 -0.016996 23 8 0 2.124376 0.054348 -0.305978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400022 0.000000 3 C 2.512687 1.492336 0.000000 4 C 2.875279 2.519727 1.522962 0.000000 5 C 2.384350 2.712009 2.518907 1.491807 0.000000 6 C 1.395885 2.401557 2.909077 2.485416 1.386206 7 H 1.101462 2.180027 3.493777 3.969591 3.386153 8 H 2.171732 1.103608 2.212488 3.516232 3.806322 9 H 3.053016 2.127220 1.125918 2.169281 3.310016 10 H 3.382836 3.201325 2.170457 1.126139 2.117635 11 H 3.382466 3.799744 3.504273 2.216009 1.100794 12 H 2.170856 3.400941 4.005971 3.463441 2.166231 13 H 3.859860 3.341480 2.178657 1.122888 2.159356 14 H 3.388349 2.156708 1.123560 2.176468 3.237653 15 C 2.900992 2.877608 3.912513 4.352431 3.741459 16 C 2.704153 2.166181 2.713782 3.156769 2.930738 17 C 3.061030 2.900702 3.023421 2.733415 2.164535 18 C 3.445635 3.794593 4.273897 3.871857 2.786959 19 H 3.370159 2.397000 2.679026 3.462692 3.667448 20 H 3.889454 3.563886 3.219413 2.646840 2.413392 21 O 3.465651 3.433219 4.669541 5.348473 4.810909 22 O 4.341752 4.876582 5.257345 4.581267 3.330218 23 O 3.346792 3.762283 4.667689 4.669060 3.658646 6 7 8 9 10 6 C 0.000000 7 H 2.168695 0.000000 8 H 3.400568 2.513519 0.000000 9 H 3.561772 3.893721 2.570057 0.000000 10 H 2.921841 4.398363 4.158052 2.264636 0.000000 11 H 2.156487 4.295355 4.885131 4.267590 2.635348 12 H 1.099239 2.505412 4.310558 4.606700 3.762885 13 H 3.401207 4.960935 4.238148 2.846377 1.801665 14 H 3.806781 4.318206 2.529135 1.800267 2.947607 15 C 3.363773 3.100665 3.043365 4.874511 5.343062 16 C 3.047292 3.372765 2.569881 3.774992 4.230370 17 C 2.723782 3.893765 3.660706 4.138710 3.805832 18 C 2.900954 3.986291 4.511466 5.342055 4.811369 19 H 3.909814 4.029950 2.468992 3.636855 4.518082 20 H 3.399035 4.829507 4.352447 4.294314 3.686443 21 O 4.219921 3.310114 3.227090 5.493960 6.283495 22 O 3.502870 4.827540 5.664427 6.292253 5.393121 23 O 3.279500 3.527879 4.199690 5.678311 5.609930 11 12 13 14 15 11 H 0.000000 12 H 2.497221 0.000000 13 H 2.484043 4.311977 0.000000 14 H 4.099447 4.898867 2.290170 0.000000 15 C 4.404419 3.834949 4.767115 4.010742 0.000000 16 C 3.669457 3.849140 3.417831 2.639417 1.489531 17 C 2.554348 3.399795 2.794688 3.083521 2.330094 18 C 2.870985 3.094394 4.062484 4.498898 2.282819 19 H 4.448571 4.814295 3.569176 2.198401 2.246569 20 H 2.524585 4.098401 2.269175 3.086468 3.352563 21 O 5.541527 4.609375 5.838652 4.748457 1.221863 22 O 3.009324 3.373158 4.692391 5.538187 3.411984 23 O 4.010789 3.395590 5.041513 4.899373 1.410527 16 17 18 19 20 16 C 0.000000 17 C 1.409327 0.000000 18 C 2.332914 1.489610 0.000000 19 H 1.092769 2.236259 3.346440 0.000000 20 H 2.232767 1.092352 2.254953 2.696144 0.000000 21 O 2.504434 3.539877 3.412096 2.928320 4.541147 22 O 3.542568 2.505659 1.221990 4.531725 2.935826 23 O 2.361180 2.359416 1.410479 3.339663 3.350079 21 22 23 21 O 0.000000 22 O 4.445827 0.000000 23 O 2.238394 2.238456 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 -0.876428 0.777245 1.408516 2 6 0 -1.339380 1.376876 0.231155 3 6 0 -2.384208 0.710609 -0.600404 4 6 0 -2.407226 -0.803902 -0.441852 5 6 0 -1.269211 -1.330866 0.366060 6 6 0 -0.830056 -0.616519 1.469879 7 1 0 -0.410009 1.380756 2.203152 8 1 0 -1.224330 2.464927 0.086732 9 1 0 -3.385036 1.127005 -0.296025 10 1 0 -3.355921 -1.105186 0.084830 11 1 0 -1.078572 -2.413218 0.303452 12 1 0 -0.313118 -1.120965 2.298515 13 1 0 -2.434268 -1.294233 -1.451665 14 1 0 -2.247818 0.976532 -1.683487 15 6 0 1.489085 1.124675 -0.234467 16 6 0 0.295718 0.717973 -1.027670 17 6 0 0.260922 -0.690922 -1.024759 18 6 0 1.443593 -1.157648 -0.248619 19 1 0 -0.089209 1.371931 -1.813999 20 1 0 -0.191105 -1.322206 -1.793123 21 8 0 1.991395 2.194576 0.075286 22 8 0 1.913939 -2.250353 0.030720 23 8 0 2.148732 -0.033031 0.228316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542601 0.8574392 0.6511070 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4766259213 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.022490 -0.000082 0.002769 Ang= -2.60 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) = -0.509879215436E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002600929 -0.006528897 0.005449210 2 6 0.002858332 0.003310271 -0.005175818 3 6 0.000191210 0.000033845 -0.001654363 4 6 0.000531075 0.000368318 0.000569044 5 6 -0.003956404 0.004162188 0.006838153 6 6 0.002035411 -0.003514220 -0.004162117 7 1 -0.000429143 -0.000319180 0.000960407 8 1 -0.000059746 0.001191919 -0.000296177 9 1 0.000273602 -0.000010476 -0.000278527 10 1 -0.000193820 0.000089333 0.000127860 11 1 -0.000321236 0.001382835 0.000728639 12 1 0.000605405 0.000255502 -0.001040658 13 1 0.000587211 -0.000222472 -0.000696990 14 1 0.000060455 -0.000465280 -0.000784517 15 6 0.000967340 -0.000731830 -0.001842218 16 6 0.000186106 0.001833468 -0.000109929 17 6 0.001692816 -0.000821173 -0.000877934 18 6 0.001085560 0.000107847 0.000404942 19 1 -0.000406294 -0.000131034 0.000034142 20 1 -0.000053531 0.000358114 -0.000121213 21 8 -0.001017308 0.003225509 0.000947199 22 8 -0.001484167 -0.003215301 0.000147768 23 8 -0.000551942 -0.000359286 0.000833097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006838153 RMS 0.002053901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008150703 RMS 0.001121815 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07850 -0.00216 0.00380 0.00844 0.01235 Eigenvalues --- 0.01429 0.01771 0.01996 0.02070 0.02302 Eigenvalues --- 0.02670 0.02950 0.03178 0.03665 0.03728 Eigenvalues --- 0.04100 0.04735 0.05101 0.05203 0.05476 Eigenvalues --- 0.06932 0.07059 0.07359 0.07419 0.08166 Eigenvalues --- 0.08540 0.08627 0.08636 0.09812 0.10809 Eigenvalues --- 0.11311 0.12990 0.13063 0.14955 0.15607 Eigenvalues --- 0.15759 0.20174 0.22120 0.25000 0.25036 Eigenvalues --- 0.27155 0.29633 0.31160 0.31196 0.31390 Eigenvalues --- 0.31415 0.31598 0.32411 0.32700 0.33388 Eigenvalues --- 0.33400 0.33801 0.33845 0.33881 0.33911 Eigenvalues --- 0.35563 0.36655 0.43457 0.45908 0.54975 Eigenvalues --- 0.63003 0.94913 1.00819 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.56767 0.55504 0.14988 -0.14746 -0.14670 D84 D67 D4 D1 D48 1 0.13279 -0.13204 -0.12274 -0.11785 0.11499 RFO step: Lambda0=8.344511029D-06 Lambda=-3.19710087D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06470987 RMS(Int)= 0.00261258 Iteration 2 RMS(Cart)= 0.00328736 RMS(Int)= 0.00068568 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00068567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64566 -0.00815 0.00000 -0.05008 -0.05016 2.59550 R2 2.63784 0.00163 0.00000 0.00817 0.00815 2.64599 R3 2.08146 -0.00073 0.00000 -0.00483 -0.00483 2.07664 R4 2.82011 -0.00087 0.00000 -0.01500 -0.01493 2.80517 R5 2.08552 -0.00121 0.00000 -0.00738 -0.00738 2.07814 R6 4.09349 0.00008 0.00000 -0.00767 -0.00761 4.08588 R7 2.87798 0.00042 0.00000 0.00269 0.00292 2.88090 R8 2.12768 -0.00017 0.00000 0.00096 0.00096 2.12864 R9 2.12322 -0.00061 0.00000 -0.00561 -0.00561 2.11761 R10 2.81911 -0.00155 0.00000 -0.01118 -0.01105 2.80806 R11 2.12809 0.00014 0.00000 -0.00050 -0.00050 2.12760 R12 2.12195 -0.00073 0.00000 -0.00146 -0.00146 2.12049 R13 2.61955 0.00691 0.00000 0.04005 0.04011 2.65966 R14 2.08020 0.00137 0.00000 0.00824 0.00824 2.08844 R15 4.09038 0.00012 0.00000 0.00317 0.00297 4.09335 R16 2.07726 0.00118 0.00000 0.00640 0.00640 2.08366 R17 2.81481 -0.00031 0.00000 0.00075 0.00064 2.81544 R18 2.30899 -0.00348 0.00000 -0.00494 -0.00494 2.30405 R19 2.66551 -0.00201 0.00000 -0.00786 -0.00750 2.65801 R20 2.66324 -0.00156 0.00000 -0.00360 -0.00425 2.65899 R21 2.06503 0.00024 0.00000 0.00188 0.00188 2.06691 R22 2.81495 -0.00135 0.00000 -0.00350 -0.00363 2.81132 R23 2.06425 0.00013 0.00000 0.00189 0.00189 2.06614 R24 2.30923 -0.00349 0.00000 -0.00536 -0.00536 2.30387 R25 2.66542 -0.00143 0.00000 -0.00378 -0.00344 2.66198 A1 2.06645 0.00082 0.00000 -0.00409 -0.00500 2.06145 A2 2.10837 -0.00124 0.00000 -0.00425 -0.00382 2.10455 A3 2.09590 0.00042 0.00000 0.00829 0.00880 2.10470 A4 2.10470 0.00094 0.00000 -0.00635 -0.00756 2.09714 A5 2.09191 -0.00106 0.00000 -0.00656 -0.00645 2.08545 A6 1.67983 0.00069 0.00000 0.01546 0.01600 1.69583 A7 2.02665 0.00001 0.00000 0.00630 0.00731 2.03396 A8 1.63971 -0.00062 0.00000 0.01833 0.01733 1.65704 A9 1.71646 0.00026 0.00000 -0.01609 -0.01584 1.70062 A10 1.97856 0.00147 0.00000 0.01513 0.01126 1.98981 A11 1.88241 -0.00071 0.00000 -0.01371 -0.01239 1.87002 A12 1.92462 -0.00074 0.00000 -0.00955 -0.00860 1.91602 A13 1.90307 0.00007 0.00000 0.00051 0.00183 1.90491 A14 1.91512 -0.00041 0.00000 0.00392 0.00500 1.92011 A15 1.85560 0.00026 0.00000 0.00276 0.00208 1.85768 A16 1.97809 -0.00104 0.00000 0.00201 -0.00176 1.97634 A17 1.90443 -0.00003 0.00000 0.00018 0.00172 1.90615 A18 1.91876 0.00078 0.00000 0.00587 0.00654 1.92530 A19 1.87010 0.00064 0.00000 0.00564 0.00651 1.87661 A20 1.92960 -0.00021 0.00000 -0.01026 -0.00882 1.92078 A21 1.85822 -0.00008 0.00000 -0.00373 -0.00429 1.85393 A22 2.08390 -0.00125 0.00000 0.00580 0.00447 2.08836 A23 2.03603 0.00020 0.00000 -0.01060 -0.00971 2.02632 A24 1.65775 0.00080 0.00000 -0.02268 -0.02369 1.63406 A25 2.09107 0.00119 0.00000 0.01579 0.01585 2.10691 A26 1.70656 -0.00125 0.00000 -0.01127 -0.01071 1.69585 A27 1.70291 0.00011 0.00000 0.00604 0.00631 1.70922 A28 2.05897 -0.00099 0.00000 0.00663 0.00588 2.06485 A29 2.10246 0.00011 0.00000 -0.01083 -0.01039 2.09207 A30 2.10919 0.00085 0.00000 0.00445 0.00481 2.11400 A31 2.35103 0.00037 0.00000 0.00018 0.00039 2.35142 A32 1.90211 0.00025 0.00000 0.00298 0.00256 1.90468 A33 2.03002 -0.00062 0.00000 -0.00316 -0.00295 2.02707 A34 1.78466 -0.00069 0.00000 -0.02538 -0.02477 1.75989 A35 1.85902 0.00081 0.00000 0.01736 0.01637 1.87539 A36 1.54104 -0.00006 0.00000 0.00390 0.00435 1.54538 A37 1.86673 -0.00003 0.00000 -0.00046 -0.00021 1.86652 A38 2.09671 0.00034 0.00000 0.00883 0.00893 2.10563 A39 2.20315 -0.00036 0.00000 -0.00714 -0.00744 2.19572 A40 1.89056 -0.00020 0.00000 -0.00952 -0.01066 1.87990 A41 1.70502 0.00087 0.00000 0.02421 0.02500 1.73003 A42 1.55938 -0.00058 0.00000 -0.00552 -0.00512 1.55426 A43 1.86994 -0.00056 0.00000 -0.00354 -0.00346 1.86647 A44 2.19753 0.00037 0.00000 0.00751 0.00734 2.20486 A45 2.11060 0.00023 0.00000 -0.00766 -0.00755 2.10306 A46 2.35303 -0.00019 0.00000 -0.00021 0.00001 2.35304 A47 1.89999 0.00089 0.00000 0.00592 0.00546 1.90545 A48 2.03002 -0.00069 0.00000 -0.00582 -0.00560 2.02442 A49 1.88565 -0.00055 0.00000 -0.00405 -0.00403 1.88162 D1 0.56375 0.00013 0.00000 0.02704 0.02596 0.58971 D2 -2.95686 -0.00021 0.00000 0.00830 0.00785 -2.94901 D3 -1.15275 0.00026 0.00000 -0.00279 -0.00265 -1.15540 D4 -2.74673 0.00017 0.00000 0.02744 0.02669 -2.72004 D5 0.01584 -0.00018 0.00000 0.00870 0.00858 0.02443 D6 1.81996 0.00029 0.00000 -0.00239 -0.00192 1.81804 D7 -0.01979 0.00005 0.00000 0.02553 0.02548 0.00569 D8 2.95360 -0.00004 0.00000 0.02764 0.02801 2.98161 D9 -2.99374 0.00018 0.00000 0.02638 0.02601 -2.96773 D10 -0.02035 0.00009 0.00000 0.02849 0.02854 0.00818 D11 -0.45376 -0.00099 0.00000 -0.13213 -0.13231 -0.58608 D12 1.65507 -0.00047 0.00000 -0.13144 -0.13159 1.52348 D13 -2.60877 -0.00096 0.00000 -0.14101 -0.14048 -2.74925 D14 3.05330 -0.00043 0.00000 -0.11151 -0.11197 2.94133 D15 -1.12105 0.00010 0.00000 -0.11082 -0.11124 -1.23229 D16 0.89830 -0.00040 0.00000 -0.12038 -0.12013 0.77816 D17 1.28535 -0.00041 0.00000 -0.10385 -0.10437 1.18098 D18 -2.88901 0.00012 0.00000 -0.10317 -0.10364 -2.99265 D19 -0.86966 -0.00037 0.00000 -0.11273 -0.11253 -0.98220 D20 -0.88005 0.00111 0.00000 -0.03679 -0.03660 -0.91664 D21 1.07587 0.00109 0.00000 -0.04150 -0.04141 1.03446 D22 -2.98308 0.00084 0.00000 -0.04440 -0.04449 -3.02758 D23 -2.99852 0.00016 0.00000 -0.03573 -0.03470 -3.03322 D24 -1.04261 0.00014 0.00000 -0.04044 -0.03950 -1.08212 D25 1.18163 -0.00011 0.00000 -0.04335 -0.04259 1.13903 D26 1.24022 0.00024 0.00000 -0.04338 -0.04305 1.19718 D27 -3.08705 0.00021 0.00000 -0.04809 -0.04785 -3.13490 D28 -0.86281 -0.00003 0.00000 -0.05100 -0.05094 -0.91375 D29 -0.13504 -0.00015 0.00000 0.16006 0.16043 0.02539 D30 1.94714 -0.00003 0.00000 0.16860 0.16873 2.11588 D31 -2.30422 0.00029 0.00000 0.16754 0.16828 -2.13594 D32 -2.23217 -0.00026 0.00000 0.16726 0.16756 -2.06461 D33 -0.14998 -0.00014 0.00000 0.17580 0.17586 0.02588 D34 1.88184 0.00018 0.00000 0.17474 0.17540 2.05724 D35 2.02517 -0.00038 0.00000 0.16146 0.16118 2.18635 D36 -2.17583 -0.00026 0.00000 0.17000 0.16948 -2.00634 D37 -0.14401 0.00006 0.00000 0.16894 0.16903 0.02502 D38 0.66640 -0.00103 0.00000 -0.13154 -0.13086 0.53554 D39 -2.87462 -0.00038 0.00000 -0.09901 -0.09837 -2.97299 D40 -1.11092 0.00021 0.00000 -0.10613 -0.10521 -1.21613 D41 -1.43537 -0.00079 0.00000 -0.13684 -0.13640 -1.57176 D42 1.30680 -0.00014 0.00000 -0.10431 -0.10390 1.20290 D43 3.07050 0.00045 0.00000 -0.11143 -0.11074 2.95975 D44 2.82968 -0.00094 0.00000 -0.13024 -0.13034 2.69934 D45 -0.71134 -0.00029 0.00000 -0.09770 -0.09784 -0.80918 D46 1.05236 0.00030 0.00000 -0.10482 -0.10469 0.94767 D47 -0.60683 0.00007 0.00000 0.02378 0.02498 -0.58185 D48 2.70365 0.00023 0.00000 0.02320 0.02394 2.72759 D49 2.94689 -0.00035 0.00000 -0.00363 -0.00302 2.94387 D50 -0.02582 -0.00019 0.00000 -0.00421 -0.00405 -0.02987 D51 1.14249 -0.00003 0.00000 -0.00816 -0.00813 1.13436 D52 -1.83022 0.00013 0.00000 -0.00873 -0.00917 -1.83939 D53 1.17718 -0.00058 0.00000 -0.03997 -0.04095 1.13623 D54 3.11407 -0.00089 0.00000 -0.03657 -0.03760 3.07646 D55 -1.05483 -0.00069 0.00000 -0.04350 -0.04428 -1.09911 D56 -0.92790 0.00076 0.00000 -0.03910 -0.03909 -0.96699 D57 1.00898 0.00045 0.00000 -0.03570 -0.03574 0.97324 D58 3.12327 0.00065 0.00000 -0.04263 -0.04242 3.08085 D59 -3.05058 -0.00020 0.00000 -0.05424 -0.05444 -3.10503 D60 -1.11370 -0.00052 0.00000 -0.05084 -0.05110 -1.16480 D61 1.00059 -0.00032 0.00000 -0.05777 -0.05777 0.94281 D62 -1.19850 0.00031 0.00000 0.00266 0.00213 -1.19637 D63 3.13455 -0.00029 0.00000 -0.00582 -0.00564 3.12891 D64 0.46327 -0.00009 0.00000 -0.00562 -0.00545 0.45782 D65 1.95103 0.00062 0.00000 0.00228 0.00164 1.95267 D66 0.00089 0.00002 0.00000 -0.00619 -0.00613 -0.00523 D67 -2.67038 0.00022 0.00000 -0.00599 -0.00594 -2.67632 D68 0.01474 -0.00003 0.00000 -0.01372 -0.01384 0.00090 D69 -3.12055 0.00021 0.00000 -0.01402 -0.01424 -3.13480 D70 -0.09060 0.00111 0.00000 0.06582 0.06594 -0.02467 D71 -1.91371 0.00045 0.00000 0.04384 0.04353 -1.87018 D72 1.70706 0.00036 0.00000 0.05445 0.05401 1.76107 D73 1.80784 0.00067 0.00000 0.04440 0.04482 1.85266 D74 -0.01526 0.00000 0.00000 0.02243 0.02241 0.00715 D75 -2.67768 -0.00008 0.00000 0.03303 0.03289 -2.64479 D76 -1.84113 0.00070 0.00000 0.04994 0.05049 -1.79063 D77 2.61895 0.00004 0.00000 0.02796 0.02809 2.64704 D78 -0.04346 -0.00005 0.00000 0.03857 0.03857 -0.00490 D79 1.23221 -0.00027 0.00000 -0.02232 -0.02168 1.21052 D80 -1.92880 0.00003 0.00000 -0.02969 -0.02897 -1.95777 D81 -3.09732 -0.00030 0.00000 -0.02420 -0.02446 -3.12178 D82 0.02487 -0.00001 0.00000 -0.03157 -0.03175 -0.00689 D83 -0.40612 -0.00016 0.00000 -0.02923 -0.02937 -0.43549 D84 2.71606 0.00013 0.00000 -0.03659 -0.03666 2.67940 D85 -0.02424 0.00002 0.00000 0.02760 0.02782 0.00358 D86 3.10199 0.00025 0.00000 0.02181 0.02211 3.12411 Item Value Threshold Converged? Maximum Force 0.008151 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.331400 0.001800 NO RMS Displacement 0.064590 0.001200 NO Predicted change in Energy=-2.153559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920082 -0.726443 -1.419379 2 6 0 -1.334571 -1.355835 -0.271113 3 6 0 -2.397433 -0.749756 0.569442 4 6 0 -2.384043 0.774637 0.582617 5 6 0 -1.325004 1.359076 -0.280488 6 6 0 -0.913723 0.673606 -1.438868 7 1 0 -0.456877 -1.299188 -2.234857 8 1 0 -1.178979 -2.438906 -0.161122 9 1 0 -3.385695 -1.106984 0.163780 10 1 0 -3.374974 1.157126 0.209318 11 1 0 -1.162644 2.447716 -0.181159 12 1 0 -0.447286 1.208894 -2.282480 13 1 0 -2.277147 1.154160 1.633177 14 1 0 -2.323517 -1.143009 1.616158 15 6 0 1.467821 -1.124671 0.174731 16 6 0 0.295026 -0.709017 0.994177 17 6 0 0.283977 0.697925 1.010283 18 6 0 1.442418 1.149906 0.193620 19 1 0 -0.094256 -1.361033 1.781357 20 1 0 -0.116510 1.333480 1.804703 21 8 0 1.948891 -2.195876 -0.153393 22 8 0 1.909299 2.234642 -0.109213 23 8 0 2.134480 0.022854 -0.291273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373481 0.000000 3 C 2.477603 1.484433 0.000000 4 C 2.899036 2.523719 1.524509 0.000000 5 C 2.410482 2.714944 2.513893 1.485962 0.000000 6 C 1.400199 2.378948 2.874137 2.501689 1.407432 7 H 1.098909 2.151707 3.454233 3.994105 3.411681 8 H 2.140740 1.099704 2.207166 3.511721 3.802662 9 H 2.954733 2.111437 1.126426 2.172379 3.244268 10 H 3.496710 3.272466 2.172896 1.125875 2.117327 11 H 3.415745 3.808498 3.508837 2.207796 1.105154 12 H 2.171177 3.377974 3.971504 3.485454 2.191100 13 H 3.833587 3.288594 2.184239 1.122115 2.147249 14 H 3.370110 2.141285 1.120592 2.179275 3.294651 15 C 2.898596 2.847037 3.903402 4.314001 3.765116 16 C 2.702229 2.162156 2.726058 3.089987 2.919979 17 C 3.062979 2.911976 3.078974 2.703168 2.166109 18 C 3.421090 3.769135 4.300513 3.864447 2.815520 19 H 3.365918 2.398133 2.673391 3.352788 3.628352 20 H 3.909439 3.609031 3.326913 2.635812 2.410215 21 O 3.463086 3.391261 4.637271 5.304713 4.834483 22 O 4.299995 4.841532 5.283479 4.587269 3.355096 23 O 3.341320 3.733029 4.677177 4.663251 3.708589 6 7 8 9 10 6 C 0.000000 7 H 2.175827 0.000000 8 H 3.375015 2.474018 0.000000 9 H 3.442328 3.790564 2.597917 0.000000 10 H 3.001344 4.530206 4.229784 2.264594 0.000000 11 H 2.188895 4.330713 4.886690 4.206760 2.590850 12 H 1.102624 2.508552 4.282754 4.470093 3.844880 13 H 3.395190 4.928893 4.163605 2.915610 1.797945 14 H 3.823715 4.282412 2.479524 1.799701 2.894026 15 C 3.392529 3.088856 2.974149 4.853561 5.353547 16 C 3.048348 3.367539 2.549494 3.794159 4.191348 17 C 2.726429 3.881785 3.654058 4.176213 3.773637 18 C 2.905732 3.937369 4.458378 5.329645 4.817423 19 H 3.896297 4.033025 2.472177 3.676230 4.424426 20 H 3.404664 4.833718 4.384541 4.397279 3.632347 21 O 4.252168 3.305187 3.137307 5.453815 6.302200 22 O 3.489165 4.754482 5.601982 6.267213 5.402412 23 O 3.321445 3.498634 4.129916 5.652958 5.647234 11 12 13 14 15 11 H 0.000000 12 H 2.542041 0.000000 13 H 2.491429 4.322472 0.000000 14 H 4.179866 4.924538 2.297701 0.000000 15 C 4.450613 3.892435 4.620057 4.056143 0.000000 16 C 3.670310 3.868578 3.239726 2.726165 1.489869 17 C 2.563984 3.411469 2.674978 3.248869 2.328409 18 C 2.934470 3.115370 3.988422 4.632855 2.274797 19 H 4.415822 4.821196 3.333642 2.245981 2.253264 20 H 2.505906 4.102439 2.174840 3.322563 3.348047 21 O 5.589755 4.676230 5.681019 4.742712 1.219251 22 O 3.080164 3.365820 4.661512 5.683499 3.400075 23 O 4.094277 3.469454 4.944271 4.987110 1.406558 16 17 18 19 20 16 C 0.000000 17 C 1.407078 0.000000 18 C 2.326585 1.487686 0.000000 19 H 1.093763 2.230902 3.344711 0.000000 20 H 2.235645 1.093354 2.249343 2.694706 0.000000 21 O 2.502586 3.535557 3.401645 2.935076 4.533914 22 O 3.533904 2.501288 1.219155 4.529610 2.929005 23 O 2.360426 2.360959 1.408658 3.343382 3.343324 21 22 23 21 O 0.000000 22 O 4.430914 0.000000 23 O 2.230743 2.230663 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 -0.865258 0.750704 1.417721 2 6 0 -1.313134 1.361255 0.271822 3 6 0 -2.397658 0.740082 -0.529110 4 6 0 -2.381099 -0.784303 -0.518871 5 6 0 -1.296999 -1.353154 0.323280 6 6 0 -0.855102 -0.648853 1.458864 7 1 0 -0.380777 1.337022 2.210886 8 1 0 -1.163194 2.442762 0.140637 9 1 0 -3.375026 1.101754 -0.101579 10 1 0 -3.360320 -1.162768 -0.112073 11 1 0 -1.134948 -2.442908 0.236442 12 1 0 -0.364029 -1.169983 2.297345 13 1 0 -2.302721 -1.180028 -1.565961 14 1 0 -2.353936 1.117035 -1.583492 15 6 0 1.476235 1.128426 -0.248591 16 6 0 0.281967 0.697778 -1.028320 17 6 0 0.273743 -0.709262 -1.022159 18 6 0 1.455600 -1.146212 -0.231274 19 1 0 -0.130675 1.336651 -1.814377 20 1 0 -0.147310 -1.357934 -1.795052 21 8 0 1.963795 2.205543 0.049194 22 8 0 1.933282 -2.225189 0.075264 23 8 0 2.158320 -0.010400 0.216425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581911 0.8588983 0.6522865 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7995627124 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004251 0.000757 -0.001676 Ang= -0.53 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) = -0.504759928642E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005982523 0.014115812 -0.015114084 2 6 -0.004204846 -0.011405312 0.013401328 3 6 -0.004486397 0.001617363 0.003943721 4 6 -0.002170876 -0.002082170 -0.000165886 5 6 0.007179023 -0.006635490 -0.014558820 6 6 -0.003329669 0.009276899 0.009996545 7 1 0.001089476 0.000319035 -0.002089219 8 1 -0.000479165 -0.003040855 0.001407605 9 1 -0.000452477 0.000450501 0.000198054 10 1 -0.000487747 -0.000419955 -0.000114791 11 1 0.000291477 -0.002566774 -0.001923132 12 1 -0.000887528 0.000196062 0.002317756 13 1 -0.000388525 -0.000553452 0.000538938 14 1 -0.000375997 0.000133974 0.001645691 15 6 -0.001943978 -0.000103545 0.000494716 16 6 0.001059017 0.000462104 0.002906971 17 6 0.000558995 -0.000052312 -0.000830761 18 6 0.001299517 -0.000297821 0.001573278 19 1 0.000065964 -0.000205285 -0.000756023 20 1 -0.000005086 -0.000146896 -0.000468753 21 8 0.001137042 -0.003194087 -0.000493687 22 8 0.000720870 0.003498328 -0.001129802 23 8 -0.000171614 0.000633876 -0.000779646 ------------------------------------------------------------------- Cartesian Forces: Max 0.015114084 RMS 0.004548831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020848303 RMS 0.002476561 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08107 -0.02699 0.00143 0.00756 0.01170 Eigenvalues --- 0.01416 0.01745 0.01991 0.02031 0.02309 Eigenvalues --- 0.02583 0.02927 0.03155 0.03572 0.03731 Eigenvalues --- 0.04061 0.04725 0.05082 0.05185 0.05433 Eigenvalues --- 0.06844 0.07055 0.07365 0.07414 0.08199 Eigenvalues --- 0.08531 0.08631 0.08736 0.09657 0.10876 Eigenvalues --- 0.11254 0.12849 0.13100 0.15095 0.15538 Eigenvalues --- 0.15773 0.20502 0.22127 0.24994 0.25038 Eigenvalues --- 0.27151 0.29764 0.31161 0.31194 0.31393 Eigenvalues --- 0.31413 0.31598 0.32394 0.32662 0.33398 Eigenvalues --- 0.33400 0.33805 0.33849 0.33881 0.33913 Eigenvalues --- 0.35861 0.43393 0.44062 0.46286 0.55087 Eigenvalues --- 0.63226 0.94914 1.00952 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.57559 0.53566 0.14865 -0.14810 -0.14501 D67 D84 R13 D4 D1 1 -0.12958 0.12885 -0.11839 -0.11712 -0.11668 RFO step: Lambda0=2.655397645D-05 Lambda=-2.72401998D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07990162 RMS(Int)= 0.00285980 Iteration 2 RMS(Cart)= 0.00350204 RMS(Int)= 0.00125324 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00125323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59550 0.02085 0.00000 0.10130 0.10117 2.69667 R2 2.64599 -0.00148 0.00000 0.00017 0.00098 2.64697 R3 2.07664 0.00184 0.00000 0.00660 0.00660 2.08323 R4 2.80517 0.00465 0.00000 0.01849 0.01875 2.82392 R5 2.07814 0.00307 0.00000 0.01728 0.01728 2.09542 R6 4.08588 0.00098 0.00000 -0.00885 -0.00896 4.07693 R7 2.88090 -0.00138 0.00000 -0.01686 -0.01740 2.86351 R8 2.12864 0.00018 0.00000 0.00324 0.00324 2.13188 R9 2.11761 0.00147 0.00000 0.00301 0.00301 2.12062 R10 2.80806 0.00582 0.00000 0.02818 0.02747 2.83553 R11 2.12760 0.00032 0.00000 0.00065 0.00065 2.12825 R12 2.12049 0.00028 0.00000 -0.00248 -0.00248 2.11801 R13 2.65966 -0.01510 0.00000 -0.07463 -0.07376 2.58590 R14 2.08844 -0.00266 0.00000 -0.00953 -0.00953 2.07891 R15 4.09335 0.00158 0.00000 -0.13407 -0.13400 3.95936 R16 2.08366 -0.00205 0.00000 -0.01269 -0.01269 2.07097 R17 2.81544 0.00031 0.00000 0.00951 0.00934 2.82479 R18 2.30405 0.00339 0.00000 0.00624 0.00624 2.31029 R19 2.65801 0.00238 0.00000 0.00604 0.00647 2.66447 R20 2.65899 0.00122 0.00000 0.01422 0.01329 2.67228 R21 2.06691 -0.00045 0.00000 0.00117 0.00117 2.06808 R22 2.81132 0.00137 0.00000 0.01539 0.01525 2.82657 R23 2.06614 -0.00042 0.00000 0.00289 0.00289 2.06904 R24 2.30387 0.00367 0.00000 0.00710 0.00710 2.31096 R25 2.66198 0.00117 0.00000 0.00894 0.00938 2.67136 A1 2.06145 -0.00253 0.00000 -0.01747 -0.01897 2.04248 A2 2.10455 0.00276 0.00000 0.04279 0.04330 2.14785 A3 2.10470 -0.00026 0.00000 -0.02025 -0.01991 2.08478 A4 2.09714 -0.00227 0.00000 -0.01787 -0.01716 2.07998 A5 2.08545 0.00288 0.00000 0.03372 0.03411 2.11956 A6 1.69583 -0.00289 0.00000 -0.03512 -0.03684 1.65899 A7 2.03396 -0.00042 0.00000 -0.01657 -0.01740 2.01657 A8 1.65704 0.00244 0.00000 0.03721 0.03674 1.69378 A9 1.70062 -0.00003 0.00000 0.00011 0.00247 1.70309 A10 1.98981 -0.00339 0.00000 -0.01201 -0.01231 1.97750 A11 1.87002 0.00185 0.00000 -0.00237 -0.00255 1.86747 A12 1.91602 0.00118 0.00000 0.00396 0.00425 1.92026 A13 1.90491 -0.00006 0.00000 -0.00625 -0.00555 1.89935 A14 1.92011 0.00114 0.00000 0.01649 0.01591 1.93602 A15 1.85768 -0.00055 0.00000 0.00027 0.00025 1.85793 A16 1.97634 0.00276 0.00000 0.00731 0.00626 1.98259 A17 1.90615 -0.00045 0.00000 0.00421 0.00492 1.91107 A18 1.92530 -0.00202 0.00000 -0.00862 -0.00876 1.91653 A19 1.87661 -0.00109 0.00000 0.00252 0.00291 1.87952 A20 1.92078 0.00022 0.00000 0.00434 0.00458 1.92536 A21 1.85393 0.00047 0.00000 -0.01061 -0.01077 1.84316 A22 2.08836 0.00273 0.00000 0.01465 0.01551 2.10387 A23 2.02632 0.00004 0.00000 -0.02364 -0.02310 2.00322 A24 1.63406 -0.00046 0.00000 -0.05815 -0.05932 1.57475 A25 2.10691 -0.00304 0.00000 -0.02005 -0.02434 2.08257 A26 1.69585 0.00135 0.00000 0.07398 0.07279 1.76864 A27 1.70922 -0.00006 0.00000 0.05933 0.06074 1.76995 A28 2.06485 0.00267 0.00000 0.00892 0.00822 2.07307 A29 2.09207 0.00013 0.00000 -0.01138 -0.01150 2.08058 A30 2.11400 -0.00275 0.00000 0.00742 0.00760 2.12161 A31 2.35142 -0.00031 0.00000 -0.00827 -0.00792 2.34349 A32 1.90468 -0.00044 0.00000 0.00039 -0.00040 1.90428 A33 2.02707 0.00075 0.00000 0.00798 0.00831 2.03538 A34 1.75989 0.00082 0.00000 0.07675 0.07972 1.83961 A35 1.87539 -0.00073 0.00000 -0.02910 -0.03351 1.84188 A36 1.54538 -0.00065 0.00000 -0.05172 -0.04981 1.49557 A37 1.86652 -0.00024 0.00000 -0.00611 -0.00628 1.86025 A38 2.10563 -0.00038 0.00000 -0.01084 -0.01021 2.09542 A39 2.19572 0.00095 0.00000 0.02365 0.02336 2.21907 A40 1.87990 0.00051 0.00000 0.03159 0.02698 1.90688 A41 1.73003 -0.00122 0.00000 -0.06938 -0.06756 1.66246 A42 1.55426 0.00065 0.00000 0.04879 0.04973 1.60399 A43 1.86647 0.00122 0.00000 0.00831 0.00870 1.87517 A44 2.20486 -0.00101 0.00000 0.00614 0.00504 2.20990 A45 2.10306 -0.00029 0.00000 -0.02626 -0.02558 2.07748 A46 2.35304 0.00019 0.00000 0.00554 0.00588 2.35893 A47 1.90545 -0.00148 0.00000 -0.01206 -0.01277 1.89268 A48 2.02442 0.00130 0.00000 0.00652 0.00690 2.03132 A49 1.88162 0.00094 0.00000 0.00957 0.00913 1.89075 D1 0.58971 0.00006 0.00000 -0.00531 -0.00473 0.58497 D2 -2.94901 0.00052 0.00000 -0.01101 -0.01002 -2.95903 D3 -1.15540 -0.00053 0.00000 -0.02358 -0.02200 -1.17740 D4 -2.72004 -0.00018 0.00000 0.02642 0.02628 -2.69376 D5 0.02443 0.00029 0.00000 0.02071 0.02100 0.04542 D6 1.81804 -0.00076 0.00000 0.00815 0.00902 1.82705 D7 0.00569 -0.00014 0.00000 0.04227 0.04155 0.04724 D8 2.98161 -0.00010 0.00000 0.07624 0.07437 3.05598 D9 -2.96773 -0.00021 0.00000 0.00421 0.00534 -2.96239 D10 0.00818 -0.00017 0.00000 0.03819 0.03815 0.04634 D11 -0.58608 0.00196 0.00000 -0.03910 -0.03905 -0.62513 D12 1.52348 0.00107 0.00000 -0.05615 -0.05531 1.46818 D13 -2.74925 0.00203 0.00000 -0.05511 -0.05424 -2.80349 D14 2.94133 0.00076 0.00000 -0.04468 -0.04552 2.89582 D15 -1.23229 -0.00013 0.00000 -0.06173 -0.06177 -1.29406 D16 0.77816 0.00083 0.00000 -0.06068 -0.06070 0.71746 D17 1.18098 -0.00041 0.00000 -0.06129 -0.06382 1.11716 D18 -2.99265 -0.00130 0.00000 -0.07835 -0.08007 -3.07272 D19 -0.98220 -0.00034 0.00000 -0.07730 -0.07901 -1.06121 D20 -0.91664 -0.00234 0.00000 0.09814 0.09745 -0.81919 D21 1.03446 -0.00251 0.00000 0.11362 0.11109 1.14555 D22 -3.02758 -0.00189 0.00000 0.11344 0.11369 -2.91389 D23 -3.03322 0.00000 0.00000 0.11524 0.11498 -2.91824 D24 -1.08212 -0.00016 0.00000 0.13072 0.12862 -0.95349 D25 1.13903 0.00046 0.00000 0.13053 0.13122 1.27025 D26 1.19718 -0.00003 0.00000 0.12499 0.12492 1.32210 D27 -3.13490 -0.00020 0.00000 0.14047 0.13857 -2.99634 D28 -0.91375 0.00043 0.00000 0.14029 0.14116 -0.77259 D29 0.02539 0.00066 0.00000 0.05884 0.05864 0.08402 D30 2.11588 0.00074 0.00000 0.06969 0.06991 2.18578 D31 -2.13594 -0.00011 0.00000 0.05438 0.05478 -2.08117 D32 -2.06461 0.00056 0.00000 0.07416 0.07361 -1.99100 D33 0.02588 0.00064 0.00000 0.08501 0.08489 0.11076 D34 2.05724 -0.00021 0.00000 0.06970 0.06975 2.12700 D35 2.18635 0.00060 0.00000 0.06808 0.06749 2.25384 D36 -2.00634 0.00069 0.00000 0.07893 0.07876 -1.92758 D37 0.02502 -0.00016 0.00000 0.06362 0.06363 0.08865 D38 0.53554 0.00189 0.00000 -0.00980 -0.00984 0.52569 D39 -2.97299 0.00043 0.00000 -0.09731 -0.09710 -3.07009 D40 -1.21613 0.00014 0.00000 -0.06398 -0.06163 -1.27776 D41 -1.57176 0.00149 0.00000 -0.02136 -0.02202 -1.59379 D42 1.20290 0.00004 0.00000 -0.10887 -0.10928 1.09362 D43 2.95975 -0.00026 0.00000 -0.07554 -0.07380 2.88595 D44 2.69934 0.00142 0.00000 -0.01245 -0.01325 2.68609 D45 -0.80918 -0.00004 0.00000 -0.09996 -0.10050 -0.90969 D46 0.94767 -0.00034 0.00000 -0.06662 -0.06503 0.88264 D47 -0.58185 -0.00022 0.00000 -0.03413 -0.03470 -0.61655 D48 2.72759 -0.00056 0.00000 -0.06670 -0.06643 2.66116 D49 2.94387 0.00058 0.00000 0.05777 0.05567 2.99954 D50 -0.02987 0.00024 0.00000 0.02520 0.02393 -0.00594 D51 1.13436 0.00062 0.00000 -0.05515 -0.05683 1.07753 D52 -1.83939 0.00028 0.00000 -0.08771 -0.08856 -1.92795 D53 1.13623 -0.00021 0.00000 0.14147 0.14239 1.27863 D54 3.07646 0.00078 0.00000 0.13180 0.13150 -3.07522 D55 -1.09911 0.00050 0.00000 0.10847 0.10752 -0.99159 D56 -0.96699 -0.00311 0.00000 0.12628 0.12903 -0.83796 D57 0.97324 -0.00212 0.00000 0.11661 0.11814 1.09138 D58 3.08085 -0.00239 0.00000 0.09328 0.09416 -3.10817 D59 -3.10503 -0.00026 0.00000 0.11482 0.11390 -2.99113 D60 -1.16480 0.00073 0.00000 0.10516 0.10301 -1.06178 D61 0.94281 0.00045 0.00000 0.08182 0.07903 1.02184 D62 -1.19637 -0.00018 0.00000 0.06238 0.05974 -1.13663 D63 3.12891 0.00037 0.00000 0.06507 0.06585 -3.08842 D64 0.45782 -0.00054 0.00000 0.04522 0.04576 0.50358 D65 1.95267 -0.00012 0.00000 0.04578 0.04270 1.99537 D66 -0.00523 0.00043 0.00000 0.04847 0.04881 0.04358 D67 -2.67632 -0.00049 0.00000 0.02862 0.02872 -2.64760 D68 0.00090 -0.00001 0.00000 -0.05580 -0.05695 -0.05605 D69 -3.13480 0.00003 0.00000 -0.06887 -0.07053 3.07786 D70 -0.02467 -0.00180 0.00000 -0.15510 -0.15604 -0.18071 D71 -1.87018 -0.00114 0.00000 -0.09331 -0.09431 -1.96448 D72 1.76107 -0.00101 0.00000 -0.06107 -0.06271 1.69836 D73 1.85266 -0.00128 0.00000 -0.08326 -0.08315 1.76951 D74 0.00715 -0.00063 0.00000 -0.02147 -0.02142 -0.01427 D75 -2.64479 -0.00049 0.00000 0.01078 0.01018 -2.63460 D76 -1.79063 -0.00080 0.00000 -0.07473 -0.07378 -1.86441 D77 2.64704 -0.00015 0.00000 -0.01294 -0.01205 2.63500 D78 -0.00490 -0.00001 0.00000 0.01930 0.01956 0.01466 D79 1.21052 -0.00043 0.00000 -0.02138 -0.01838 1.19215 D80 -1.95777 0.00022 0.00000 -0.02155 -0.01782 -1.97558 D81 -3.12178 0.00000 0.00000 -0.01184 -0.01297 -3.13475 D82 -0.00689 0.00065 0.00000 -0.01200 -0.01241 -0.01929 D83 -0.43549 -0.00040 0.00000 -0.03167 -0.03242 -0.46791 D84 2.67940 0.00025 0.00000 -0.03184 -0.03186 2.64755 D85 0.00358 -0.00039 0.00000 0.04237 0.04321 0.04679 D86 3.12411 0.00012 0.00000 0.04228 0.04370 -3.11538 Item Value Threshold Converged? Maximum Force 0.020848 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.229728 0.001800 NO RMS Displacement 0.079956 0.001200 NO Predicted change in Energy=-1.058385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920365 -0.777758 -1.425130 2 6 0 -1.373469 -1.392475 -0.219646 3 6 0 -2.430621 -0.715111 0.590729 4 6 0 -2.314946 0.795755 0.584127 5 6 0 -1.236814 1.311595 -0.323084 6 6 0 -0.890235 0.622352 -1.453279 7 1 0 -0.484771 -1.346214 -2.263224 8 1 0 -1.267777 -2.483396 -0.051508 9 1 0 -3.425153 -1.006012 0.144652 10 1 0 -3.290557 1.245954 0.246670 11 1 0 -1.088403 2.401136 -0.289719 12 1 0 -0.472735 1.130765 -2.329765 13 1 0 -2.155995 1.169095 1.628898 14 1 0 -2.424368 -1.112985 1.639995 15 6 0 1.519939 -1.072049 0.137301 16 6 0 0.314839 -0.757250 0.963801 17 6 0 0.224893 0.652643 1.025643 18 6 0 1.381105 1.209719 0.257451 19 1 0 -0.042010 -1.475457 1.708452 20 1 0 -0.206998 1.244428 1.839299 21 8 0 2.029786 -2.106316 -0.268884 22 8 0 1.787733 2.332951 -0.004300 23 8 0 2.156090 0.131934 -0.228456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427016 0.000000 3 C 2.519621 1.494356 0.000000 4 C 2.908250 2.514117 1.515303 0.000000 5 C 2.383284 2.709496 2.523443 1.500497 0.000000 6 C 1.400717 2.411409 2.887831 2.492167 1.368398 7 H 1.102400 2.228932 3.511363 4.005619 3.375449 8 H 2.217371 1.108850 2.211675 3.500490 3.804821 9 H 2.964840 2.119309 1.128141 2.161496 3.221631 10 H 3.536685 3.294539 2.168789 1.126221 2.132319 11 H 3.379758 3.804952 3.505387 2.201196 1.100109 12 H 2.158980 3.410376 3.971128 3.463631 2.154828 13 H 3.826762 3.254398 2.168743 1.120800 2.162275 14 H 3.430655 2.154244 1.122186 2.184060 3.338046 15 C 2.912539 2.932899 3.992484 4.288904 3.673337 16 C 2.689450 2.157416 2.771012 3.077620 2.888567 17 C 3.060057 2.878891 3.018552 2.581898 2.095202 18 C 3.475328 3.819256 4.283142 3.733481 2.683450 19 H 3.328307 2.344617 2.744611 3.404225 3.649980 20 H 3.905717 3.543045 3.216087 2.494034 2.396024 21 O 3.435893 3.477663 4.750749 5.293991 4.728184 22 O 4.362231 4.890641 5.238248 4.420542 3.208220 23 O 3.424053 3.844696 4.735659 4.592506 3.593376 6 7 8 9 10 6 C 0.000000 7 H 2.166948 0.000000 8 H 3.428290 2.607292 0.000000 9 H 3.410390 3.815684 2.622101 0.000000 10 H 3.006701 4.570704 4.253070 2.258291 0.000000 11 H 2.134763 4.278052 4.893626 4.154244 2.543942 12 H 1.095909 2.477901 4.345653 4.405147 3.819869 13 H 3.376520 4.926295 4.117449 2.923156 1.789886 14 H 3.864363 4.364808 2.465140 1.802516 2.873366 15 C 3.348116 3.139515 3.130321 4.945538 5.340971 16 C 3.032784 3.376381 2.552471 3.836721 4.186405 17 C 2.718359 3.913527 3.636352 4.104889 3.649274 18 C 2.903546 4.045750 4.555341 5.293610 4.671815 19 H 3.888036 3.998369 2.369790 3.756528 4.482849 20 H 3.419774 4.859967 4.312433 4.277012 3.470562 21 O 4.168326 3.298204 3.326163 5.580146 6.309481 22 O 3.492448 4.878859 5.703995 6.192337 5.199382 23 O 3.319758 3.646828 4.312091 5.708275 5.579673 11 12 13 14 15 11 H 0.000000 12 H 2.480862 0.000000 13 H 2.517691 4.301841 0.000000 14 H 4.225831 4.960068 2.297833 0.000000 15 C 4.364495 3.861289 4.556323 4.221057 0.000000 16 C 3.676385 3.877170 3.202839 2.843772 1.494814 17 C 2.551892 3.460353 2.509834 3.242445 2.332565 18 C 2.795951 3.183809 3.793889 4.667763 2.289143 19 H 4.485042 4.825464 3.386579 2.410747 2.251875 20 H 2.578288 4.179070 1.961767 3.242506 3.353383 21 O 5.480936 4.581324 5.643638 4.946717 1.222553 22 O 2.891067 3.458721 4.424351 5.685065 3.418448 23 O 3.959769 3.510539 4.808278 5.101130 1.409979 16 17 18 19 20 16 C 0.000000 17 C 1.414112 0.000000 18 C 2.346235 1.495754 0.000000 19 H 1.094380 2.250839 3.367615 0.000000 20 H 2.246224 1.094886 2.241767 2.728025 0.000000 21 O 2.506099 3.541933 3.419634 2.932606 4.546990 22 O 3.557524 2.515290 1.222910 4.559106 2.926207 23 O 2.366924 2.360810 1.413622 3.341701 3.331282 21 22 23 21 O 0.000000 22 O 4.453726 0.000000 23 O 2.242175 2.242857 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 -0.891453 0.853519 1.391559 2 6 0 -1.396375 1.381136 0.165571 3 6 0 -2.453018 0.624985 -0.572563 4 6 0 -2.289215 -0.878611 -0.480313 5 6 0 -1.171038 -1.306565 0.424136 6 6 0 -0.816058 -0.540859 1.501260 7 1 0 -0.451610 1.483930 2.181753 8 1 0 -1.330025 2.462743 -0.069532 9 1 0 -3.443847 0.911927 -0.115807 10 1 0 -3.240512 -1.337030 -0.088830 11 1 0 -0.989009 -2.391184 0.450737 12 1 0 -0.359006 -0.983150 2.393727 13 1 0 -2.146837 -1.308781 -1.505435 14 1 0 -2.487855 0.959428 -1.643186 15 6 0 1.495026 1.127293 -0.255452 16 6 0 0.278596 0.727470 -1.026754 17 6 0 0.231892 -0.685667 -1.002799 18 6 0 1.425626 -1.160723 -0.236900 19 1 0 -0.120960 1.388795 -1.801785 20 1 0 -0.202847 -1.337783 -1.767340 21 8 0 1.982540 2.198887 0.074173 22 8 0 1.874713 -2.253531 0.078693 23 8 0 2.178822 -0.032951 0.162039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508602 0.8652018 0.6551026 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8611207261 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.015182 -0.001406 -0.005044 Ang= 1.84 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) = -0.458029034093E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 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 -0.011113683 -0.003389600 0.021773538 2 6 0.017223898 0.010501224 -0.019160557 3 6 0.002061836 -0.005350298 -0.005704107 4 6 -0.005358176 0.004929968 -0.003553450 5 6 -0.014824977 0.014007740 0.036358557 6 6 0.006372082 -0.032405569 -0.026901282 7 1 -0.001926141 -0.001932693 0.004976330 8 1 0.000064653 0.005351283 -0.004622151 9 1 0.000519668 -0.000501058 0.000679748 10 1 -0.000115443 -0.000802111 -0.000939362 11 1 0.002288670 0.003397862 0.001979181 12 1 0.002932682 0.002690571 -0.002490516 13 1 -0.001669682 0.001254423 0.001179724 14 1 0.000975079 0.001104739 -0.000060618 15 6 -0.002543352 0.000089376 0.000056401 16 6 -0.005838786 -0.002849010 -0.006197792 17 6 0.007349855 0.009019516 -0.007534665 18 6 0.004847539 -0.004849116 0.004996526 19 1 0.002198646 0.002493998 0.001848867 20 1 0.002829755 -0.001644511 0.001624948 21 8 -0.000597188 0.005020979 0.002309717 22 8 -0.002458430 -0.006613568 0.000889821 23 8 -0.003218506 0.000475853 -0.001508858 ------------------------------------------------------------------- Cartesian Forces: Max 0.036358557 RMS 0.009069257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033351111 RMS 0.004471426 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08174 0.00139 0.00261 0.00870 0.01239 Eigenvalues --- 0.01422 0.01783 0.02016 0.02018 0.02291 Eigenvalues --- 0.02646 0.02920 0.03161 0.03583 0.03729 Eigenvalues --- 0.04067 0.04736 0.05077 0.05212 0.05469 Eigenvalues --- 0.06722 0.07146 0.07308 0.07386 0.08195 Eigenvalues --- 0.08486 0.08672 0.08695 0.09612 0.10797 Eigenvalues --- 0.11101 0.12793 0.13454 0.15137 0.15614 Eigenvalues --- 0.15864 0.20492 0.22144 0.24994 0.25038 Eigenvalues --- 0.27191 0.29738 0.31161 0.31194 0.31393 Eigenvalues --- 0.31414 0.31611 0.32364 0.32725 0.33398 Eigenvalues --- 0.33401 0.33805 0.33850 0.33881 0.33915 Eigenvalues --- 0.35833 0.43444 0.45959 0.48402 0.55094 Eigenvalues --- 0.63269 0.94916 1.01093 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.56831 0.54967 0.15497 -0.14692 -0.14567 D67 D84 D4 R13 D1 1 -0.13249 0.13167 -0.12095 -0.11917 -0.11645 RFO step: Lambda0=6.856672326D-04 Lambda=-9.54332170D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04241034 RMS(Int)= 0.00094548 Iteration 2 RMS(Cart)= 0.00112427 RMS(Int)= 0.00039669 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00039669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69667 -0.02959 0.00000 -0.06228 -0.06234 2.63433 R2 2.64697 -0.00945 0.00000 -0.00716 -0.00690 2.64007 R3 2.08323 -0.00355 0.00000 -0.00518 -0.00518 2.07805 R4 2.82392 -0.00029 0.00000 -0.00383 -0.00366 2.82026 R5 2.09542 -0.00596 0.00000 -0.01251 -0.01251 2.08292 R6 4.07693 -0.00313 0.00000 0.01673 0.01673 4.09365 R7 2.86351 0.00374 0.00000 0.01200 0.01169 2.87520 R8 2.13188 -0.00060 0.00000 -0.00206 -0.00206 2.12982 R9 2.12062 -0.00044 0.00000 0.00038 0.00038 2.12101 R10 2.83553 -0.00298 0.00000 -0.01055 -0.01097 2.82455 R11 2.12825 0.00006 0.00000 0.00031 0.00031 2.12856 R12 2.11801 0.00128 0.00000 0.00397 0.00397 2.12197 R13 2.58590 0.03335 0.00000 0.05059 0.05089 2.63679 R14 2.07891 0.00373 0.00000 0.00453 0.00453 2.08344 R15 3.95936 0.00163 0.00000 0.12638 0.12645 4.08580 R16 2.07097 0.00436 0.00000 0.00939 0.00939 2.08036 R17 2.82479 -0.00470 0.00000 -0.00896 -0.00898 2.81581 R18 2.31029 -0.00526 0.00000 -0.00344 -0.00344 2.30685 R19 2.66447 -0.00408 0.00000 -0.00461 -0.00444 2.66003 R20 2.67228 -0.00074 0.00000 -0.01064 -0.01080 2.66148 R21 2.06808 -0.00110 0.00000 -0.00290 -0.00290 2.06518 R22 2.82657 -0.00470 0.00000 -0.01348 -0.01358 2.81299 R23 2.06904 -0.00080 0.00000 -0.00483 -0.00483 2.06420 R24 2.31096 -0.00708 0.00000 -0.00457 -0.00457 2.30640 R25 2.67136 -0.00448 0.00000 -0.00621 -0.00610 2.66526 A1 2.04248 0.00615 0.00000 0.01357 0.01304 2.05552 A2 2.14785 -0.00770 0.00000 -0.03208 -0.03191 2.11594 A3 2.08478 0.00152 0.00000 0.01589 0.01599 2.10077 A4 2.07998 0.00253 0.00000 0.00552 0.00571 2.08569 A5 2.11956 -0.00373 0.00000 -0.01615 -0.01592 2.10364 A6 1.65899 0.00130 0.00000 0.00993 0.00919 1.66818 A7 2.01657 0.00028 0.00000 0.00963 0.00928 2.02585 A8 1.69378 0.00121 0.00000 0.00146 0.00156 1.69533 A9 1.70309 -0.00013 0.00000 -0.00910 -0.00863 1.69446 A10 1.97750 0.00520 0.00000 0.01037 0.01055 1.98805 A11 1.86747 -0.00319 0.00000 -0.00384 -0.00391 1.86356 A12 1.92026 0.00002 0.00000 0.00508 0.00510 1.92536 A13 1.89935 0.00060 0.00000 -0.00226 -0.00215 1.89721 A14 1.93602 -0.00379 0.00000 -0.01187 -0.01212 1.92391 A15 1.85793 0.00095 0.00000 0.00225 0.00225 1.86017 A16 1.98259 -0.00695 0.00000 -0.00956 -0.00999 1.97260 A17 1.91107 0.00171 0.00000 -0.00121 -0.00098 1.91009 A18 1.91653 0.00221 0.00000 -0.00037 -0.00033 1.91621 A19 1.87952 0.00327 0.00000 0.00541 0.00554 1.88506 A20 1.92536 0.00147 0.00000 0.00329 0.00338 1.92874 A21 1.84316 -0.00128 0.00000 0.00346 0.00338 1.84654 A22 2.10387 -0.00517 0.00000 -0.00830 -0.00780 2.09607 A23 2.00322 0.00124 0.00000 0.02400 0.02443 2.02765 A24 1.57475 0.00871 0.00000 0.04595 0.04568 1.62043 A25 2.08257 0.00380 0.00000 0.00485 0.00289 2.08546 A26 1.76864 -0.00719 0.00000 -0.05010 -0.05047 1.71818 A27 1.76995 -0.00109 0.00000 -0.03704 -0.03735 1.73260 A28 2.07307 -0.00377 0.00000 -0.00507 -0.00527 2.06780 A29 2.08058 0.00271 0.00000 0.01418 0.01410 2.09467 A30 2.12161 0.00093 0.00000 -0.01168 -0.01164 2.10997 A31 2.34349 0.00092 0.00000 0.00471 0.00476 2.34826 A32 1.90428 0.00091 0.00000 0.00015 -0.00010 1.90418 A33 2.03538 -0.00182 0.00000 -0.00473 -0.00467 2.03071 A34 1.83961 -0.00403 0.00000 -0.05085 -0.04993 1.78967 A35 1.84188 0.00390 0.00000 0.02728 0.02642 1.86830 A36 1.49557 0.00163 0.00000 0.02532 0.02559 1.52116 A37 1.86025 0.00036 0.00000 0.00396 0.00383 1.86408 A38 2.09542 0.00038 0.00000 0.00417 0.00442 2.09984 A39 2.21907 -0.00174 0.00000 -0.01228 -0.01239 2.20668 A40 1.90688 -0.00353 0.00000 -0.02510 -0.02603 1.88084 A41 1.66246 0.00518 0.00000 0.04304 0.04324 1.70571 A42 1.60399 0.00061 0.00000 -0.01844 -0.01850 1.58550 A43 1.87517 -0.00249 0.00000 -0.00405 -0.00385 1.87132 A44 2.20990 0.00037 0.00000 -0.00693 -0.00733 2.20257 A45 2.07748 0.00132 0.00000 0.01600 0.01617 2.09365 A46 2.35893 -0.00103 0.00000 -0.00325 -0.00323 2.35570 A47 1.89268 0.00275 0.00000 0.00744 0.00697 1.89965 A48 2.03132 -0.00169 0.00000 -0.00353 -0.00351 2.02781 A49 1.89075 -0.00146 0.00000 -0.00545 -0.00558 1.88517 D1 0.58497 0.00176 0.00000 0.00683 0.00694 0.59191 D2 -2.95903 -0.00078 0.00000 0.00625 0.00646 -2.95257 D3 -1.17740 -0.00092 0.00000 -0.00178 -0.00149 -1.17889 D4 -2.69376 0.00170 0.00000 -0.01385 -0.01382 -2.70758 D5 0.04542 -0.00084 0.00000 -0.01442 -0.01430 0.03112 D6 1.82705 -0.00098 0.00000 -0.02246 -0.02225 1.80480 D7 0.04724 -0.00027 0.00000 -0.02231 -0.02259 0.02465 D8 3.05598 -0.00131 0.00000 -0.04459 -0.04528 3.01070 D9 -2.96239 0.00057 0.00000 0.00153 0.00192 -2.96047 D10 0.04634 -0.00047 0.00000 -0.02075 -0.02077 0.02557 D11 -0.62513 -0.00391 0.00000 0.01144 0.01150 -0.61363 D12 1.46818 -0.00219 0.00000 0.01228 0.01252 1.48070 D13 -2.80349 -0.00280 0.00000 0.01542 0.01563 -2.78786 D14 2.89582 -0.00057 0.00000 0.01775 0.01760 2.91342 D15 -1.29406 0.00115 0.00000 0.01859 0.01863 -1.27544 D16 0.71746 0.00054 0.00000 0.02173 0.02173 0.73919 D17 1.11716 -0.00112 0.00000 0.02511 0.02447 1.14163 D18 -3.07272 0.00061 0.00000 0.02595 0.02550 -3.04723 D19 -1.06121 0.00000 0.00000 0.02909 0.02860 -1.03261 D20 -0.81919 0.00256 0.00000 -0.03499 -0.03505 -0.85424 D21 1.14555 0.00290 0.00000 -0.04040 -0.04140 1.10416 D22 -2.91389 0.00202 0.00000 -0.04261 -0.04243 -2.95632 D23 -2.91824 -0.00049 0.00000 -0.04282 -0.04301 -2.96125 D24 -0.95349 -0.00015 0.00000 -0.04823 -0.04935 -1.00285 D25 1.27025 -0.00104 0.00000 -0.05044 -0.05039 1.21987 D26 1.32210 -0.00102 0.00000 -0.05117 -0.05111 1.27100 D27 -2.99634 -0.00068 0.00000 -0.05658 -0.05745 -3.05379 D28 -0.77259 -0.00156 0.00000 -0.05879 -0.05848 -0.83108 D29 0.08402 -0.00252 0.00000 -0.02427 -0.02429 0.05974 D30 2.18578 -0.00174 0.00000 -0.02459 -0.02454 2.16124 D31 -2.08117 -0.00107 0.00000 -0.02132 -0.02122 -2.10238 D32 -1.99100 -0.00218 0.00000 -0.02442 -0.02453 -2.01553 D33 0.11076 -0.00141 0.00000 -0.02474 -0.02478 0.08598 D34 2.12700 -0.00073 0.00000 -0.02147 -0.02146 2.10554 D35 2.25384 -0.00152 0.00000 -0.01897 -0.01909 2.23475 D36 -1.92758 -0.00074 0.00000 -0.01929 -0.01935 -1.94693 D37 0.08865 -0.00007 0.00000 -0.01602 -0.01603 0.07263 D38 0.52569 -0.00063 0.00000 0.00228 0.00222 0.52791 D39 -3.07009 0.00018 0.00000 0.05081 0.05076 -3.01933 D40 -1.27776 0.00324 0.00000 0.03418 0.03481 -1.24295 D41 -1.59379 -0.00066 0.00000 0.00612 0.00596 -1.58783 D42 1.09362 0.00015 0.00000 0.05464 0.05450 1.14812 D43 2.88595 0.00321 0.00000 0.03802 0.03856 2.92451 D44 2.68609 -0.00171 0.00000 -0.00271 -0.00296 2.68313 D45 -0.90969 -0.00091 0.00000 0.04581 0.04558 -0.86411 D46 0.88264 0.00215 0.00000 0.02919 0.02964 0.91228 D47 -0.61655 -0.00205 0.00000 0.01584 0.01566 -0.60088 D48 2.66116 -0.00111 0.00000 0.03660 0.03651 2.69767 D49 2.99954 -0.00210 0.00000 -0.03951 -0.03983 2.95971 D50 -0.00594 -0.00116 0.00000 -0.01874 -0.01898 -0.02492 D51 1.07753 0.00247 0.00000 0.03735 0.03689 1.11442 D52 -1.92795 0.00341 0.00000 0.05811 0.05774 -1.87021 D53 1.27863 -0.00263 0.00000 -0.06884 -0.06839 1.21024 D54 -3.07522 -0.00402 0.00000 -0.06144 -0.06168 -3.13690 D55 -0.99159 -0.00214 0.00000 -0.04373 -0.04400 -1.03558 D56 -0.83796 0.00153 0.00000 -0.06486 -0.06354 -0.90150 D57 1.09138 0.00014 0.00000 -0.05746 -0.05684 1.03455 D58 -3.10817 0.00201 0.00000 -0.03976 -0.03915 3.13586 D59 -2.99113 0.00049 0.00000 -0.03759 -0.03795 -3.02908 D60 -1.06178 -0.00090 0.00000 -0.03019 -0.03125 -1.09304 D61 1.02184 0.00098 0.00000 -0.01248 -0.01356 1.00828 D62 -1.13663 0.00094 0.00000 -0.02613 -0.02666 -1.16329 D63 -3.08842 -0.00185 0.00000 -0.03650 -0.03640 -3.12482 D64 0.50358 0.00059 0.00000 -0.02495 -0.02484 0.47874 D65 1.99537 0.00224 0.00000 -0.00645 -0.00703 1.98835 D66 0.04358 -0.00056 0.00000 -0.01682 -0.01677 0.02681 D67 -2.64760 0.00189 0.00000 -0.00527 -0.00521 -2.65281 D68 -0.05605 0.00131 0.00000 0.03452 0.03425 -0.02180 D69 3.07786 0.00236 0.00000 0.05033 0.04991 3.12778 D70 -0.18071 0.00579 0.00000 0.07441 0.07375 -0.10695 D71 -1.96448 0.00239 0.00000 0.03741 0.03700 -1.92749 D72 1.69836 0.00371 0.00000 0.02234 0.02187 1.72024 D73 1.76951 0.00309 0.00000 0.03068 0.03046 1.79997 D74 -0.01427 -0.00031 0.00000 -0.00632 -0.00630 -0.02056 D75 -2.63460 0.00101 0.00000 -0.02139 -0.02142 -2.65602 D76 -1.86441 0.00120 0.00000 0.02415 0.02413 -1.84028 D77 2.63500 -0.00220 0.00000 -0.01285 -0.01263 2.62236 D78 0.01466 -0.00087 0.00000 -0.02792 -0.02775 -0.01309 D79 1.19215 0.00173 0.00000 0.00554 0.00620 1.19834 D80 -1.97558 0.00348 0.00000 0.03893 0.03976 -1.93582 D81 -3.13475 -0.00067 0.00000 -0.00609 -0.00629 -3.14104 D82 -0.01929 0.00108 0.00000 0.02729 0.02728 0.00798 D83 -0.46791 -0.00209 0.00000 0.00018 -0.00004 -0.46795 D84 2.64755 -0.00034 0.00000 0.03357 0.03352 2.68107 D85 0.04679 -0.00146 0.00000 -0.03799 -0.03787 0.00892 D86 -3.11538 -0.00008 0.00000 -0.01174 -0.01144 -3.12682 Item Value Threshold Converged? Maximum Force 0.033351 0.000450 NO RMS Force 0.004471 0.000300 NO Maximum Displacement 0.173088 0.001800 NO RMS Displacement 0.042350 0.001200 NO Predicted change in Energy=-5.035854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917485 -0.759216 -1.407731 2 6 0 -1.354379 -1.374126 -0.235415 3 6 0 -2.428730 -0.730084 0.575937 4 6 0 -2.371619 0.790330 0.578843 5 6 0 -1.294264 1.336504 -0.301552 6 6 0 -0.902425 0.637306 -1.443710 7 1 0 -0.458258 -1.341202 -2.219918 8 1 0 -1.220110 -2.458198 -0.088193 9 1 0 -3.411704 -1.053948 0.129712 10 1 0 -3.356562 1.203165 0.220791 11 1 0 -1.127185 2.424939 -0.247542 12 1 0 -0.450492 1.161291 -2.299938 13 1 0 -2.247589 1.164126 1.630411 14 1 0 -2.410138 -1.121212 1.627806 15 6 0 1.492064 -1.093113 0.130064 16 6 0 0.321208 -0.730235 0.977240 17 6 0 0.276700 0.676495 1.029312 18 6 0 1.433122 1.183436 0.240936 19 1 0 -0.039242 -1.419842 1.744594 20 1 0 -0.135983 1.279241 1.841451 21 8 0 1.978710 -2.145121 -0.252875 22 8 0 1.867062 2.288951 -0.040373 23 8 0 2.146467 0.083818 -0.279828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394028 0.000000 3 C 2.493922 1.492418 0.000000 4 C 2.908964 2.526393 1.521489 0.000000 5 C 2.399508 2.712103 2.515510 1.494689 0.000000 6 C 1.397067 2.389581 2.877210 2.504529 1.395328 7 H 1.099656 2.177697 3.474626 4.004677 3.398403 8 H 2.172395 1.102232 2.210929 3.510533 3.801419 9 H 2.944780 2.113864 1.127050 2.164452 3.222391 10 H 3.528756 3.295344 2.173581 1.126387 2.131595 11 H 3.395417 3.805871 3.510884 2.214379 1.102507 12 H 2.168516 3.392286 3.970061 3.480765 2.176281 13 H 3.833892 3.274424 2.175491 1.122900 2.161256 14 H 3.401990 2.156429 1.122388 2.180779 3.317826 15 C 2.877886 2.883536 3.962728 4.321667 3.721956 16 C 2.687617 2.166268 2.779065 3.118037 2.918300 17 C 3.070264 2.909467 3.082753 2.688768 2.162115 18 C 3.466606 3.812898 4.322926 3.839892 2.785024 19 H 3.338396 2.377417 2.747941 3.418160 3.655030 20 H 3.914490 3.583046 3.300849 2.613672 2.436669 21 O 3.412092 3.421143 4.702636 5.313566 4.778749 22 O 4.349102 4.881993 5.286609 4.538250 3.312001 23 O 3.372043 3.792558 4.725167 4.652911 3.661738 6 7 8 9 10 6 C 0.000000 7 H 2.171239 0.000000 8 H 3.394186 2.524351 0.000000 9 H 3.410642 3.784986 2.611989 0.000000 10 H 3.018866 4.564102 4.250350 2.259622 0.000000 11 H 2.162629 4.303666 4.886620 4.178995 2.584994 12 H 1.100877 2.503783 4.311012 4.424846 3.847216 13 H 3.396649 4.929848 4.138906 2.920122 1.793983 14 H 3.847050 4.320093 2.479587 1.803314 2.877175 15 C 3.347341 3.063939 3.044171 4.903925 5.365659 16 C 3.037836 3.347038 2.548855 3.841579 4.223298 17 C 2.740020 3.894709 3.649048 4.172294 3.759213 18 C 2.931053 4.000865 4.517683 5.337658 4.789767 19 H 3.891301 3.987369 2.414900 3.757023 4.495193 20 H 3.433918 4.844099 4.343652 4.370832 3.606170 21 O 4.178628 3.233320 3.218320 5.513039 6.316685 22 O 3.516723 4.830687 5.662891 6.250542 5.341665 23 O 3.310093 3.546720 4.222844 5.688190 5.637987 11 12 13 14 15 11 H 0.000000 12 H 2.503408 0.000000 13 H 2.524215 4.321714 0.000000 14 H 4.211661 4.947444 2.291113 0.000000 15 C 4.402242 3.841975 4.618568 4.179857 0.000000 16 C 3.681447 3.861773 3.257907 2.834847 1.490064 17 C 2.580369 3.442055 2.640291 3.287711 2.327502 18 C 2.887059 3.162995 3.934291 4.690998 2.280009 19 H 4.464814 4.815560 3.400989 2.392482 2.249079 20 H 2.580503 4.154989 2.125246 3.313549 3.347752 21 O 5.525582 4.585177 5.688539 4.883374 1.220732 22 O 3.004484 3.427580 4.581168 5.718958 3.407056 23 O 4.024759 3.462079 4.911599 5.084665 1.407630 16 17 18 19 20 16 C 0.000000 17 C 1.408397 0.000000 18 C 2.332517 1.488569 0.000000 19 H 1.092847 2.237426 3.347521 0.000000 20 H 2.234699 1.092328 2.243416 2.702553 0.000000 21 O 2.502477 3.535867 3.408930 2.930535 4.537001 22 O 3.541283 2.504694 1.220493 4.535995 2.927962 23 O 2.361032 2.358208 1.410396 3.337155 3.337430 21 22 23 21 O 0.000000 22 O 4.440565 0.000000 23 O 2.235405 2.235625 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 -0.878207 0.824533 1.378963 2 6 0 -1.365304 1.366962 0.190762 3 6 0 -2.448007 0.657132 -0.551673 4 6 0 -2.354338 -0.859660 -0.477540 5 6 0 -1.237810 -1.334401 0.395434 6 6 0 -0.828363 -0.567473 1.486816 7 1 0 -0.408642 1.458607 2.144928 8 1 0 -1.261779 2.444540 -0.016655 9 1 0 -3.424467 0.981803 -0.091939 10 1 0 -3.317673 -1.275162 -0.067552 11 1 0 -1.046236 -2.420133 0.392674 12 1 0 -0.338057 -1.035406 2.354322 13 1 0 -2.253399 -1.285345 -1.511710 14 1 0 -2.470895 0.992730 -1.622469 15 6 0 1.474643 1.131258 -0.249608 16 6 0 0.287633 0.698077 -1.039324 17 6 0 0.275519 -0.710090 -1.016944 18 6 0 1.467305 -1.148720 -0.240358 19 1 0 -0.112550 1.338094 -1.829606 20 1 0 -0.147035 -1.363841 -1.783258 21 8 0 1.947195 2.212633 0.062660 22 8 0 1.936160 -2.227867 0.084018 23 8 0 2.169433 -0.007464 0.199834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564957 0.8566070 0.6502088 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3815059473 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002281 0.000510 -0.001163 Ang= -0.30 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) = -0.506185832487E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001274661 0.001364476 0.001593982 2 6 0.001112967 0.000254450 0.000609234 3 6 0.000349197 -0.001725797 -0.000794737 4 6 0.001621046 0.000718053 -0.001543084 5 6 -0.002818104 -0.001302653 0.001055086 6 6 -0.000702286 0.000682331 0.000760537 7 1 0.000243558 -0.000589199 0.000066253 8 1 -0.000279678 -0.000010599 -0.001028869 9 1 -0.000075612 -0.000456426 0.000603618 10 1 0.000650899 -0.000592146 -0.000896338 11 1 0.000682560 -0.000259509 0.001028177 12 1 0.000582130 0.000426135 0.000828874 13 1 0.000238698 0.000501381 -0.000417891 14 1 0.000916226 0.000434853 -0.000382982 15 6 -0.000143796 -0.000974858 0.000337398 16 6 -0.002678197 0.000202057 0.000213978 17 6 0.002189270 0.001679938 -0.001130805 18 6 -0.000009634 -0.001482433 -0.001237901 19 1 -0.000285199 0.000398945 0.000447282 20 1 -0.000861630 0.000166883 -0.000093097 21 8 0.000360732 0.000314500 0.000179201 22 8 0.000294439 -0.000164628 0.000640280 23 8 -0.000112923 0.000414247 -0.000838198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818104 RMS 0.000942298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003148134 RMS 0.000498558 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 10 11 12 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08121 0.00135 0.00197 0.00728 0.01206 Eigenvalues --- 0.01448 0.01797 0.02027 0.02029 0.02310 Eigenvalues --- 0.02654 0.02940 0.03196 0.03595 0.03734 Eigenvalues --- 0.04066 0.04729 0.05085 0.05217 0.05473 Eigenvalues --- 0.06769 0.07256 0.07359 0.07507 0.08202 Eigenvalues --- 0.08526 0.08670 0.08745 0.09538 0.10826 Eigenvalues --- 0.11281 0.12797 0.13240 0.15130 0.15548 Eigenvalues --- 0.15805 0.20558 0.22151 0.24998 0.25044 Eigenvalues --- 0.27189 0.29814 0.31163 0.31194 0.31393 Eigenvalues --- 0.31414 0.31605 0.32435 0.32848 0.33398 Eigenvalues --- 0.33399 0.33809 0.33855 0.33881 0.33915 Eigenvalues --- 0.35855 0.43437 0.46118 0.48872 0.55141 Eigenvalues --- 0.63296 0.94916 1.01104 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.57056 0.53955 0.15591 -0.14855 -0.14544 D67 D84 D4 R13 D1 1 -0.13574 0.13125 -0.12265 -0.12203 -0.11843 RFO step: Lambda0=4.709956935D-06 Lambda=-2.47230143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07893209 RMS(Int)= 0.00233310 Iteration 2 RMS(Cart)= 0.00312386 RMS(Int)= 0.00096810 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00096810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 -0.00128 0.00000 0.00455 0.00492 2.63925 R2 2.64007 0.00008 0.00000 0.00420 0.00426 2.64434 R3 2.07805 0.00036 0.00000 0.00537 0.00537 2.08342 R4 2.82026 -0.00186 0.00000 -0.01057 -0.01086 2.80940 R5 2.08292 -0.00016 0.00000 0.00212 0.00212 2.08504 R6 4.09365 -0.00115 0.00000 -0.03644 -0.03646 4.05719 R7 2.87520 0.00078 0.00000 0.00720 0.00714 2.88233 R8 2.12982 -0.00004 0.00000 -0.00172 -0.00172 2.12809 R9 2.12101 -0.00050 0.00000 -0.00282 -0.00282 2.11818 R10 2.82455 -0.00315 0.00000 -0.02427 -0.02404 2.80052 R11 2.12856 -0.00050 0.00000 -0.00358 -0.00358 2.12498 R12 2.12197 -0.00020 0.00000 -0.00192 -0.00192 2.12005 R13 2.63679 -0.00191 0.00000 -0.01962 -0.01993 2.61686 R14 2.08344 -0.00010 0.00000 -0.00070 -0.00070 2.08273 R15 4.08580 -0.00096 0.00000 -0.01523 -0.01520 4.07061 R16 2.08036 -0.00020 0.00000 -0.00250 -0.00250 2.07786 R17 2.81581 0.00037 0.00000 0.00286 0.00245 2.81826 R18 2.30685 -0.00018 0.00000 -0.00066 -0.00066 2.30619 R19 2.66003 0.00013 0.00000 0.00413 0.00430 2.66434 R20 2.66148 -0.00011 0.00000 0.00258 0.00214 2.66363 R21 2.06518 0.00016 0.00000 0.00189 0.00189 2.06708 R22 2.81299 0.00019 0.00000 0.00371 0.00387 2.81685 R23 2.06420 0.00035 0.00000 0.00393 0.00393 2.06813 R24 2.30640 -0.00019 0.00000 0.00015 0.00015 2.30655 R25 2.66526 -0.00031 0.00000 -0.00348 -0.00295 2.66231 A1 2.05552 0.00016 0.00000 0.01028 0.00995 2.06548 A2 2.11594 -0.00063 0.00000 -0.01173 -0.01164 2.10431 A3 2.10077 0.00043 0.00000 -0.00122 -0.00126 2.09951 A4 2.08569 -0.00033 0.00000 0.00356 0.00416 2.08985 A5 2.10364 0.00025 0.00000 -0.00718 -0.00812 2.09552 A6 1.66818 -0.00022 0.00000 0.02146 0.02042 1.68860 A7 2.02585 0.00007 0.00000 -0.00080 -0.00030 2.02555 A8 1.69533 0.00000 0.00000 -0.04587 -0.04703 1.64830 A9 1.69446 0.00025 0.00000 0.03462 0.03636 1.73082 A10 1.98805 -0.00033 0.00000 -0.00953 -0.01063 1.97742 A11 1.86356 0.00014 0.00000 0.01538 0.01556 1.87912 A12 1.92536 -0.00014 0.00000 -0.00984 -0.00954 1.91582 A13 1.89721 0.00023 0.00000 0.01465 0.01575 1.91296 A14 1.92391 0.00013 0.00000 -0.00689 -0.00756 1.91635 A15 1.86017 0.00000 0.00000 -0.00207 -0.00213 1.85804 A16 1.97260 0.00057 0.00000 0.01749 0.01721 1.98982 A17 1.91009 -0.00019 0.00000 -0.00885 -0.00801 1.90208 A18 1.91621 0.00020 0.00000 0.00945 0.00904 1.92524 A19 1.88506 -0.00029 0.00000 -0.01626 -0.01608 1.86898 A20 1.92874 -0.00069 0.00000 -0.02200 -0.02207 1.90667 A21 1.84654 0.00039 0.00000 0.01993 0.01972 1.86626 A22 2.09607 -0.00020 0.00000 0.00236 0.00302 2.09909 A23 2.02765 0.00035 0.00000 0.00225 0.00221 2.02986 A24 1.62043 0.00040 0.00000 0.03669 0.03559 1.65602 A25 2.08546 0.00000 0.00000 0.00946 0.00836 2.09383 A26 1.71818 -0.00035 0.00000 -0.04012 -0.04122 1.67695 A27 1.73260 -0.00041 0.00000 -0.02991 -0.02822 1.70438 A28 2.06780 0.00020 0.00000 -0.00418 -0.00520 2.06260 A29 2.09467 0.00058 0.00000 0.00936 0.00957 2.10424 A30 2.10997 -0.00082 0.00000 -0.00833 -0.00788 2.10208 A31 2.34826 0.00033 0.00000 0.00608 0.00654 2.35480 A32 1.90418 0.00010 0.00000 -0.00066 -0.00164 1.90254 A33 2.03071 -0.00043 0.00000 -0.00533 -0.00487 2.02583 A34 1.78967 -0.00036 0.00000 -0.05853 -0.05696 1.73271 A35 1.86830 0.00031 0.00000 0.02085 0.01702 1.88532 A36 1.52116 0.00015 0.00000 0.03426 0.03594 1.55710 A37 1.86408 -0.00001 0.00000 0.00349 0.00379 1.86787 A38 2.09984 -0.00002 0.00000 -0.00012 0.00016 2.10000 A39 2.20668 -0.00004 0.00000 -0.00538 -0.00576 2.20092 A40 1.88084 -0.00021 0.00000 -0.00342 -0.00757 1.87328 A41 1.70571 0.00039 0.00000 0.04823 0.05053 1.75624 A42 1.58550 -0.00023 0.00000 -0.06592 -0.06514 1.52036 A43 1.87132 -0.00023 0.00000 -0.00565 -0.00593 1.86539 A44 2.20257 -0.00029 0.00000 -0.00110 -0.00169 2.20088 A45 2.09365 0.00062 0.00000 0.02390 0.02441 2.11806 A46 2.35570 -0.00026 0.00000 -0.00569 -0.00607 2.34963 A47 1.89965 0.00043 0.00000 0.00619 0.00571 1.90536 A48 2.02781 -0.00016 0.00000 -0.00019 -0.00050 2.02731 A49 1.88517 -0.00028 0.00000 -0.00190 -0.00196 1.88321 D1 0.59191 -0.00004 0.00000 -0.00528 -0.00518 0.58673 D2 -2.95257 -0.00006 0.00000 -0.01793 -0.01708 -2.96965 D3 -1.17889 0.00016 0.00000 0.03475 0.03675 -1.14214 D4 -2.70758 -0.00021 0.00000 -0.02440 -0.02507 -2.73265 D5 0.03112 -0.00022 0.00000 -0.03704 -0.03697 -0.00585 D6 1.80480 0.00000 0.00000 0.01564 0.01687 1.82167 D7 0.02465 -0.00013 0.00000 -0.02947 -0.02957 -0.00492 D8 3.01070 -0.00047 0.00000 -0.05283 -0.05384 2.95686 D9 -2.96047 0.00013 0.00000 -0.00952 -0.00875 -2.96923 D10 0.02557 -0.00021 0.00000 -0.03289 -0.03302 -0.00745 D11 -0.61363 0.00028 0.00000 0.04999 0.04949 -0.56414 D12 1.48070 0.00047 0.00000 0.07309 0.07343 1.55413 D13 -2.78786 0.00047 0.00000 0.07414 0.07456 -2.71330 D14 2.91342 0.00024 0.00000 0.06359 0.06274 2.97616 D15 -1.27544 0.00043 0.00000 0.08669 0.08669 -1.18875 D16 0.73919 0.00043 0.00000 0.08774 0.08782 0.82700 D17 1.14163 -0.00006 0.00000 0.04851 0.04615 1.18778 D18 -3.04723 0.00013 0.00000 0.07161 0.07010 -2.97713 D19 -1.03261 0.00013 0.00000 0.07266 0.07123 -0.96138 D20 -0.85424 -0.00070 0.00000 -0.11984 -0.11977 -0.97402 D21 1.10416 -0.00075 0.00000 -0.13306 -0.13370 0.97046 D22 -2.95632 -0.00069 0.00000 -0.12328 -0.12293 -3.07924 D23 -2.96125 -0.00031 0.00000 -0.11924 -0.11900 -3.08025 D24 -1.00285 -0.00037 0.00000 -0.13246 -0.13293 -1.13578 D25 1.21987 -0.00030 0.00000 -0.12267 -0.12216 1.09771 D26 1.27100 -0.00044 0.00000 -0.11613 -0.11549 1.15550 D27 -3.05379 -0.00049 0.00000 -0.12935 -0.12942 3.09997 D28 -0.83108 -0.00043 0.00000 -0.11956 -0.11865 -0.94972 D29 0.05974 -0.00011 0.00000 -0.04634 -0.04653 0.01321 D30 2.16124 -0.00023 0.00000 -0.06168 -0.06135 2.09989 D31 -2.10238 0.00024 0.00000 -0.03738 -0.03703 -2.13942 D32 -2.01553 -0.00023 0.00000 -0.06992 -0.07041 -2.08594 D33 0.08598 -0.00036 0.00000 -0.08525 -0.08524 0.00074 D34 2.10554 0.00011 0.00000 -0.06096 -0.06092 2.04462 D35 2.23475 -0.00044 0.00000 -0.07206 -0.07267 2.16208 D36 -1.94693 -0.00056 0.00000 -0.08739 -0.08750 -2.03443 D37 0.07263 -0.00009 0.00000 -0.06309 -0.06318 0.00945 D38 0.52791 -0.00002 0.00000 0.01756 0.01798 0.54589 D39 -3.01933 0.00039 0.00000 0.05645 0.05725 -2.96208 D40 -1.24295 0.00019 0.00000 0.04196 0.04418 -1.19877 D41 -1.58783 0.00006 0.00000 0.02884 0.02844 -1.55939 D42 1.14812 0.00047 0.00000 0.06773 0.06770 1.21582 D43 2.92451 0.00026 0.00000 0.05324 0.05463 2.97914 D44 2.68313 0.00013 0.00000 0.02605 0.02543 2.70856 D45 -0.86411 0.00054 0.00000 0.06493 0.06469 -0.79941 D46 0.91228 0.00034 0.00000 0.05044 0.05162 0.96390 D47 -0.60088 0.00017 0.00000 0.02767 0.02754 -0.57334 D48 2.69767 0.00038 0.00000 0.04960 0.05016 2.74783 D49 2.95971 -0.00033 0.00000 -0.01076 -0.01168 2.94802 D50 -0.02492 -0.00012 0.00000 0.01117 0.01094 -0.01399 D51 1.11442 0.00039 0.00000 0.04713 0.04504 1.15946 D52 -1.87021 0.00059 0.00000 0.06907 0.06766 -1.80255 D53 1.21024 -0.00082 0.00000 -0.13534 -0.13455 1.07569 D54 -3.13690 -0.00096 0.00000 -0.12333 -0.12293 3.02335 D55 -1.03558 -0.00034 0.00000 -0.10538 -0.10586 -1.14145 D56 -0.90150 -0.00064 0.00000 -0.13930 -0.13796 -1.03946 D57 1.03455 -0.00079 0.00000 -0.12729 -0.12635 0.90820 D58 3.13586 -0.00017 0.00000 -0.10934 -0.10927 3.02659 D59 -3.02908 -0.00043 0.00000 -0.12955 -0.12940 3.12471 D60 -1.09304 -0.00058 0.00000 -0.11754 -0.11778 -1.21082 D61 1.00828 0.00004 0.00000 -0.09959 -0.10071 0.90757 D62 -1.16329 -0.00005 0.00000 -0.03975 -0.04207 -1.20535 D63 -3.12482 -0.00023 0.00000 -0.03961 -0.03878 3.11959 D64 0.47874 -0.00008 0.00000 -0.03431 -0.03376 0.44498 D65 1.98835 -0.00003 0.00000 -0.05258 -0.05534 1.93300 D66 0.02681 -0.00022 0.00000 -0.05245 -0.05205 -0.02524 D67 -2.65281 -0.00007 0.00000 -0.04714 -0.04703 -2.69985 D68 -0.02180 0.00026 0.00000 0.04980 0.04888 0.02708 D69 3.12778 0.00026 0.00000 0.03952 0.03834 -3.11707 D70 -0.10695 0.00064 0.00000 0.13983 0.14058 0.03363 D71 -1.92749 0.00038 0.00000 0.08930 0.08926 -1.83823 D72 1.72024 -0.00001 0.00000 0.04772 0.04710 1.76734 D73 1.79997 0.00036 0.00000 0.08411 0.08499 1.88497 D74 -0.02056 0.00010 0.00000 0.03358 0.03368 0.01311 D75 -2.65602 -0.00029 0.00000 -0.00800 -0.00848 -2.66451 D76 -1.84028 0.00021 0.00000 0.08044 0.08188 -1.75840 D77 2.62236 -0.00005 0.00000 0.02990 0.03057 2.65293 D78 -0.01309 -0.00044 0.00000 -0.01168 -0.01159 -0.02469 D79 1.19834 0.00036 0.00000 0.03872 0.04107 1.23942 D80 -1.93582 0.00019 0.00000 -0.01778 -0.01486 -1.95068 D81 -3.14104 0.00022 0.00000 0.05213 0.05101 -3.09003 D82 0.00798 0.00006 0.00000 -0.00437 -0.00493 0.00305 D83 -0.46795 0.00029 0.00000 0.08272 0.08231 -0.38564 D84 2.68107 0.00012 0.00000 0.02622 0.02637 2.70744 D85 0.00892 -0.00019 0.00000 -0.02870 -0.02782 -0.01890 D86 -3.12682 -0.00033 0.00000 -0.07320 -0.07214 3.08423 Item Value Threshold Converged? Maximum Force 0.003148 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.292025 0.001800 NO RMS Displacement 0.079024 0.001200 NO Predicted change in Energy=-1.840691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898549 -0.684359 -1.420580 2 6 0 -1.316960 -1.356635 -0.270124 3 6 0 -2.392336 -0.773589 0.574753 4 6 0 -2.394784 0.751662 0.580590 5 6 0 -1.341644 1.359563 -0.266515 6 6 0 -0.909883 0.714900 -1.413516 7 1 0 -0.413406 -1.232419 -2.245060 8 1 0 -1.168503 -2.446392 -0.181907 9 1 0 -3.377943 -1.151518 0.182403 10 1 0 -3.384186 1.117320 0.190897 11 1 0 -1.193318 2.446139 -0.156730 12 1 0 -0.430313 1.282032 -2.224316 13 1 0 -2.294084 1.137189 1.629328 14 1 0 -2.300087 -1.157127 1.623939 15 6 0 1.441021 -1.151568 0.196221 16 6 0 0.276304 -0.689971 1.005243 17 6 0 0.291513 0.719312 0.983645 18 6 0 1.455105 1.126794 0.145823 19 1 0 -0.122836 -1.318033 1.806950 20 1 0 -0.113364 1.380473 1.756086 21 8 0 1.908604 -2.239657 -0.098341 22 8 0 1.954786 2.195956 -0.165639 23 8 0 2.114033 -0.026769 -0.323129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396629 0.000000 3 C 2.494137 1.486672 0.000000 4 C 2.881937 2.516015 1.525265 0.000000 5 C 2.388686 2.716313 2.522306 1.481970 0.000000 6 C 1.399323 2.400899 2.892488 2.486512 1.384781 7 H 1.102497 2.175365 3.475347 3.980795 3.390374 8 H 2.170702 1.103355 2.206484 3.508948 3.810831 9 H 2.989179 2.120025 1.126139 2.178819 3.263981 10 H 3.467175 3.256749 2.169482 1.124492 2.107104 11 H 3.388839 3.806473 3.512744 2.204181 1.102135 12 H 2.175300 3.401113 3.988722 3.465247 2.160907 13 H 3.816739 3.283572 2.184687 1.121884 2.133263 14 H 3.384807 2.143319 1.120893 2.177389 3.290313 15 C 2.881999 2.804637 3.870502 4.299235 3.776656 16 C 2.695354 2.146973 2.704433 3.064857 2.904431 17 C 3.027678 2.910099 3.098225 2.716559 2.154072 18 C 3.357615 3.744966 4.312568 3.892479 2.836549 19 H 3.379382 2.396176 2.639197 3.308979 3.599204 20 H 3.869271 3.611915 3.351007 2.642362 2.366438 21 O 3.470932 3.348656 4.593528 5.284703 4.852503 22 O 4.244126 4.830749 5.316376 4.643447 3.402378 23 O 3.272991 3.680090 4.655244 4.663914 3.723819 6 7 8 9 10 6 C 0.000000 7 H 2.174858 0.000000 8 H 3.402575 2.510080 0.000000 9 H 3.481638 3.832441 2.586705 0.000000 10 H 2.976283 4.503409 4.212870 2.268863 0.000000 11 H 2.158017 4.301299 4.892659 4.222646 2.585829 12 H 1.099555 2.514593 4.314801 4.516967 3.819130 13 H 3.369457 4.915575 4.170079 2.916595 1.804938 14 H 3.829267 4.305158 2.490736 1.799953 2.898619 15 C 3.406128 3.066804 2.937545 4.818984 5.332027 16 C 3.038273 3.366663 2.565503 3.774071 4.162770 17 C 2.681372 3.838059 3.675845 4.196058 3.781220 18 C 2.862580 3.843636 4.445040 5.343258 4.839511 19 H 3.888915 4.063317 2.514391 3.641786 4.379381 20 H 3.335238 4.788152 4.417469 4.420966 3.635567 21 O 4.289867 3.318834 3.085176 5.404669 6.274279 22 O 3.457897 4.656831 5.595229 6.305927 5.458498 23 O 3.298952 3.396374 4.080387 5.628714 5.639466 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 2.472861 4.283129 0.000000 14 H 4.168843 4.924898 2.294331 0.000000 15 C 4.473009 3.909386 4.609036 4.004286 0.000000 16 C 3.653103 3.849436 3.214793 2.690504 1.491360 17 C 2.546981 3.335970 2.697562 3.263034 2.332723 18 C 2.974283 3.032566 4.032036 4.637089 2.278962 19 H 4.378466 4.806868 3.282375 2.190846 2.251179 20 H 2.441478 3.994215 2.197907 3.352408 3.355670 21 O 5.619788 4.732081 5.661318 4.674527 1.220385 22 O 3.158042 3.280565 4.732418 5.705234 3.405996 23 O 4.132981 3.435283 4.959675 4.955122 1.409908 16 17 18 19 20 16 C 0.000000 17 C 1.409531 0.000000 18 C 2.329981 1.490615 0.000000 19 H 1.093849 2.236133 3.350585 0.000000 20 H 2.236593 1.094406 2.262166 2.699002 0.000000 21 O 2.506756 3.541352 3.405623 2.933645 4.542312 22 O 3.537915 2.503559 1.220572 4.533843 2.938585 23 O 2.362553 2.363445 1.408832 3.347862 3.356302 21 22 23 21 O 0.000000 22 O 4.436364 0.000000 23 O 2.233742 2.233981 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 -0.826587 0.657988 1.445812 2 6 0 -1.284118 1.351230 0.323024 3 6 0 -2.391324 0.785840 -0.492220 4 6 0 -2.399093 -0.739069 -0.524217 5 6 0 -1.318019 -1.364421 0.273560 6 6 0 -0.842858 -0.740903 1.415080 7 1 0 -0.310080 1.190359 2.261472 8 1 0 -1.135301 2.441943 0.248253 9 1 0 -3.360809 1.159601 -0.057948 10 1 0 -3.374958 -1.108725 -0.105261 11 1 0 -1.177406 -2.449332 0.139783 12 1 0 -0.336152 -1.323300 2.198077 13 1 0 -2.337718 -1.106644 -1.582397 14 1 0 -2.335834 1.187243 -1.537304 15 6 0 1.454469 1.146756 -0.246466 16 6 0 0.259687 0.702420 -1.020555 17 6 0 0.270945 -0.707062 -1.023783 18 6 0 1.462734 -1.132166 -0.235836 19 1 0 -0.166109 1.345360 -1.796334 20 1 0 -0.163844 -1.353637 -1.792303 21 8 0 1.936053 2.228302 0.049636 22 8 0 1.969777 -2.207921 0.038855 23 8 0 2.142069 0.011301 0.228704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607412 0.8636306 0.6532747 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2234462748 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999656 -0.025615 -0.002105 0.005151 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509699917704E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318952 -0.000774278 0.000018487 2 6 0.002148460 0.001019861 -0.004890257 3 6 -0.001572469 0.002665090 0.001488993 4 6 -0.005179379 -0.002673246 0.003086001 5 6 0.002484422 0.005880536 0.003088894 6 6 0.002984657 -0.007503307 -0.007305107 7 1 -0.000871422 0.000731821 0.000850078 8 1 0.000874007 0.000732980 -0.000139205 9 1 0.000008495 0.000971489 -0.000043789 10 1 -0.001718356 0.000104715 0.000545066 11 1 -0.000488801 0.001058091 -0.000243649 12 1 0.000071121 -0.000296031 -0.001568553 13 1 -0.001598388 -0.000912968 0.001243842 14 1 -0.000810301 -0.000275692 0.001382345 15 6 -0.001199773 0.001400172 -0.000890845 16 6 0.002702039 -0.001447727 0.000117933 17 6 -0.000582328 -0.000726525 -0.001110692 18 6 0.001418427 0.000221569 0.004105466 19 1 0.000532031 0.000412468 -0.000069091 20 1 0.002677011 -0.000456472 0.000119539 21 8 -0.000065256 -0.000304036 0.000507141 22 8 -0.000918061 0.000308287 -0.001305369 23 8 -0.001215089 -0.000136795 0.001012771 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503307 RMS 0.002158589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009922805 RMS 0.001338631 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08166 0.00092 0.00390 0.00856 0.01079 Eigenvalues --- 0.01288 0.01638 0.01959 0.02033 0.02317 Eigenvalues --- 0.02620 0.02854 0.03214 0.03564 0.03744 Eigenvalues --- 0.04059 0.04589 0.05070 0.05163 0.05438 Eigenvalues --- 0.06815 0.07232 0.07384 0.07429 0.08218 Eigenvalues --- 0.08528 0.08624 0.08968 0.09640 0.10889 Eigenvalues --- 0.11369 0.12921 0.13055 0.15101 0.15496 Eigenvalues --- 0.15744 0.20595 0.22163 0.24980 0.25037 Eigenvalues --- 0.27220 0.29878 0.31170 0.31195 0.31395 Eigenvalues --- 0.31414 0.31602 0.32490 0.33302 0.33397 Eigenvalues --- 0.33402 0.33819 0.33863 0.33888 0.33928 Eigenvalues --- 0.35874 0.43439 0.46417 0.49662 0.55265 Eigenvalues --- 0.63427 0.94916 1.01151 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.57901 0.52854 0.15272 -0.14977 -0.14548 D67 D84 D4 D1 D47 1 -0.13302 0.13036 -0.12260 -0.12185 0.11911 RFO step: Lambda0=4.490978979D-07 Lambda=-1.09025438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01646772 RMS(Int)= 0.00012623 Iteration 2 RMS(Cart)= 0.00014634 RMS(Int)= 0.00005125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63925 -0.00168 0.00000 -0.00820 -0.00818 2.63106 R2 2.64434 -0.00295 0.00000 -0.00614 -0.00615 2.63819 R3 2.08342 -0.00138 0.00000 -0.00391 -0.00391 2.07950 R4 2.80940 0.00510 0.00000 0.00940 0.00937 2.81878 R5 2.08504 -0.00062 0.00000 -0.00221 -0.00221 2.08283 R6 4.05719 0.00154 0.00000 0.03651 0.03651 4.09370 R7 2.88233 -0.00220 0.00000 -0.00827 -0.00827 2.87406 R8 2.12809 -0.00032 0.00000 -0.00077 -0.00077 2.12732 R9 2.11818 0.00132 0.00000 0.00330 0.00330 2.12148 R10 2.80052 0.00804 0.00000 0.02054 0.02056 2.82108 R11 2.12498 0.00136 0.00000 0.00329 0.00329 2.12827 R12 2.12005 0.00071 0.00000 0.00128 0.00128 2.12134 R13 2.61686 0.00992 0.00000 0.01814 0.01812 2.63497 R14 2.08273 0.00095 0.00000 0.00130 0.00130 2.08403 R15 4.07061 0.00270 0.00000 -0.00277 -0.00277 4.06784 R16 2.07786 0.00103 0.00000 0.00179 0.00179 2.07965 R17 2.81826 -0.00187 0.00000 -0.00555 -0.00560 2.81267 R18 2.30619 0.00012 0.00000 0.00068 0.00068 2.30687 R19 2.66434 -0.00071 0.00000 -0.00064 -0.00066 2.66368 R20 2.66363 0.00021 0.00000 -0.00118 -0.00119 2.66244 R21 2.06708 -0.00048 0.00000 -0.00213 -0.00213 2.06495 R22 2.81685 -0.00170 0.00000 -0.00281 -0.00277 2.81409 R23 2.06813 -0.00118 0.00000 -0.00287 -0.00287 2.06526 R24 2.30655 0.00023 0.00000 0.00057 0.00057 2.30711 R25 2.66231 -0.00048 0.00000 -0.00042 -0.00038 2.66193 A1 2.06548 0.00089 0.00000 -0.00183 -0.00183 2.06364 A2 2.10431 -0.00031 0.00000 0.00354 0.00352 2.10783 A3 2.09951 -0.00056 0.00000 -0.00019 -0.00021 2.09930 A4 2.08985 0.00123 0.00000 0.00497 0.00498 2.09482 A5 2.09552 -0.00124 0.00000 -0.00257 -0.00266 2.09286 A6 1.68860 0.00060 0.00000 -0.00367 -0.00372 1.68488 A7 2.02555 -0.00015 0.00000 0.00198 0.00199 2.02754 A8 1.64830 0.00027 0.00000 0.00516 0.00515 1.65345 A9 1.73082 -0.00045 0.00000 -0.01206 -0.01203 1.71879 A10 1.97742 0.00134 0.00000 0.00407 0.00404 1.98146 A11 1.87912 -0.00044 0.00000 -0.00168 -0.00169 1.87744 A12 1.91582 0.00050 0.00000 0.00648 0.00649 1.92231 A13 1.91296 -0.00069 0.00000 -0.00931 -0.00929 1.90367 A14 1.91635 -0.00093 0.00000 0.00019 0.00013 1.91648 A15 1.85804 0.00015 0.00000 -0.00012 -0.00013 1.85791 A16 1.98982 -0.00231 0.00000 -0.00831 -0.00825 1.98156 A17 1.90208 0.00026 0.00000 0.00047 0.00048 1.90256 A18 1.92524 -0.00039 0.00000 -0.00916 -0.00914 1.91610 A19 1.86898 0.00143 0.00000 0.00882 0.00880 1.87778 A20 1.90667 0.00194 0.00000 0.01548 0.01541 1.92207 A21 1.86626 -0.00080 0.00000 -0.00688 -0.00698 1.85928 A22 2.09909 -0.00059 0.00000 -0.00406 -0.00414 2.09496 A23 2.02986 -0.00027 0.00000 -0.00369 -0.00382 2.02604 A24 1.65602 0.00110 0.00000 0.00281 0.00279 1.65881 A25 2.09383 0.00069 0.00000 -0.00219 -0.00240 2.09143 A26 1.67695 -0.00080 0.00000 0.01097 0.01095 1.68790 A27 1.70438 0.00019 0.00000 0.01309 0.01316 1.71753 A28 2.06260 -0.00102 0.00000 -0.00056 -0.00061 2.06200 A29 2.10424 -0.00056 0.00000 -0.00453 -0.00454 2.09970 A30 2.10208 0.00160 0.00000 0.00653 0.00654 2.10862 A31 2.35480 -0.00038 0.00000 -0.00175 -0.00170 2.35310 A32 1.90254 -0.00027 0.00000 -0.00080 -0.00090 1.90164 A33 2.02583 0.00066 0.00000 0.00256 0.00260 2.02844 A34 1.73271 -0.00047 0.00000 0.00648 0.00651 1.73922 A35 1.88532 0.00027 0.00000 -0.00635 -0.00642 1.87890 A36 1.55710 0.00031 0.00000 -0.01167 -0.01161 1.54549 A37 1.86787 0.00005 0.00000 0.00048 0.00047 1.86834 A38 2.10000 0.00012 0.00000 0.00314 0.00314 2.10315 A39 2.20092 -0.00025 0.00000 0.00307 0.00298 2.20389 A40 1.87328 -0.00051 0.00000 0.00271 0.00259 1.87587 A41 1.75624 0.00048 0.00000 -0.00429 -0.00418 1.75206 A42 1.52036 0.00058 0.00000 0.02348 0.02348 1.54384 A43 1.86539 0.00021 0.00000 0.00192 0.00186 1.86726 A44 2.20088 0.00044 0.00000 0.00115 0.00091 2.20180 A45 2.11806 -0.00096 0.00000 -0.01510 -0.01516 2.10289 A46 2.34963 0.00016 0.00000 0.00158 0.00147 2.35109 A47 1.90536 -0.00051 0.00000 -0.00316 -0.00321 1.90215 A48 2.02731 0.00039 0.00000 0.00257 0.00246 2.02977 A49 1.88321 0.00053 0.00000 0.00216 0.00214 1.88535 D1 0.58673 0.00056 0.00000 -0.00150 -0.00148 0.58525 D2 -2.96965 0.00013 0.00000 0.01095 0.01096 -2.95869 D3 -1.14214 -0.00037 0.00000 -0.00639 -0.00633 -1.14847 D4 -2.73265 0.00069 0.00000 0.00809 0.00809 -2.72456 D5 -0.00585 0.00026 0.00000 0.02054 0.02053 0.01468 D6 1.82167 -0.00024 0.00000 0.00319 0.00324 1.82490 D7 -0.00492 0.00007 0.00000 0.00970 0.00971 0.00479 D8 2.95686 0.00032 0.00000 0.01936 0.01930 2.97616 D9 -2.96923 -0.00009 0.00000 -0.00026 -0.00021 -2.96943 D10 -0.00745 0.00016 0.00000 0.00940 0.00938 0.00194 D11 -0.56414 -0.00081 0.00000 -0.00301 -0.00301 -0.56716 D12 1.55413 -0.00114 0.00000 -0.01334 -0.01333 1.54080 D13 -2.71330 -0.00093 0.00000 -0.01100 -0.01101 -2.72431 D14 2.97616 -0.00012 0.00000 -0.01388 -0.01389 2.96227 D15 -1.18875 -0.00045 0.00000 -0.02421 -0.02421 -1.21296 D16 0.82700 -0.00024 0.00000 -0.02187 -0.02189 0.80512 D17 1.18778 0.00028 0.00000 -0.00331 -0.00335 1.18443 D18 -2.97713 -0.00005 0.00000 -0.01363 -0.01367 -2.99080 D19 -0.96138 0.00016 0.00000 -0.01130 -0.01135 -0.97272 D20 -0.97402 0.00118 0.00000 0.02386 0.02387 -0.95014 D21 0.97046 0.00112 0.00000 0.02514 0.02511 0.99556 D22 -3.07924 0.00104 0.00000 0.02226 0.02230 -3.05694 D23 -3.08025 -0.00023 0.00000 0.01843 0.01846 -3.06179 D24 -1.13578 -0.00028 0.00000 0.01972 0.01969 -1.11608 D25 1.09771 -0.00037 0.00000 0.01683 0.01689 1.11460 D26 1.15550 -0.00006 0.00000 0.01731 0.01736 1.17286 D27 3.09997 -0.00011 0.00000 0.01860 0.01859 3.11856 D28 -0.94972 -0.00020 0.00000 0.01572 0.01578 -0.93394 D29 0.01321 -0.00056 0.00000 -0.00405 -0.00407 0.00914 D30 2.09989 -0.00006 0.00000 0.00211 0.00210 2.10199 D31 -2.13942 -0.00111 0.00000 -0.01123 -0.01125 -2.15066 D32 -2.08594 -0.00041 0.00000 0.00197 0.00196 -2.08398 D33 0.00074 0.00009 0.00000 0.00813 0.00813 0.00887 D34 2.04462 -0.00096 0.00000 -0.00521 -0.00522 2.03940 D35 2.16208 0.00035 0.00000 0.00742 0.00739 2.16947 D36 -2.03443 0.00085 0.00000 0.01357 0.01356 -2.02087 D37 0.00945 -0.00020 0.00000 0.00024 0.00022 0.00967 D38 0.54589 0.00011 0.00000 0.00838 0.00837 0.55426 D39 -2.96208 -0.00025 0.00000 -0.02100 -0.02096 -2.98305 D40 -1.19877 0.00049 0.00000 -0.00542 -0.00536 -1.20413 D41 -1.55939 0.00023 0.00000 0.00679 0.00678 -1.55261 D42 1.21582 -0.00014 0.00000 -0.02259 -0.02255 1.19327 D43 2.97914 0.00060 0.00000 -0.00701 -0.00695 2.97219 D44 2.70856 -0.00057 0.00000 0.00233 0.00225 2.71080 D45 -0.79941 -0.00093 0.00000 -0.02706 -0.02709 -0.82650 D46 0.96390 -0.00019 0.00000 -0.01147 -0.01149 0.95242 D47 -0.57334 -0.00061 0.00000 -0.01375 -0.01374 -0.58708 D48 2.74783 -0.00063 0.00000 -0.02221 -0.02220 2.72564 D49 2.94802 -0.00003 0.00000 0.01704 0.01700 2.96503 D50 -0.01399 -0.00004 0.00000 0.00858 0.00855 -0.00544 D51 1.15946 0.00008 0.00000 -0.00460 -0.00468 1.15479 D52 -1.80255 0.00006 0.00000 -0.01306 -0.01313 -1.81568 D53 1.07569 0.00029 0.00000 0.02198 0.02204 1.09773 D54 3.02335 0.00055 0.00000 0.02320 0.02321 3.04656 D55 -1.14145 -0.00029 0.00000 0.01201 0.01201 -1.12944 D56 -1.03946 0.00083 0.00000 0.02382 0.02389 -1.01557 D57 0.90820 0.00109 0.00000 0.02504 0.02506 0.93326 D58 3.02659 0.00025 0.00000 0.01385 0.01386 3.04045 D59 3.12471 0.00026 0.00000 0.02093 0.02094 -3.13754 D60 -1.21082 0.00052 0.00000 0.02215 0.02211 -1.18871 D61 0.90757 -0.00032 0.00000 0.01096 0.01091 0.91848 D62 -1.20535 -0.00010 0.00000 0.01044 0.01039 -1.19497 D63 3.11959 -0.00023 0.00000 0.01464 0.01464 3.13422 D64 0.44498 0.00000 0.00000 0.00125 0.00128 0.44626 D65 1.93300 0.00039 0.00000 0.01703 0.01696 1.94997 D66 -0.02524 0.00027 0.00000 0.02122 0.02122 -0.00402 D67 -2.69985 0.00050 0.00000 0.00784 0.00786 -2.69199 D68 0.02708 -0.00004 0.00000 -0.01901 -0.01906 0.00802 D69 -3.11707 0.00035 0.00000 -0.01383 -0.01386 -3.13093 D70 0.03363 0.00045 0.00000 -0.02231 -0.02224 0.01138 D71 -1.83823 0.00004 0.00000 -0.01940 -0.01940 -1.85763 D72 1.76734 0.00100 0.00000 0.01114 0.01118 1.77852 D73 1.88497 0.00006 0.00000 -0.01740 -0.01734 1.86763 D74 0.01311 -0.00036 0.00000 -0.01450 -0.01450 -0.00138 D75 -2.66451 0.00060 0.00000 0.01604 0.01609 -2.64842 D76 -1.75840 -0.00005 0.00000 -0.00306 -0.00299 -1.76139 D77 2.65293 -0.00047 0.00000 -0.00015 -0.00015 2.65279 D78 -0.02469 0.00049 0.00000 0.03039 0.03044 0.00575 D79 1.23942 -0.00036 0.00000 -0.02576 -0.02573 1.21369 D80 -1.95068 0.00065 0.00000 0.00149 0.00156 -1.94913 D81 -3.09003 -0.00066 0.00000 -0.02390 -0.02398 -3.11401 D82 0.00305 0.00035 0.00000 0.00335 0.00331 0.00636 D83 -0.38564 -0.00113 0.00000 -0.04774 -0.04764 -0.43329 D84 2.70744 -0.00013 0.00000 -0.02049 -0.02036 2.68708 D85 -0.01890 -0.00018 0.00000 0.00998 0.01002 -0.00888 D86 3.08423 0.00061 0.00000 0.03159 0.03165 3.11588 Item Value Threshold Converged? Maximum Force 0.009923 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.056806 0.001800 NO RMS Displacement 0.016460 0.001200 NO Predicted change in Energy=-5.604259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903112 -0.699582 -1.422136 2 6 0 -1.327678 -1.358240 -0.271307 3 6 0 -2.402486 -0.764013 0.575245 4 6 0 -2.398306 0.756850 0.582837 5 6 0 -1.327153 1.354280 -0.268226 6 6 0 -0.905168 0.696485 -1.422998 7 1 0 -0.428750 -1.254271 -2.245688 8 1 0 -1.176890 -2.445636 -0.173077 9 1 0 -3.390038 -1.127152 0.175070 10 1 0 -3.388154 1.128345 0.194769 11 1 0 -1.184385 2.443780 -0.174274 12 1 0 -0.434115 1.251971 -2.248012 13 1 0 -2.307759 1.131314 1.637221 14 1 0 -2.324213 -1.149880 1.626575 15 6 0 1.453017 -1.140302 0.186298 16 6 0 0.292368 -0.694567 1.004554 17 6 0 0.295611 0.714284 0.993025 18 6 0 1.460374 1.139905 0.168558 19 1 0 -0.106227 -1.333699 1.796185 20 1 0 -0.096146 1.366381 1.777688 21 8 0 1.918611 -2.224061 -0.128198 22 8 0 1.940811 2.216666 -0.148137 23 8 0 2.128959 -0.005555 -0.305950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392299 0.000000 3 C 2.498360 1.491633 0.000000 4 C 2.894256 2.519804 1.520888 0.000000 5 C 2.393672 2.712522 2.520903 1.492850 0.000000 6 C 1.396068 2.393074 2.892748 2.501296 1.394368 7 H 1.100426 2.171880 3.477592 3.990528 3.394410 8 H 2.164211 1.102186 2.211317 3.509868 3.804075 9 H 2.986417 2.122730 1.125730 2.167780 3.257224 10 H 3.482977 3.262804 2.167330 1.126234 2.124414 11 H 3.393670 3.805957 3.512191 2.211912 1.102824 12 H 2.170389 3.393969 3.988666 3.480934 2.174290 13 H 3.832085 3.286475 2.174634 1.122563 2.154538 14 H 3.393661 2.153706 1.122637 2.174971 3.294726 15 C 2.886631 2.826511 3.893299 4.311511 3.762829 16 C 2.705184 2.166294 2.729719 3.086127 2.905269 17 C 3.044495 2.920438 3.104775 2.725299 2.152606 18 C 3.391177 3.769276 4.325735 3.899714 2.829672 19 H 3.375606 2.401471 2.662338 3.331101 3.602455 20 H 3.893362 3.624722 3.362091 2.664421 2.387737 21 O 3.458386 3.362814 4.615025 5.294070 4.833127 22 O 4.267958 4.845425 5.317138 4.636089 3.381969 23 O 3.304693 3.712047 4.678222 4.676252 3.714200 6 7 8 9 10 6 C 0.000000 7 H 2.170079 0.000000 8 H 3.392500 2.504951 0.000000 9 H 3.471894 3.826938 2.599544 0.000000 10 H 2.994811 4.515612 4.218807 2.255583 0.000000 11 H 2.165713 4.305499 4.889421 4.211710 2.592905 12 H 1.100502 2.506249 4.304576 4.502115 3.835207 13 H 3.394301 4.929368 4.165406 2.899979 1.802201 14 H 3.837010 4.312551 2.496813 1.800934 2.893501 15 C 3.394798 3.077108 2.957949 4.843086 5.346379 16 C 3.043373 3.375996 2.571337 3.799379 4.186286 17 C 2.698027 3.858648 3.676023 4.200469 3.791936 18 C 2.885387 3.889660 4.464077 5.354071 4.848612 19 H 3.888842 4.055498 2.502141 3.667981 4.404229 20 H 3.368629 4.813106 4.416442 4.431231 3.660547 21 O 4.263780 3.306715 3.103746 5.429267 6.285275 22 O 3.469267 4.697014 5.608719 6.301073 5.449760 23 O 3.308562 3.444380 4.110996 5.652317 5.654642 11 12 13 14 15 11 H 0.000000 12 H 2.506732 0.000000 13 H 2.503208 4.315106 0.000000 14 H 4.178117 4.934956 2.281278 0.000000 15 C 4.464477 3.900014 4.626971 4.042519 0.000000 16 C 3.663285 3.859530 3.239563 2.727767 1.488399 17 C 2.558150 3.365402 2.714118 3.277189 2.330212 18 C 2.968564 3.072696 4.044239 4.657470 2.280289 19 H 4.394825 4.811313 3.308822 2.232044 2.249529 20 H 2.480969 4.041481 2.228502 3.364326 3.349013 21 O 5.605306 4.702311 5.677804 4.715363 1.220745 22 O 3.133546 3.313666 4.734537 5.716088 3.408669 23 O 4.122479 3.452872 4.975224 4.987472 1.409559 16 17 18 19 20 16 C 0.000000 17 C 1.408902 0.000000 18 C 2.329896 1.489151 0.000000 19 H 1.092725 2.236241 3.349944 0.000000 20 H 2.235215 1.092886 2.250187 2.700163 0.000000 21 O 2.503427 3.539088 3.407978 2.931887 4.536840 22 O 3.538550 2.503214 1.220872 4.536060 2.929330 23 O 2.359073 2.359379 1.408632 3.343500 3.342880 21 22 23 21 O 0.000000 22 O 4.440827 0.000000 23 O 2.235534 2.235748 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 -0.842160 0.690659 1.437165 2 6 0 -1.309014 1.350178 0.303332 3 6 0 -2.409061 0.752702 -0.507771 4 6 0 -2.397506 -0.768094 -0.519786 5 6 0 -1.294976 -1.362286 0.292595 6 6 0 -0.837176 -0.705398 1.434164 7 1 0 -0.342789 1.245587 2.245632 8 1 0 -1.167125 2.438586 0.203084 9 1 0 -3.384207 1.109727 -0.073154 10 1 0 -3.371671 -1.145671 -0.099259 11 1 0 -1.150026 -2.450790 0.190764 12 1 0 -0.335488 -1.260647 2.241079 13 1 0 -2.341079 -1.139301 -1.577693 14 1 0 -2.368613 1.141743 -1.560067 15 6 0 1.455523 1.147674 -0.249378 16 6 0 0.269905 0.698174 -1.028859 17 6 0 0.280613 -0.710668 -1.021416 18 6 0 1.474929 -1.132505 -0.238322 19 1 0 -0.158650 1.337350 -1.804644 20 1 0 -0.134387 -1.362683 -1.794106 21 8 0 1.926121 2.232964 0.052120 22 8 0 1.971283 -2.207628 0.058782 23 8 0 2.153542 0.015100 0.216351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583388 0.8589858 0.6513171 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7119383600 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005629 0.000785 -0.002687 Ang= 0.72 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) = -0.514653564051E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011607 -0.000054450 -0.000838285 2 6 -0.000769300 -0.000309810 0.001617036 3 6 0.000852110 -0.001183211 -0.000292756 4 6 0.000891838 0.001410475 -0.001060931 5 6 -0.000956409 0.000054997 0.000135699 6 6 -0.000450972 0.000779882 0.000696353 7 1 0.000033558 -0.000236898 -0.000133933 8 1 0.000283738 -0.000083692 0.000261201 9 1 -0.000048720 -0.000322658 -0.000188676 10 1 0.000319513 0.000293972 -0.000004140 11 1 0.000156136 -0.000279884 0.000154312 12 1 -0.000115848 0.000240478 0.000030987 13 1 0.000027190 0.000433290 -0.000240894 14 1 0.000082496 -0.000340557 -0.000188071 15 6 0.000084173 0.000173616 -0.000536807 16 6 -0.000545909 -0.000854937 -0.000223050 17 6 -0.001095444 0.000173779 -0.000233777 18 6 0.000975250 0.000309553 0.000696176 19 1 0.000038734 0.000151581 0.000202140 20 1 0.000319776 0.000002812 0.000465869 21 8 0.000061398 0.000435705 0.000279518 22 8 -0.000422955 -0.000704087 -0.000260044 23 8 0.000268042 -0.000089955 -0.000337928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617036 RMS 0.000529444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001783420 RMS 0.000296736 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07947 -0.00186 0.00396 0.00555 0.01089 Eigenvalues --- 0.01304 0.01557 0.01948 0.02029 0.02315 Eigenvalues --- 0.02706 0.02854 0.03190 0.03539 0.03733 Eigenvalues --- 0.04054 0.04585 0.05071 0.05187 0.05480 Eigenvalues --- 0.06742 0.07177 0.07357 0.07399 0.08213 Eigenvalues --- 0.08511 0.08663 0.09063 0.09632 0.10913 Eigenvalues --- 0.11391 0.12930 0.13052 0.15129 0.15540 Eigenvalues --- 0.15772 0.20595 0.22230 0.24996 0.25059 Eigenvalues --- 0.27380 0.29873 0.31174 0.31198 0.31396 Eigenvalues --- 0.31424 0.31609 0.32616 0.33388 0.33400 Eigenvalues --- 0.33754 0.33843 0.33873 0.33914 0.34268 Eigenvalues --- 0.35869 0.43444 0.46468 0.50763 0.55281 Eigenvalues --- 0.63561 0.94920 1.01271 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.57159 0.54031 0.15091 -0.14579 -0.14209 D67 D84 D4 D1 D47 1 -0.12959 0.12560 -0.12197 -0.12151 0.12086 RFO step: Lambda0=8.893893014D-07 Lambda=-1.86730268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05248358 RMS(Int)= 0.00207600 Iteration 2 RMS(Cart)= 0.00226639 RMS(Int)= 0.00060452 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00060451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63106 0.00089 0.00000 0.00285 0.00259 2.63365 R2 2.63819 0.00086 0.00000 0.01228 0.01192 2.65011 R3 2.07950 0.00023 0.00000 0.00369 0.00369 2.08319 R4 2.81878 -0.00116 0.00000 -0.01965 -0.01939 2.79938 R5 2.08283 0.00014 0.00000 0.00000 0.00000 2.08283 R6 4.09370 -0.00038 0.00000 0.11214 0.11246 4.20616 R7 2.87406 0.00178 0.00000 0.03265 0.03329 2.90735 R8 2.12732 0.00021 0.00000 0.00418 0.00418 2.13150 R9 2.12148 -0.00005 0.00000 0.00045 0.00045 2.12193 R10 2.82108 -0.00166 0.00000 -0.02320 -0.02285 2.79823 R11 2.12827 -0.00018 0.00000 -0.00412 -0.00412 2.12416 R12 2.12134 -0.00008 0.00000 -0.00008 -0.00008 2.12126 R13 2.63497 -0.00065 0.00000 -0.00011 -0.00017 2.63480 R14 2.08403 -0.00024 0.00000 -0.00087 -0.00087 2.08317 R15 4.06784 0.00023 0.00000 -0.10572 -0.10626 3.96158 R16 2.07965 0.00005 0.00000 0.00126 0.00126 2.08090 R17 2.81267 0.00033 0.00000 -0.00047 -0.00097 2.81169 R18 2.30687 -0.00044 0.00000 -0.00167 -0.00167 2.30520 R19 2.66368 -0.00014 0.00000 0.00070 0.00045 2.66413 R20 2.66244 0.00028 0.00000 0.00077 0.00035 2.66279 R21 2.06495 0.00004 0.00000 -0.00245 -0.00245 2.06250 R22 2.81409 0.00037 0.00000 0.01546 0.01592 2.83001 R23 2.06526 0.00022 0.00000 0.00666 0.00666 2.07192 R24 2.30711 -0.00072 0.00000 -0.00390 -0.00390 2.30321 R25 2.66193 -0.00003 0.00000 -0.00591 -0.00558 2.65634 A1 2.06364 -0.00022 0.00000 -0.00071 -0.00107 2.06257 A2 2.10783 -0.00003 0.00000 -0.00043 -0.00037 2.10746 A3 2.09930 0.00023 0.00000 0.00511 0.00508 2.10438 A4 2.09482 -0.00030 0.00000 -0.00876 -0.00978 2.08505 A5 2.09286 0.00014 0.00000 0.02186 0.02129 2.11415 A6 1.68488 0.00013 0.00000 -0.03904 -0.03866 1.64622 A7 2.02754 0.00017 0.00000 0.00559 0.00595 2.03348 A8 1.65345 -0.00006 0.00000 -0.00281 -0.00341 1.65004 A9 1.71879 -0.00011 0.00000 -0.00576 -0.00566 1.71313 A10 1.98146 -0.00007 0.00000 0.00493 0.00390 1.98536 A11 1.87744 -0.00016 0.00000 -0.02014 -0.01949 1.85795 A12 1.92231 -0.00022 0.00000 -0.01328 -0.01343 1.90888 A13 1.90367 0.00023 0.00000 0.00978 0.00957 1.91324 A14 1.91648 0.00026 0.00000 0.01862 0.01944 1.93593 A15 1.85791 -0.00004 0.00000 -0.00086 -0.00137 1.85654 A16 1.98156 0.00022 0.00000 0.00245 0.00133 1.98289 A17 1.90256 0.00030 0.00000 0.02942 0.02991 1.93247 A18 1.91610 0.00013 0.00000 0.00127 0.00131 1.91742 A19 1.87778 -0.00033 0.00000 -0.00592 -0.00619 1.87159 A20 1.92207 -0.00030 0.00000 -0.01969 -0.01904 1.90304 A21 1.85928 -0.00004 0.00000 -0.00765 -0.00802 1.85126 A22 2.09496 -0.00003 0.00000 -0.00121 -0.00233 2.09263 A23 2.02604 0.00004 0.00000 -0.02007 -0.02094 2.00510 A24 1.65881 -0.00022 0.00000 -0.00051 -0.00093 1.65788 A25 2.09143 -0.00001 0.00000 -0.01546 -0.01822 2.07321 A26 1.68790 0.00014 0.00000 0.01940 0.01973 1.70763 A27 1.71753 0.00007 0.00000 0.07394 0.07455 1.79209 A28 2.06200 0.00025 0.00000 0.01012 0.01004 2.07204 A29 2.09970 0.00009 0.00000 0.00149 0.00156 2.10126 A30 2.10862 -0.00036 0.00000 -0.01149 -0.01150 2.09713 A31 2.35310 -0.00005 0.00000 0.00337 0.00388 2.35698 A32 1.90164 0.00033 0.00000 0.00578 0.00471 1.90635 A33 2.02844 -0.00028 0.00000 -0.00912 -0.00860 2.01983 A34 1.73922 0.00009 0.00000 -0.01598 -0.01560 1.72363 A35 1.87890 0.00010 0.00000 0.00292 0.00271 1.88161 A36 1.54549 -0.00001 0.00000 -0.04404 -0.04362 1.50187 A37 1.86834 -0.00018 0.00000 0.00329 0.00323 1.87157 A38 2.10315 0.00018 0.00000 0.01400 0.01300 2.11615 A39 2.20389 -0.00007 0.00000 0.01236 0.01126 2.21515 A40 1.87587 0.00012 0.00000 0.00509 0.00433 1.88020 A41 1.75206 0.00005 0.00000 0.04669 0.04738 1.79944 A42 1.54384 0.00010 0.00000 0.04468 0.04556 1.58940 A43 1.86726 -0.00019 0.00000 -0.01084 -0.01140 1.85585 A44 2.20180 0.00001 0.00000 -0.00888 -0.01109 2.19070 A45 2.10289 0.00005 0.00000 -0.02923 -0.03178 2.07111 A46 2.35109 0.00005 0.00000 -0.00334 -0.00442 2.34668 A47 1.90215 0.00028 0.00000 0.00914 0.00863 1.91078 A48 2.02977 -0.00033 0.00000 -0.00445 -0.00556 2.02421 A49 1.88535 -0.00024 0.00000 -0.00693 -0.00735 1.87800 D1 0.58525 0.00010 0.00000 -0.03302 -0.03283 0.55242 D2 -2.95869 0.00017 0.00000 0.02109 0.02180 -2.93689 D3 -1.14847 0.00016 0.00000 -0.00428 -0.00418 -1.15265 D4 -2.72456 0.00000 0.00000 -0.00583 -0.00578 -2.73035 D5 0.01468 0.00007 0.00000 0.04829 0.04884 0.06352 D6 1.82490 0.00006 0.00000 0.02291 0.02286 1.84777 D7 0.00479 -0.00006 0.00000 0.06381 0.06407 0.06886 D8 2.97616 -0.00015 0.00000 0.06343 0.06361 3.03977 D9 -2.96943 0.00007 0.00000 0.03730 0.03762 -2.93181 D10 0.00194 -0.00002 0.00000 0.03693 0.03716 0.03910 D11 -0.56716 -0.00004 0.00000 -0.05081 -0.05036 -0.61752 D12 1.54080 0.00009 0.00000 -0.04940 -0.04944 1.49136 D13 -2.72431 -0.00015 0.00000 -0.06867 -0.06837 -2.79268 D14 2.96227 -0.00010 0.00000 -0.10678 -0.10617 2.85610 D15 -1.21296 0.00003 0.00000 -0.10537 -0.10525 -1.31821 D16 0.80512 -0.00022 0.00000 -0.12463 -0.12418 0.68093 D17 1.18443 0.00002 0.00000 -0.09986 -0.09909 1.08534 D18 -2.99080 0.00015 0.00000 -0.09845 -0.09817 -3.08897 D19 -0.97272 -0.00010 0.00000 -0.11771 -0.11710 -1.08982 D20 -0.95014 -0.00001 0.00000 -0.01487 -0.01435 -0.96449 D21 0.99556 -0.00014 0.00000 -0.01690 -0.01635 0.97921 D22 -3.05694 -0.00020 0.00000 -0.01991 -0.01988 -3.07682 D23 -3.06179 0.00029 0.00000 0.00104 0.00193 -3.05985 D24 -1.11608 0.00015 0.00000 -0.00100 -0.00007 -1.11616 D25 1.11460 0.00010 0.00000 -0.00400 -0.00359 1.11100 D26 1.17286 0.00014 0.00000 -0.00312 -0.00251 1.17035 D27 3.11856 0.00001 0.00000 -0.00515 -0.00451 3.11405 D28 -0.93394 -0.00005 0.00000 -0.00816 -0.00803 -0.94198 D29 0.00914 0.00001 0.00000 0.09178 0.09228 0.10142 D30 2.10199 -0.00005 0.00000 0.10647 0.10667 2.20866 D31 -2.15066 0.00015 0.00000 0.11481 0.11516 -2.03550 D32 -2.08398 0.00010 0.00000 0.10727 0.10780 -1.97619 D33 0.00887 0.00004 0.00000 0.12196 0.12219 0.13105 D34 2.03940 0.00023 0.00000 0.13030 0.13068 2.17008 D35 2.16947 -0.00013 0.00000 0.09221 0.09252 2.26199 D36 -2.02087 -0.00019 0.00000 0.10690 0.10691 -1.91396 D37 0.00967 0.00000 0.00000 0.11524 0.11541 0.12507 D38 0.55426 0.00019 0.00000 -0.06791 -0.06791 0.48635 D39 -2.98305 0.00018 0.00000 -0.16951 -0.16918 3.13096 D40 -1.20413 0.00016 0.00000 -0.09010 -0.08999 -1.29413 D41 -1.55261 -0.00010 0.00000 -0.10235 -0.10218 -1.65479 D42 1.19327 -0.00011 0.00000 -0.20395 -0.20345 0.98982 D43 2.97219 -0.00013 0.00000 -0.12454 -0.12427 2.84792 D44 2.71080 0.00029 0.00000 -0.07953 -0.07962 2.63119 D45 -0.82650 0.00028 0.00000 -0.18113 -0.18089 -1.00739 D46 0.95242 0.00026 0.00000 -0.10172 -0.10171 0.85071 D47 -0.58708 -0.00011 0.00000 -0.01597 -0.01551 -0.60260 D48 2.72564 -0.00006 0.00000 -0.01693 -0.01638 2.70926 D49 2.96503 -0.00012 0.00000 0.09031 0.09008 3.05510 D50 -0.00544 -0.00007 0.00000 0.08935 0.08921 0.08377 D51 1.15479 -0.00029 0.00000 -0.00506 -0.00515 1.14964 D52 -1.81568 -0.00024 0.00000 -0.00602 -0.00601 -1.82169 D53 1.09773 0.00004 0.00000 -0.01076 -0.01196 1.08577 D54 3.04656 -0.00011 0.00000 -0.00179 -0.00289 3.04367 D55 -1.12944 -0.00003 0.00000 -0.01916 -0.01921 -1.14865 D56 -1.01557 0.00009 0.00000 -0.01280 -0.01293 -1.02850 D57 0.93326 -0.00006 0.00000 -0.00383 -0.00386 0.92940 D58 3.04045 0.00002 0.00000 -0.02120 -0.02018 3.02027 D59 -3.13754 0.00005 0.00000 -0.01847 -0.01943 3.12622 D60 -1.18871 -0.00010 0.00000 -0.00950 -0.01036 -1.19906 D61 0.91848 -0.00002 0.00000 -0.02687 -0.02668 0.89180 D62 -1.19497 -0.00009 0.00000 0.07673 0.07669 -1.11828 D63 3.13422 -0.00017 0.00000 0.07892 0.07898 -3.06998 D64 0.44626 -0.00001 0.00000 0.01811 0.01821 0.46447 D65 1.94997 0.00008 0.00000 0.06656 0.06664 2.01660 D66 -0.00402 -0.00001 0.00000 0.06875 0.06892 0.06490 D67 -2.69199 0.00016 0.00000 0.00793 0.00816 -2.68383 D68 0.00802 0.00009 0.00000 -0.06491 -0.06492 -0.05690 D69 -3.13093 0.00022 0.00000 -0.07298 -0.07283 3.07943 D70 0.01138 -0.00011 0.00000 0.02142 0.02178 0.03316 D71 -1.85763 -0.00013 0.00000 -0.02877 -0.02867 -1.88630 D72 1.77852 0.00012 0.00000 0.08053 0.08035 1.85887 D73 1.86763 -0.00004 0.00000 0.00599 0.00666 1.87429 D74 -0.00138 -0.00007 0.00000 -0.04421 -0.04379 -0.04517 D75 -2.64842 0.00018 0.00000 0.06510 0.06524 -2.58318 D76 -1.76139 -0.00014 0.00000 0.07167 0.07230 -1.68909 D77 2.65279 -0.00017 0.00000 0.02148 0.02186 2.67464 D78 0.00575 0.00009 0.00000 0.13078 0.13088 0.13663 D79 1.21369 -0.00020 0.00000 -0.09974 -0.09972 1.11397 D80 -1.94913 0.00004 0.00000 -0.01498 -0.01476 -1.96388 D81 -3.11401 -0.00012 0.00000 -0.07881 -0.07947 3.08971 D82 0.00636 0.00013 0.00000 0.00596 0.00550 0.01186 D83 -0.43329 -0.00036 0.00000 -0.17413 -0.17310 -0.60638 D84 2.68708 -0.00012 0.00000 -0.08936 -0.08813 2.59895 D85 -0.00888 -0.00013 0.00000 0.03728 0.03745 0.02856 D86 3.11588 0.00006 0.00000 0.10445 0.10487 -3.06243 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.236255 0.001800 NO RMS Displacement 0.052686 0.001200 NO Predicted change in Energy=-6.622779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894205 -0.723229 -1.416210 2 6 0 -1.351844 -1.392296 -0.282529 3 6 0 -2.429469 -0.788058 0.534831 4 6 0 -2.360318 0.746828 0.614447 5 6 0 -1.313601 1.338970 -0.249498 6 6 0 -0.916202 0.678968 -1.411601 7 1 0 -0.404210 -1.273610 -2.236101 8 1 0 -1.182747 -2.473569 -0.151882 9 1 0 -3.403783 -1.099137 0.059229 10 1 0 -3.340868 1.205391 0.311552 11 1 0 -1.252641 2.439157 -0.216599 12 1 0 -0.475752 1.245813 -2.246622 13 1 0 -2.182738 1.066012 1.675879 14 1 0 -2.418533 -1.243671 1.561060 15 6 0 1.451337 -1.118145 0.210798 16 6 0 0.293581 -0.655415 1.022761 17 6 0 0.285180 0.752776 0.973235 18 6 0 1.487451 1.153286 0.175190 19 1 0 -0.141561 -1.286712 1.799505 20 1 0 -0.058419 1.416320 1.775584 21 8 0 1.885003 -2.205177 -0.133222 22 8 0 1.938330 2.216783 -0.213622 23 8 0 2.175180 0.002018 -0.246164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393670 0.000000 3 C 2.483505 1.481370 0.000000 4 C 2.904155 2.529315 1.538504 0.000000 5 C 2.406194 2.731734 2.526773 1.480760 0.000000 6 C 1.402377 2.398901 2.868927 2.488965 1.394278 7 H 1.102378 2.174521 3.466338 4.004266 3.405753 8 H 2.178410 1.102185 2.206091 3.513529 3.816032 9 H 2.935338 2.100761 1.127943 2.191956 3.226227 10 H 3.562428 3.325226 2.203256 1.124056 2.107708 11 H 3.401210 3.833304 3.516317 2.186678 1.102366 12 H 2.177571 3.403648 3.961076 3.462122 2.167757 13 H 3.797725 3.251004 2.190991 1.122520 2.130020 14 H 3.385051 2.135119 1.122875 2.204892 3.342010 15 C 2.881784 2.859432 3.908274 4.262601 3.727488 16 C 2.713671 2.225803 2.769598 3.029222 2.859938 17 C 3.046142 2.976260 3.152092 2.669723 2.096378 18 C 3.424346 3.840715 4.386391 3.894032 2.839142 19 H 3.350344 2.410560 2.661312 3.234583 3.530764 20 H 3.932398 3.714445 3.467077 2.663681 2.383783 21 O 3.400915 3.340695 4.590119 5.224566 4.775517 22 O 4.255953 4.884204 5.354150 4.617883 3.368515 23 O 3.363943 3.792801 4.736768 4.676124 3.736180 6 7 8 9 10 6 C 0.000000 7 H 2.180481 0.000000 8 H 3.405353 2.527843 0.000000 9 H 3.393090 3.781061 2.620426 0.000000 10 H 3.020824 4.610850 4.290338 2.319153 0.000000 11 H 2.153947 4.310785 4.913649 4.150062 2.482300 12 H 1.101167 2.520461 4.326844 4.403306 3.841194 13 H 3.359531 4.892911 4.107228 2.965194 1.795014 14 H 3.845810 4.298467 2.444173 1.801972 2.899978 15 C 3.386301 3.074824 2.984477 4.857522 5.326743 16 C 3.028246 3.389581 2.620117 3.846529 4.144591 17 C 2.671369 3.857634 3.718870 4.227699 3.713611 18 C 2.918978 3.909288 4.515640 5.386189 4.830525 19 H 3.843849 4.044166 2.510101 3.702140 4.319739 20 H 3.381956 4.842408 4.484469 4.523810 3.600326 21 O 4.218922 3.245060 3.079524 5.406627 6.256158 22 O 3.456643 4.664843 5.634210 6.293484 5.400801 23 O 3.372410 3.498619 4.172900 5.694791 5.673265 11 12 13 14 15 11 H 0.000000 12 H 2.479641 0.000000 13 H 2.516362 4.281605 0.000000 14 H 4.252363 4.946753 2.324525 0.000000 15 C 4.488715 3.916744 4.485923 4.100592 0.000000 16 C 3.674669 3.859457 3.085779 2.826902 1.487885 17 C 2.573806 3.345083 2.585043 3.411950 2.332718 18 C 3.052060 3.118958 3.966104 4.787771 2.271997 19 H 4.379643 4.785030 3.117210 2.289828 2.256042 20 H 2.537943 4.047392 2.155316 3.562542 3.339375 21 O 5.605498 4.684972 5.524495 4.723929 1.219859 22 O 3.198712 3.302069 4.677360 5.840076 3.396916 23 O 4.206005 3.546308 4.880347 5.091169 1.409798 16 17 18 19 20 16 C 0.000000 17 C 1.409086 0.000000 18 C 2.327037 1.497578 0.000000 19 H 1.091428 2.241504 3.353456 0.000000 20 H 2.232203 1.096410 2.240573 2.704416 0.000000 21 O 2.504134 3.540221 3.395945 2.947198 4.531630 22 O 3.533180 2.506961 1.218807 4.544568 2.929964 23 O 2.362796 2.371217 1.405677 3.348563 3.328165 21 22 23 21 O 0.000000 22 O 4.423012 0.000000 23 O 2.229052 2.227631 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 -0.862157 0.692178 1.428195 2 6 0 -1.381307 1.340586 0.309103 3 6 0 -2.460088 0.693240 -0.472966 4 6 0 -2.333882 -0.837967 -0.553421 5 6 0 -1.237971 -1.387199 0.277226 6 6 0 -0.829755 -0.709823 1.425500 7 1 0 -0.368089 1.262893 2.231573 8 1 0 -1.258620 2.427332 0.172198 9 1 0 -3.430132 0.967247 0.033186 10 1 0 -3.285725 -1.333624 -0.219026 11 1 0 -1.135361 -2.484255 0.243349 12 1 0 -0.341251 -1.257380 2.246543 13 1 0 -2.177894 -1.152244 -1.619699 14 1 0 -2.499537 1.146777 -1.499414 15 6 0 1.413294 1.174460 -0.273101 16 6 0 0.249153 0.665415 -1.047343 17 6 0 0.297089 -0.741932 -0.996359 18 6 0 1.538809 -1.093775 -0.236702 19 1 0 -0.234702 1.277705 -1.810365 20 1 0 -0.045810 -1.420003 -1.786774 21 8 0 1.815096 2.278234 0.055981 22 8 0 2.042840 -2.138141 0.138456 23 8 0 2.194317 0.084213 0.161519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621455 0.8576119 0.6502548 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5733624021 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.004850 0.000932 -0.016235 Ang= 1.94 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) = -0.490413641824E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 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 -0.001732492 0.003294269 0.000922561 2 6 0.009292745 0.004972264 -0.003577897 3 6 -0.004923953 0.009181989 0.003018831 4 6 -0.005233876 -0.012753522 0.007007143 5 6 0.001210362 0.001508296 -0.007365999 6 6 0.002915280 -0.007284624 -0.003978180 7 1 -0.000401232 0.001198765 0.001068481 8 1 0.000476533 0.000522331 -0.001407431 9 1 -0.000380557 0.002302894 0.001266481 10 1 -0.002064963 -0.003629086 -0.000415377 11 1 0.004266751 0.001205893 0.002294186 12 1 0.000350141 -0.000889663 -0.000031496 13 1 -0.001951431 -0.001504439 0.001644825 14 1 -0.000661156 0.003209090 0.000640804 15 6 -0.000973176 0.000165737 0.002656792 16 6 -0.002339513 -0.003464901 -0.004441889 17 6 0.007166049 0.001554951 0.003310216 18 6 -0.005957086 -0.000702268 -0.004924530 19 1 0.000757707 0.000458045 0.000257566 20 1 -0.001132433 -0.000475835 -0.001098829 21 8 0.000902484 -0.002996826 0.000564406 22 8 0.002712079 0.004365015 0.001714674 23 8 -0.002298263 -0.000238375 0.000874660 ------------------------------------------------------------------- Cartesian Forces: Max 0.012753522 RMS 0.003662898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437787 RMS 0.002085786 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07943 -0.00145 0.00514 0.00884 0.01169 Eigenvalues --- 0.01304 0.01595 0.01966 0.02031 0.02313 Eigenvalues --- 0.02685 0.02934 0.03235 0.03561 0.03722 Eigenvalues --- 0.04050 0.04552 0.05036 0.05188 0.05478 Eigenvalues --- 0.06598 0.06926 0.07330 0.07539 0.08078 Eigenvalues --- 0.08478 0.08712 0.09179 0.09667 0.10923 Eigenvalues --- 0.11473 0.12890 0.13253 0.15219 0.15551 Eigenvalues --- 0.15831 0.20579 0.22238 0.24966 0.25053 Eigenvalues --- 0.27461 0.29889 0.31174 0.31198 0.31398 Eigenvalues --- 0.31432 0.31586 0.32571 0.33389 0.33400 Eigenvalues --- 0.33791 0.33846 0.33877 0.33914 0.34782 Eigenvalues --- 0.35904 0.43420 0.46584 0.50767 0.55260 Eigenvalues --- 0.63539 0.94921 1.01299 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 R20 1 -0.56217 -0.54883 0.15023 -0.14901 0.14297 D84 D67 D47 D83 D4 1 -0.12961 0.12911 -0.12218 -0.12083 0.12071 RFO step: Lambda0=9.925473890D-05 Lambda=-4.44637306D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07220161 RMS(Int)= 0.00297286 Iteration 2 RMS(Cart)= 0.00367765 RMS(Int)= 0.00109814 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00109813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00249 0.00000 -0.00429 -0.00364 2.63001 R2 2.65011 -0.00719 0.00000 -0.02013 -0.01924 2.63087 R3 2.08319 -0.00157 0.00000 -0.00438 -0.00438 2.07881 R4 2.79938 0.00774 0.00000 0.03389 0.03362 2.83301 R5 2.08283 -0.00061 0.00000 -0.00059 -0.00059 2.08224 R6 4.20616 -0.00251 0.00000 -0.10479 -0.10488 4.10128 R7 2.90735 -0.01444 0.00000 -0.06035 -0.06096 2.84639 R8 2.13150 -0.00084 0.00000 -0.00315 -0.00315 2.12836 R9 2.12193 -0.00072 0.00000 -0.00316 -0.00316 2.11876 R10 2.79823 0.01217 0.00000 0.04579 0.04523 2.84346 R11 2.12416 0.00043 0.00000 0.00132 0.00132 2.12548 R12 2.12126 0.00082 0.00000 0.00616 0.00616 2.12742 R13 2.63480 0.00363 0.00000 0.00313 0.00327 2.63807 R14 2.08317 0.00151 0.00000 0.00505 0.00505 2.08822 R15 3.96158 -0.00048 0.00000 0.10567 0.10569 4.06727 R16 2.08090 -0.00029 0.00000 -0.00047 -0.00047 2.08044 R17 2.81169 -0.00256 0.00000 -0.00780 -0.00806 2.80363 R18 2.30520 0.00283 0.00000 0.00372 0.00372 2.30892 R19 2.66413 0.00101 0.00000 0.00283 0.00322 2.66735 R20 2.66279 0.00061 0.00000 -0.00382 -0.00440 2.65839 R21 2.06250 -0.00038 0.00000 0.00152 0.00152 2.06402 R22 2.83001 -0.00183 0.00000 -0.01972 -0.01976 2.81025 R23 2.07192 -0.00074 0.00000 -0.00615 -0.00615 2.06576 R24 2.30321 0.00427 0.00000 0.00646 0.00646 2.30967 R25 2.65634 0.00117 0.00000 0.00490 0.00539 2.66173 A1 2.06257 0.00093 0.00000 -0.00605 -0.00651 2.05606 A2 2.10746 -0.00006 0.00000 -0.00202 -0.00193 2.10553 A3 2.10438 -0.00087 0.00000 0.00521 0.00537 2.10975 A4 2.08505 0.00117 0.00000 -0.00512 -0.00714 2.07791 A5 2.11415 -0.00108 0.00000 -0.01622 -0.01580 2.09835 A6 1.64622 0.00051 0.00000 0.02288 0.02318 1.66940 A7 2.03348 -0.00032 0.00000 0.00945 0.01027 2.04375 A8 1.65004 0.00114 0.00000 0.03235 0.03160 1.68164 A9 1.71313 -0.00091 0.00000 -0.01974 -0.01920 1.69393 A10 1.98536 0.00049 0.00000 -0.00922 -0.01359 1.97177 A11 1.85795 0.00126 0.00000 0.01904 0.01911 1.87707 A12 1.90888 0.00193 0.00000 0.03071 0.03285 1.94173 A13 1.91324 -0.00161 0.00000 -0.01884 -0.01670 1.89654 A14 1.93593 -0.00232 0.00000 -0.02604 -0.02540 1.91052 A15 1.85654 0.00037 0.00000 0.00712 0.00561 1.86215 A16 1.98289 -0.00103 0.00000 -0.00598 -0.01005 1.97284 A17 1.93247 -0.00236 0.00000 -0.03805 -0.03693 1.89554 A18 1.91742 -0.00118 0.00000 -0.01407 -0.01259 1.90482 A19 1.87159 0.00244 0.00000 0.03349 0.03538 1.90697 A20 1.90304 0.00220 0.00000 0.02288 0.02304 1.92608 A21 1.85126 0.00014 0.00000 0.00400 0.00228 1.85354 A22 2.09263 -0.00014 0.00000 0.03705 0.03286 2.12549 A23 2.00510 0.00059 0.00000 0.02769 0.02448 2.02958 A24 1.65788 0.00093 0.00000 -0.03952 -0.03903 1.61885 A25 2.07321 0.00028 0.00000 0.00729 0.00273 2.07594 A26 1.70763 -0.00047 0.00000 -0.04379 -0.04332 1.66431 A27 1.79209 -0.00195 0.00000 -0.06052 -0.05954 1.73255 A28 2.07204 -0.00141 0.00000 -0.00367 -0.00458 2.06745 A29 2.10126 -0.00016 0.00000 0.00302 0.00343 2.10469 A30 2.09713 0.00159 0.00000 0.00038 0.00085 2.09797 A31 2.35698 -0.00029 0.00000 0.00001 0.00038 2.35736 A32 1.90635 -0.00164 0.00000 -0.01142 -0.01223 1.89412 A33 2.01983 0.00192 0.00000 0.01133 0.01170 2.03153 A34 1.72363 0.00031 0.00000 -0.01319 -0.01144 1.71219 A35 1.88161 -0.00085 0.00000 0.02374 0.02213 1.90374 A36 1.50187 0.00103 0.00000 0.04036 0.04101 1.54288 A37 1.87157 0.00077 0.00000 0.00370 0.00279 1.87436 A38 2.11615 -0.00071 0.00000 -0.00246 -0.00285 2.11329 A39 2.21515 -0.00034 0.00000 -0.02499 -0.02550 2.18966 A40 1.88020 -0.00106 0.00000 -0.03480 -0.03620 1.84400 A41 1.79944 -0.00087 0.00000 0.01394 0.01448 1.81392 A42 1.58940 0.00040 0.00000 -0.04410 -0.04374 1.54566 A43 1.85585 0.00132 0.00000 0.01258 0.01228 1.86814 A44 2.19070 -0.00037 0.00000 0.00101 -0.00134 2.18936 A45 2.07111 -0.00013 0.00000 0.02908 0.02903 2.10015 A46 2.34668 0.00030 0.00000 0.00472 0.00432 2.35100 A47 1.91078 -0.00237 0.00000 -0.01355 -0.01459 1.89619 A48 2.02421 0.00217 0.00000 0.01217 0.01178 2.03598 A49 1.87800 0.00199 0.00000 0.01296 0.01284 1.89084 D1 0.55242 0.00060 0.00000 0.03511 0.03416 0.58659 D2 -2.93689 -0.00021 0.00000 -0.00258 -0.00311 -2.94000 D3 -1.15265 -0.00119 0.00000 -0.01486 -0.01471 -1.16735 D4 -2.73035 0.00052 0.00000 0.01263 0.01199 -2.71836 D5 0.06352 -0.00030 0.00000 -0.02506 -0.02528 0.03824 D6 1.84777 -0.00127 0.00000 -0.03734 -0.03688 1.81089 D7 0.06886 -0.00051 0.00000 -0.01112 -0.01104 0.05782 D8 3.03977 -0.00021 0.00000 -0.01293 -0.01300 3.02677 D9 -2.93181 -0.00049 0.00000 0.01192 0.01180 -2.92001 D10 0.03910 -0.00019 0.00000 0.01012 0.00984 0.04894 D11 -0.61752 -0.00079 0.00000 -0.12776 -0.12867 -0.74618 D12 1.49136 -0.00163 0.00000 -0.14379 -0.14475 1.34660 D13 -2.79268 0.00040 0.00000 -0.11066 -0.11054 -2.90322 D14 2.85610 0.00016 0.00000 -0.08691 -0.08758 2.76852 D15 -1.31821 -0.00068 0.00000 -0.10293 -0.10367 -1.42188 D16 0.68093 0.00134 0.00000 -0.06981 -0.06945 0.61148 D17 1.08534 0.00064 0.00000 -0.08327 -0.08467 1.00067 D18 -3.08897 -0.00020 0.00000 -0.09929 -0.10076 3.09346 D19 -1.08982 0.00183 0.00000 -0.06617 -0.06654 -1.15636 D20 -0.96449 0.00004 0.00000 -0.06637 -0.06653 -1.03102 D21 0.97921 0.00075 0.00000 -0.06077 -0.06182 0.91739 D22 -3.07682 0.00061 0.00000 -0.06930 -0.06917 3.13720 D23 -3.05985 -0.00137 0.00000 -0.06860 -0.06793 -3.12778 D24 -1.11616 -0.00066 0.00000 -0.06300 -0.06322 -1.17937 D25 1.11100 -0.00080 0.00000 -0.07153 -0.07057 1.04043 D26 1.17035 -0.00113 0.00000 -0.08160 -0.08140 1.08895 D27 3.11405 -0.00041 0.00000 -0.07600 -0.07669 3.03736 D28 -0.94198 -0.00055 0.00000 -0.08453 -0.08404 -1.02602 D29 0.10142 -0.00008 0.00000 0.17887 0.17696 0.27838 D30 2.20866 0.00063 0.00000 0.19019 0.18898 2.39764 D31 -2.03550 -0.00133 0.00000 0.16387 0.16350 -1.87200 D32 -1.97619 -0.00088 0.00000 0.17387 0.17299 -1.80319 D33 0.13105 -0.00017 0.00000 0.18519 0.18501 0.31606 D34 2.17008 -0.00212 0.00000 0.15887 0.15953 2.32962 D35 2.26199 0.00103 0.00000 0.19224 0.19054 2.45253 D36 -1.91396 0.00174 0.00000 0.20356 0.20256 -1.71139 D37 0.12507 -0.00021 0.00000 0.17723 0.17709 0.30216 D38 0.48635 -0.00051 0.00000 -0.16282 -0.16411 0.32224 D39 3.13096 0.00109 0.00000 -0.01338 -0.01238 3.11858 D40 -1.29413 -0.00049 0.00000 -0.09533 -0.09467 -1.38879 D41 -1.65479 0.00141 0.00000 -0.13468 -0.13577 -1.79056 D42 0.98982 0.00300 0.00000 0.01476 0.01596 1.00578 D43 2.84792 0.00142 0.00000 -0.06719 -0.06633 2.78160 D44 2.63119 -0.00112 0.00000 -0.16814 -0.17038 2.46080 D45 -1.00739 0.00048 0.00000 -0.01871 -0.01865 -1.02604 D46 0.85071 -0.00110 0.00000 -0.10065 -0.10094 0.74977 D47 -0.60260 0.00056 0.00000 0.07587 0.07653 -0.52606 D48 2.70926 0.00044 0.00000 0.07740 0.07822 2.78748 D49 3.05510 -0.00118 0.00000 -0.08547 -0.08548 2.96962 D50 0.08377 -0.00130 0.00000 -0.08394 -0.08379 -0.00001 D51 1.14964 0.00134 0.00000 0.01164 0.01021 1.15985 D52 -1.82169 0.00122 0.00000 0.01317 0.01191 -1.80978 D53 1.08577 -0.00041 0.00000 -0.06033 -0.06060 1.02517 D54 3.04367 0.00027 0.00000 -0.05342 -0.05468 2.98899 D55 -1.14865 0.00012 0.00000 -0.03337 -0.03467 -1.18332 D56 -1.02850 -0.00038 0.00000 -0.08180 -0.08059 -1.10909 D57 0.92940 0.00030 0.00000 -0.07489 -0.07467 0.85473 D58 3.02027 0.00015 0.00000 -0.05484 -0.05466 2.96560 D59 3.12622 0.00007 0.00000 -0.05591 -0.05554 3.07068 D60 -1.19906 0.00076 0.00000 -0.04900 -0.04962 -1.24869 D61 0.89180 0.00060 0.00000 -0.02895 -0.02961 0.86219 D62 -1.11828 -0.00124 0.00000 -0.03294 -0.03400 -1.15228 D63 -3.06998 -0.00066 0.00000 -0.05459 -0.05430 -3.12428 D64 0.46447 0.00005 0.00000 0.00629 0.00696 0.47143 D65 2.01660 -0.00171 0.00000 -0.04785 -0.04851 1.96810 D66 0.06490 -0.00113 0.00000 -0.06950 -0.06880 -0.00390 D67 -2.68383 -0.00042 0.00000 -0.00862 -0.00754 -2.69138 D68 -0.05690 0.00025 0.00000 0.03271 0.03234 -0.02456 D69 3.07943 -0.00013 0.00000 0.02099 0.02087 3.10030 D70 0.03316 0.00016 0.00000 0.08380 0.08291 0.11607 D71 -1.88630 0.00101 0.00000 0.07727 0.07683 -1.80947 D72 1.85887 -0.00037 0.00000 -0.00301 -0.00382 1.85505 D73 1.87429 0.00048 0.00000 0.08023 0.08034 1.95463 D74 -0.04517 0.00133 0.00000 0.07370 0.07426 0.02909 D75 -2.58318 -0.00005 0.00000 -0.00658 -0.00639 -2.58957 D76 -1.68909 -0.00036 0.00000 0.02207 0.02275 -1.66634 D77 2.67464 0.00048 0.00000 0.01554 0.01667 2.69131 D78 0.13663 -0.00090 0.00000 -0.06474 -0.06398 0.07265 D79 1.11397 0.00181 0.00000 0.04122 0.04202 1.15598 D80 -1.96388 -0.00026 0.00000 -0.02890 -0.02744 -1.99133 D81 3.08971 0.00077 0.00000 0.01324 0.01259 3.10230 D82 0.01186 -0.00129 0.00000 -0.05688 -0.05686 -0.04501 D83 -0.60638 0.00189 0.00000 0.07596 0.07621 -0.53017 D84 2.59895 -0.00017 0.00000 0.00584 0.00675 2.60570 D85 0.02856 0.00062 0.00000 0.01401 0.01407 0.04263 D86 -3.06243 -0.00097 0.00000 -0.04156 -0.04107 -3.10350 Item Value Threshold Converged? Maximum Force 0.014438 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.368239 0.001800 NO RMS Displacement 0.072251 0.001200 NO Predicted change in Energy=-3.227723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859375 -0.688550 -1.421727 2 6 0 -1.301543 -1.359594 -0.285445 3 6 0 -2.448360 -0.791682 0.495437 4 6 0 -2.357220 0.701387 0.672101 5 6 0 -1.376238 1.346809 -0.268754 6 6 0 -0.932531 0.701722 -1.424532 7 1 0 -0.327621 -1.227553 -2.219753 8 1 0 -1.090595 -2.433573 -0.158188 9 1 0 -3.394065 -1.030953 -0.067495 10 1 0 -3.377303 1.145300 0.506416 11 1 0 -1.283242 2.445814 -0.200532 12 1 0 -0.497768 1.283953 -2.251583 13 1 0 -2.084561 0.930729 1.740016 14 1 0 -2.538575 -1.281919 1.499738 15 6 0 1.431300 -1.150419 0.268318 16 6 0 0.266866 -0.623179 1.021466 17 6 0 0.313053 0.780381 0.938673 18 6 0 1.488059 1.128713 0.096323 19 1 0 -0.184517 -1.195393 1.834974 20 1 0 -0.039505 1.472672 1.707713 21 8 0 1.860110 -2.264332 0.007194 22 8 0 1.967321 2.172619 -0.321287 23 8 0 2.155481 -0.059649 -0.259052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391743 0.000000 3 C 2.492194 1.499163 0.000000 4 C 2.925676 2.505791 1.506243 0.000000 5 C 2.395659 2.707485 2.511289 1.504694 0.000000 6 C 1.392198 2.383843 2.866055 2.534878 1.396007 7 H 1.100060 2.169679 3.472719 4.025283 3.396077 8 H 2.166819 1.101874 2.228578 3.481622 3.792770 9 H 2.894104 2.129356 1.126278 2.150128 3.125041 10 H 3.663428 3.348181 2.148245 1.124757 2.155401 11 H 3.390460 3.806399 3.510449 2.226644 1.105041 12 H 2.170296 3.391178 3.957169 3.513528 2.169625 13 H 3.757627 3.156134 2.155927 1.125781 2.170253 14 H 3.421514 2.173284 1.121201 2.156704 3.374730 15 C 2.883881 2.796218 3.902824 4.236167 3.795638 16 C 2.691075 2.170306 2.770840 2.960128 2.871465 17 C 3.017257 2.947012 3.208308 2.684709 2.152307 18 C 3.334271 3.757565 4.398022 3.911560 2.895694 19 H 3.364287 2.402267 2.661264 3.109773 3.508370 20 H 3.890561 3.686075 3.521292 2.653145 2.389376 21 O 3.452608 3.301550 4.579300 5.198409 4.856998 22 O 4.169828 4.812825 5.380740 4.674720 3.444432 23 O 3.291912 3.693449 4.722338 4.670192 3.801481 6 7 8 9 10 6 C 0.000000 7 H 2.172647 0.000000 8 H 3.385068 2.507323 0.000000 9 H 3.301948 3.751526 2.698433 0.000000 10 H 3.146781 4.728953 4.298729 2.250719 0.000000 11 H 2.159405 4.299313 4.883373 4.069543 2.564411 12 H 1.100920 2.517463 4.307406 4.303204 3.989675 13 H 3.375496 4.839916 3.988693 2.971547 1.799720 14 H 3.881438 4.327342 2.484285 1.803071 2.753461 15 C 3.447298 3.047991 2.861529 4.838511 5.333824 16 C 3.029326 3.350251 2.551825 3.841163 4.083230 17 C 2.672527 3.797094 3.674621 4.246885 3.733462 18 C 2.890428 3.769999 4.405010 5.340985 4.882642 19 H 3.844860 4.057379 2.515305 3.734652 4.175858 20 H 3.347061 4.774852 4.454787 4.546711 3.562469 21 O 4.318119 3.289433 2.960178 5.397513 6.269394 22 O 3.433632 4.520188 5.531226 6.250740 5.505042 23 O 3.387306 3.372557 4.022772 5.637161 5.713978 11 12 13 14 15 11 H 0.000000 12 H 2.484694 0.000000 13 H 2.589077 4.309935 0.000000 14 H 4.285180 4.982068 2.271491 0.000000 15 C 4.530061 3.999671 4.342620 4.158557 0.000000 16 C 3.648950 3.864539 2.908634 2.921161 1.483617 17 C 2.572861 3.329977 2.532451 3.563658 2.329774 18 C 3.082692 3.079004 3.937580 4.898418 2.286318 19 H 4.313800 4.790118 2.852994 2.379382 2.251067 20 H 2.476951 3.990193 2.115893 3.725101 3.334027 21 O 5.666505 4.822031 5.363908 4.747762 1.221828 22 O 3.264258 3.254602 4.712644 5.962639 3.417241 23 O 4.255066 3.579829 4.791145 5.159597 1.411501 16 17 18 19 20 16 C 0.000000 17 C 1.406759 0.000000 18 C 2.327300 1.487120 0.000000 19 H 1.092233 2.225897 3.349909 0.000000 20 H 2.226520 1.093154 2.246850 2.675032 0.000000 21 O 2.502109 3.539960 3.414545 2.943452 4.523880 22 O 3.537092 2.502485 1.222224 4.541297 2.938387 23 O 2.350352 2.352602 1.408527 3.339229 3.321766 21 22 23 21 O 0.000000 22 O 4.450385 0.000000 23 O 2.240258 2.241048 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 -0.801273 0.586622 1.468734 2 6 0 -1.294099 1.311847 0.387938 3 6 0 -2.459614 0.768551 -0.382708 4 6 0 -2.352451 -0.710697 -0.645596 5 6 0 -1.328641 -1.390370 0.222714 6 6 0 -0.853366 -0.802721 1.396433 7 1 0 -0.249301 1.089644 2.276464 8 1 0 -1.104043 2.394654 0.313549 9 1 0 -3.387932 0.960203 0.225565 10 1 0 -3.359117 -1.180386 -0.469259 11 1 0 -1.221646 -2.482180 0.089980 12 1 0 -0.380406 -1.422310 2.173893 13 1 0 -2.114994 -0.875967 -1.733568 14 1 0 -2.593285 1.311964 -1.354267 15 6 0 1.419874 1.180144 -0.272245 16 6 0 0.237143 0.675618 -1.012326 17 6 0 0.307381 -0.729384 -1.009745 18 6 0 1.517053 -1.103715 -0.229940 19 1 0 -0.251787 1.284176 -1.776249 20 1 0 -0.062182 -1.383991 -1.803406 21 8 0 1.841007 2.285049 0.035484 22 8 0 2.026682 -2.160809 0.111618 23 8 0 2.178890 0.074363 0.167616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611723 0.8579093 0.6509623 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8323457333 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.018771 -0.002376 0.008237 Ang= -2.36 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) = -0.492168368648E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 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 -0.001170457 -0.004558638 -0.000474042 2 6 -0.003848824 -0.000639955 0.005399599 3 6 0.004521221 -0.010957362 -0.004333870 4 6 0.004769420 0.012343083 -0.005045977 5 6 -0.002846493 -0.000737390 0.004178763 6 6 -0.003314326 0.007079948 0.002579951 7 1 0.000065027 0.000195802 -0.000715855 8 1 -0.001305463 -0.000067291 -0.000158006 9 1 0.000353363 -0.002213686 -0.000529503 10 1 0.001144564 0.002250150 -0.001500333 11 1 -0.000936771 -0.002049686 0.001191359 12 1 -0.000089229 -0.000079954 -0.000073071 13 1 -0.000421228 0.002381968 -0.001829369 14 1 0.001504350 -0.002003839 -0.000457364 15 6 0.001403964 -0.000136224 -0.003559203 16 6 -0.001765467 -0.003657358 0.004328900 17 6 -0.002001441 0.001790970 0.002012167 18 6 0.002420580 0.002181523 -0.001148787 19 1 -0.000164801 -0.000729198 0.000353414 20 1 0.000172821 0.001415952 -0.000274927 21 8 0.000146504 0.003192284 0.001437996 22 8 -0.000606899 -0.004352218 0.001454896 23 8 0.001969586 -0.000648882 -0.002836736 ------------------------------------------------------------------- Cartesian Forces: Max 0.012343083 RMS 0.003141214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013947417 RMS 0.001895188 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07959 -0.00027 0.00516 0.00778 0.01185 Eigenvalues --- 0.01304 0.01595 0.01957 0.02035 0.02316 Eigenvalues --- 0.02740 0.02870 0.03244 0.03587 0.03771 Eigenvalues --- 0.04122 0.04567 0.05075 0.05182 0.05494 Eigenvalues --- 0.06746 0.07229 0.07335 0.07529 0.08015 Eigenvalues --- 0.08469 0.08610 0.09174 0.09549 0.10882 Eigenvalues --- 0.11531 0.12904 0.13320 0.15253 0.15534 Eigenvalues --- 0.15780 0.20485 0.22264 0.24997 0.25066 Eigenvalues --- 0.27704 0.29672 0.31174 0.31201 0.31400 Eigenvalues --- 0.31437 0.31613 0.32600 0.33387 0.33399 Eigenvalues --- 0.33798 0.33847 0.33880 0.33917 0.35293 Eigenvalues --- 0.35869 0.43450 0.46665 0.50742 0.55279 Eigenvalues --- 0.63559 0.94922 1.01321 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 R20 1 0.56257 0.54818 -0.15057 0.14653 -0.14204 D84 D67 D47 D83 D48 1 0.13111 -0.12986 0.12531 0.12261 0.12137 RFO step: Lambda0=2.616997155D-05 Lambda=-2.83944498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08578680 RMS(Int)= 0.00865876 Iteration 2 RMS(Cart)= 0.00823446 RMS(Int)= 0.00123015 Iteration 3 RMS(Cart)= 0.00008723 RMS(Int)= 0.00122713 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63001 0.00070 0.00000 0.00038 0.00100 2.63102 R2 2.63087 0.00571 0.00000 0.00638 0.00692 2.63780 R3 2.07881 0.00045 0.00000 0.00111 0.00111 2.07992 R4 2.83301 -0.00787 0.00000 -0.01282 -0.01261 2.82039 R5 2.08224 -0.00020 0.00000 0.00059 0.00059 2.08283 R6 4.10128 0.00116 0.00000 0.01067 0.01023 4.11152 R7 2.84639 0.01395 0.00000 0.02468 0.02475 2.87113 R8 2.12836 0.00044 0.00000 -0.00012 -0.00012 2.12823 R9 2.11876 0.00035 0.00000 0.00181 0.00181 2.12058 R10 2.84346 -0.01012 0.00000 -0.01900 -0.01920 2.82426 R11 2.12548 0.00007 0.00000 0.00155 0.00155 2.12703 R12 2.12742 -0.00135 0.00000 -0.00463 -0.00463 2.12279 R13 2.63807 -0.00318 0.00000 -0.00324 -0.00335 2.63472 R14 2.08822 -0.00204 0.00000 -0.00347 -0.00347 2.08475 R15 4.06727 0.00156 0.00000 -0.00474 -0.00466 4.06261 R16 2.08044 -0.00002 0.00000 -0.00031 -0.00031 2.08012 R17 2.80363 0.00300 0.00000 0.00653 0.00639 2.81002 R18 2.30892 -0.00317 0.00000 -0.00169 -0.00169 2.30723 R19 2.66735 -0.00036 0.00000 -0.00309 -0.00236 2.66499 R20 2.65839 0.00332 0.00000 0.00309 0.00169 2.66007 R21 2.06402 0.00071 0.00000 0.00032 0.00032 2.06434 R22 2.81025 0.00283 0.00000 0.00482 0.00448 2.81473 R23 2.06576 0.00065 0.00000 0.00047 0.00047 2.06623 R24 2.30967 -0.00445 0.00000 -0.00238 -0.00238 2.30728 R25 2.66173 0.00018 0.00000 0.00004 0.00065 2.66238 A1 2.05606 0.00000 0.00000 0.00634 0.00513 2.06119 A2 2.10553 0.00056 0.00000 0.00027 0.00085 2.10638 A3 2.10975 -0.00062 0.00000 -0.00712 -0.00646 2.10329 A4 2.07791 -0.00173 0.00000 0.01720 0.01546 2.09337 A5 2.09835 0.00094 0.00000 -0.00340 -0.00321 2.09514 A6 1.66940 0.00029 0.00000 0.00926 0.01005 1.67945 A7 2.04375 0.00050 0.00000 -0.01172 -0.01010 2.03365 A8 1.68164 0.00026 0.00000 -0.02302 -0.02452 1.65713 A9 1.69393 0.00020 0.00000 0.00792 0.00835 1.70229 A10 1.97177 -0.00033 0.00000 0.01670 0.00973 1.98149 A11 1.87707 -0.00113 0.00000 -0.00077 0.00064 1.87770 A12 1.94173 -0.00153 0.00000 -0.01957 -0.01695 1.92478 A13 1.89654 0.00119 0.00000 0.00434 0.00669 1.90324 A14 1.91052 0.00188 0.00000 0.00322 0.00505 1.91557 A15 1.86215 -0.00007 0.00000 -0.00466 -0.00578 1.85638 A16 1.97284 0.00063 0.00000 0.01541 0.00809 1.98093 A17 1.89554 0.00223 0.00000 0.00485 0.00691 1.90245 A18 1.90482 0.00072 0.00000 0.00778 0.01018 1.91500 A19 1.90697 -0.00221 0.00000 -0.02698 -0.02442 1.88255 A20 1.92608 -0.00133 0.00000 -0.00418 -0.00254 1.92354 A21 1.85354 -0.00003 0.00000 0.00245 0.00117 1.85471 A22 2.12549 -0.00058 0.00000 -0.02076 -0.02363 2.10186 A23 2.02958 -0.00021 0.00000 -0.00369 -0.00210 2.02748 A24 1.61885 -0.00013 0.00000 0.02997 0.02917 1.64802 A25 2.07594 0.00051 0.00000 0.00946 0.00971 2.08566 A26 1.66431 0.00038 0.00000 0.02385 0.02465 1.68896 A27 1.73255 0.00052 0.00000 -0.01195 -0.01170 1.72085 A28 2.06745 0.00117 0.00000 -0.00096 -0.00289 2.06456 A29 2.10469 -0.00075 0.00000 -0.00425 -0.00327 2.10142 A30 2.09797 -0.00046 0.00000 0.00500 0.00596 2.10393 A31 2.35736 -0.00027 0.00000 -0.00328 -0.00300 2.35436 A32 1.89412 0.00213 0.00000 0.00653 0.00587 1.89999 A33 2.03153 -0.00186 0.00000 -0.00299 -0.00271 2.02882 A34 1.71219 0.00032 0.00000 0.02526 0.02663 1.73882 A35 1.90374 0.00021 0.00000 -0.01958 -0.02167 1.88207 A36 1.54288 -0.00017 0.00000 -0.00561 -0.00488 1.53800 A37 1.87436 -0.00145 0.00000 -0.00409 -0.00382 1.87054 A38 2.11329 0.00082 0.00000 -0.00554 -0.00535 2.10795 A39 2.18966 0.00055 0.00000 0.01035 0.01000 2.19966 A40 1.84400 0.00058 0.00000 0.03010 0.02807 1.87207 A41 1.81392 0.00049 0.00000 -0.05149 -0.05027 1.76366 A42 1.54566 -0.00043 0.00000 0.00923 0.00955 1.55521 A43 1.86814 -0.00126 0.00000 -0.00150 -0.00093 1.86721 A44 2.18936 0.00076 0.00000 0.00645 0.00578 2.19514 A45 2.10015 0.00027 0.00000 -0.00051 -0.00042 2.09973 A46 2.35100 0.00033 0.00000 0.00015 0.00061 2.35161 A47 1.89619 0.00196 0.00000 0.00538 0.00446 1.90066 A48 2.03598 -0.00230 0.00000 -0.00552 -0.00506 2.03092 A49 1.89084 -0.00135 0.00000 -0.00470 -0.00458 1.88626 D1 0.58659 0.00104 0.00000 -0.00441 -0.00558 0.58100 D2 -2.94000 0.00030 0.00000 -0.00083 -0.00139 -2.94139 D3 -1.16735 0.00092 0.00000 0.01344 0.01391 -1.15345 D4 -2.71836 0.00053 0.00000 -0.00854 -0.00945 -2.72780 D5 0.03824 -0.00021 0.00000 -0.00497 -0.00525 0.03299 D6 1.81089 0.00041 0.00000 0.00931 0.01005 1.82093 D7 0.05782 -0.00012 0.00000 -0.03715 -0.03712 0.02070 D8 3.02677 -0.00042 0.00000 -0.03800 -0.03783 2.98893 D9 -2.92001 0.00027 0.00000 -0.03374 -0.03398 -2.95399 D10 0.04894 -0.00003 0.00000 -0.03458 -0.03469 0.01425 D11 -0.74618 0.00033 0.00000 0.14543 0.14515 -0.60103 D12 1.34660 0.00085 0.00000 0.16047 0.15998 1.50658 D13 -2.90322 -0.00074 0.00000 0.14369 0.14431 -2.75891 D14 2.76852 0.00092 0.00000 0.14040 0.13985 2.90836 D15 -1.42188 0.00144 0.00000 0.15544 0.15467 -1.26721 D16 0.61148 -0.00014 0.00000 0.13866 0.13901 0.75049 D17 1.00067 0.00045 0.00000 0.14639 0.14547 1.14614 D18 3.09346 0.00097 0.00000 0.16144 0.16029 -3.02943 D19 -1.15636 -0.00062 0.00000 0.14466 0.14463 -1.01174 D20 -1.03102 0.00018 0.00000 0.06874 0.06868 -0.96234 D21 0.91739 -0.00121 0.00000 0.06940 0.06920 0.98659 D22 3.13720 -0.00064 0.00000 0.07383 0.07335 -3.07264 D23 -3.12778 0.00185 0.00000 0.05356 0.05552 -3.07227 D24 -1.17937 0.00046 0.00000 0.05422 0.05604 -1.12334 D25 1.04043 0.00103 0.00000 0.05865 0.06018 1.10062 D26 1.08895 0.00124 0.00000 0.06868 0.06920 1.15816 D27 3.03736 -0.00015 0.00000 0.06933 0.06972 3.10709 D28 -1.02602 0.00042 0.00000 0.07377 0.07387 -0.95215 D29 0.27838 -0.00018 0.00000 -0.21451 -0.21534 0.06303 D30 2.39764 -0.00099 0.00000 -0.23524 -0.23619 2.16145 D31 -1.87200 0.00057 0.00000 -0.22552 -0.22539 -2.09739 D32 -1.80319 0.00064 0.00000 -0.22690 -0.22695 -2.03014 D33 0.31606 -0.00017 0.00000 -0.24763 -0.24779 0.06827 D34 2.32962 0.00139 0.00000 -0.23791 -0.23699 2.09262 D35 2.45253 -0.00097 0.00000 -0.22553 -0.22661 2.22592 D36 -1.71139 -0.00179 0.00000 -0.24626 -0.24745 -1.95885 D37 0.30216 -0.00023 0.00000 -0.23655 -0.23665 0.06550 D38 0.32224 0.00158 0.00000 0.18676 0.18612 0.50836 D39 3.11858 0.00081 0.00000 0.14097 0.14122 -3.02338 D40 -1.38879 0.00130 0.00000 0.14239 0.14274 -1.24605 D41 -1.79056 -0.00012 0.00000 0.18943 0.18927 -1.60129 D42 1.00578 -0.00089 0.00000 0.14364 0.14437 1.15015 D43 2.78160 -0.00040 0.00000 0.14505 0.14590 2.92749 D44 2.46080 0.00198 0.00000 0.20473 0.20332 2.66412 D45 -1.02604 0.00121 0.00000 0.15894 0.15842 -0.86762 D46 0.74977 0.00170 0.00000 0.16035 0.15994 0.90971 D47 -0.52606 -0.00087 0.00000 -0.05343 -0.05236 -0.57842 D48 2.78748 -0.00055 0.00000 -0.05165 -0.05070 2.73678 D49 2.96962 0.00006 0.00000 -0.00376 -0.00344 2.96619 D50 -0.00001 0.00038 0.00000 -0.00198 -0.00178 -0.00179 D51 1.15985 -0.00089 0.00000 -0.00614 -0.00696 1.15289 D52 -1.80978 -0.00057 0.00000 -0.00436 -0.00531 -1.81509 D53 1.02517 0.00003 0.00000 0.06854 0.06695 1.09212 D54 2.98899 -0.00095 0.00000 0.05753 0.05543 3.04443 D55 -1.18332 -0.00074 0.00000 0.05338 0.05190 -1.13142 D56 -1.10909 0.00059 0.00000 0.08252 0.08272 -1.02637 D57 0.85473 -0.00039 0.00000 0.07152 0.07121 0.92594 D58 2.96560 -0.00017 0.00000 0.06737 0.06767 3.03327 D59 3.07068 -0.00014 0.00000 0.06936 0.06913 3.13980 D60 -1.24869 -0.00112 0.00000 0.05835 0.05761 -1.19107 D61 0.86219 -0.00090 0.00000 0.05420 0.05407 0.91626 D62 -1.15228 -0.00059 0.00000 -0.01847 -0.01971 -1.17198 D63 -3.12428 -0.00054 0.00000 -0.00614 -0.00567 -3.12995 D64 0.47143 -0.00045 0.00000 -0.01063 -0.01027 0.46116 D65 1.96810 -0.00001 0.00000 -0.00170 -0.00312 1.96497 D66 -0.00390 0.00005 0.00000 0.01063 0.01091 0.00701 D67 -2.69138 0.00013 0.00000 0.00614 0.00631 -2.68507 D68 -0.02456 0.00031 0.00000 0.01107 0.01068 -0.01389 D69 3.10030 0.00078 0.00000 0.02426 0.02375 3.12405 D70 0.11607 0.00007 0.00000 -0.09104 -0.09130 0.02477 D71 -1.80947 -0.00020 0.00000 -0.04548 -0.04624 -1.85571 D72 1.85505 0.00027 0.00000 -0.05333 -0.05429 1.80077 D73 1.95463 -0.00012 0.00000 -0.07232 -0.07183 1.88281 D74 0.02909 -0.00040 0.00000 -0.02677 -0.02677 0.00232 D75 -2.58957 0.00008 0.00000 -0.03461 -0.03481 -2.62438 D76 -1.66634 -0.00015 0.00000 -0.07311 -0.07231 -1.73864 D77 2.69131 -0.00043 0.00000 -0.02756 -0.02725 2.66406 D78 0.07265 0.00005 0.00000 -0.03541 -0.03529 0.03735 D79 1.15598 0.00003 0.00000 0.01925 0.02027 1.17625 D80 -1.99133 0.00016 0.00000 0.02313 0.02436 -1.96697 D81 3.10230 0.00040 0.00000 0.03024 0.02998 3.13228 D82 -0.04501 0.00053 0.00000 0.03412 0.03406 -0.01094 D83 -0.53017 0.00016 0.00000 0.04013 0.03974 -0.49044 D84 2.60570 0.00029 0.00000 0.04401 0.04382 2.64953 D85 0.04263 -0.00051 0.00000 -0.02759 -0.02730 0.01534 D86 -3.10350 -0.00040 0.00000 -0.02449 -0.02404 -3.12755 Item Value Threshold Converged? Maximum Force 0.013947 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.468572 0.001800 NO RMS Displacement 0.089079 0.001200 NO Predicted change in Energy=-2.317355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897908 -0.702187 -1.425447 2 6 0 -1.328958 -1.361638 -0.277514 3 6 0 -2.414244 -0.769522 0.558593 4 6 0 -2.387484 0.748995 0.600737 5 6 0 -1.333305 1.350854 -0.271099 6 6 0 -0.912498 0.693598 -1.426445 7 1 0 -0.411498 -1.256496 -2.242495 8 1 0 -1.156900 -2.444558 -0.165749 9 1 0 -3.398393 -1.107972 0.128175 10 1 0 -3.384836 1.142763 0.258458 11 1 0 -1.197156 2.442381 -0.186905 12 1 0 -0.448882 1.254945 -2.252042 13 1 0 -2.259081 1.096571 1.661198 14 1 0 -2.368270 -1.178780 1.602450 15 6 0 1.454226 -1.139479 0.203684 16 6 0 0.289869 -0.681503 1.007236 17 6 0 0.296519 0.725938 0.983882 18 6 0 1.466266 1.141882 0.160920 19 1 0 -0.123747 -1.309070 1.799971 20 1 0 -0.083141 1.380097 1.773481 21 8 0 1.909677 -2.227753 -0.110802 22 8 0 1.932815 2.214487 -0.189220 23 8 0 2.146097 -0.010250 -0.281047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392275 0.000000 3 C 2.498044 1.492488 0.000000 4 C 2.903478 2.519240 1.519338 0.000000 5 C 2.395217 2.712502 2.520479 1.494531 0.000000 6 C 1.395862 2.391124 2.887272 2.507613 1.394234 7 H 1.100645 2.171161 3.477676 4.001310 3.396233 8 H 2.165588 1.102185 2.216152 3.507224 3.800969 9 H 2.971670 2.124027 1.126213 2.166467 3.235712 10 H 3.524797 3.284193 2.165402 1.125575 2.128970 11 H 3.392911 3.807380 3.514740 2.214682 1.103204 12 H 2.171463 3.394083 3.982560 3.486045 2.171529 13 H 3.823049 3.265965 2.173044 1.123332 2.157660 14 H 3.399598 2.155893 1.122160 2.172583 3.313667 15 C 2.894447 2.833199 3.902293 4.299153 3.767957 16 C 2.707247 2.175722 2.742491 3.062643 2.898156 17 C 3.044842 2.931086 3.124981 2.711310 2.149842 18 C 3.392119 3.777977 4.343958 3.898613 2.840406 19 H 3.372084 2.402340 2.660546 3.286076 3.581558 20 H 3.902933 3.643589 3.395711 2.661505 2.396679 21 O 3.455166 3.356591 4.612030 5.275690 4.832086 22 O 4.248322 4.841036 5.325454 4.629977 3.379365 23 O 3.324814 3.728574 4.698744 4.680529 3.736167 6 7 8 9 10 6 C 0.000000 7 H 2.172511 0.000000 8 H 3.390739 2.505991 0.000000 9 H 3.441246 3.816239 2.626241 0.000000 10 H 3.025410 4.566394 4.244117 2.254544 0.000000 11 H 2.162344 4.303998 4.887151 4.189240 2.583273 12 H 1.100754 2.511737 4.305837 4.466365 3.864586 13 H 3.392524 4.918263 4.134264 2.916882 1.799204 14 H 3.846984 4.314928 2.489205 1.799904 2.868673 15 C 3.408647 3.078703 2.942396 4.853308 5.350528 16 C 3.042925 3.373913 2.564644 3.815481 4.170380 17 C 2.696747 3.852381 3.672346 4.212818 3.775229 18 C 2.894686 3.880028 4.455364 5.359834 4.852083 19 H 3.878475 4.053035 2.494152 3.682207 4.361473 20 H 3.376187 4.815340 4.420583 4.459642 3.640441 21 O 4.269646 3.297773 3.074723 5.430159 6.287178 22 O 3.455378 4.664704 5.590492 6.289774 5.443016 23 O 3.341009 3.455675 4.104746 5.666906 5.675537 11 12 13 14 15 11 H 0.000000 12 H 2.496940 0.000000 13 H 2.520790 4.314552 0.000000 14 H 4.205486 4.946128 2.278727 0.000000 15 C 4.473489 3.922458 4.573064 4.070574 0.000000 16 C 3.660037 3.862445 3.175903 2.768983 1.486999 17 C 2.558903 3.362540 2.669685 3.333419 2.329973 18 C 2.984308 3.082688 4.016354 4.708201 2.281793 19 H 4.378729 4.806110 3.219630 2.256961 2.250976 20 H 2.492507 4.044040 2.197205 3.434956 3.343055 21 O 5.609666 4.719841 5.618689 4.726141 1.220934 22 O 3.138257 3.293697 4.716544 5.763999 3.410647 23 O 4.147481 3.495634 4.939936 5.029169 1.410250 16 17 18 19 20 16 C 0.000000 17 C 1.407651 0.000000 18 C 2.329141 1.489491 0.000000 19 H 1.092404 2.232461 3.349895 0.000000 20 H 2.230798 1.093404 2.248946 2.689604 0.000000 21 O 2.502934 3.539054 3.409529 2.937660 4.531934 22 O 3.538014 2.503879 1.220962 4.538919 2.934703 23 O 2.357082 2.358592 1.408870 3.342119 3.335214 21 22 23 21 O 0.000000 22 O 4.442993 0.000000 23 O 2.236559 2.236824 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 -0.840241 0.677468 1.444865 2 6 0 -1.314699 1.345761 0.319385 3 6 0 -2.422140 0.753428 -0.486986 4 6 0 -2.384041 -0.764238 -0.547207 5 6 0 -1.296473 -1.366428 0.282364 6 6 0 -0.843066 -0.718317 1.430521 7 1 0 -0.331639 1.226957 2.251591 8 1 0 -1.155549 2.431318 0.214270 9 1 0 -3.394261 1.078454 -0.020406 10 1 0 -3.366134 -1.170498 -0.176578 11 1 0 -1.154032 -2.455722 0.181338 12 1 0 -0.347590 -1.284667 2.233895 13 1 0 -2.288011 -1.098932 -1.615212 14 1 0 -2.414297 1.174586 -1.527086 15 6 0 1.452738 1.153353 -0.256196 16 6 0 0.266226 0.694093 -1.025893 17 6 0 0.285469 -0.713408 -1.018730 18 6 0 1.485353 -1.128148 -0.239722 19 1 0 -0.178744 1.326732 -1.797331 20 1 0 -0.114695 -1.362104 -1.802691 21 8 0 1.909225 2.242038 0.055356 22 8 0 1.972265 -2.200424 0.082594 23 8 0 2.169785 0.024948 0.192526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577379 0.8577408 0.6506734 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5825654521 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.012072 0.001348 0.006341 Ang= 1.57 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) = -0.512988109020E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626793 -0.001247541 0.000245484 2 6 -0.000303039 0.000212162 0.001873068 3 6 0.001427034 -0.002565977 -0.000954507 4 6 0.001396945 0.002751524 -0.001770861 5 6 -0.001668131 -0.000055929 0.000821422 6 6 -0.000560577 0.001788863 0.000813165 7 1 -0.000074137 0.000140100 -0.000146123 8 1 -0.000584302 -0.000037556 -0.000136500 9 1 0.000269856 -0.000460499 -0.000319324 10 1 0.000200015 0.000464945 -0.000536077 11 1 -0.000064477 -0.000507340 0.000596184 12 1 -0.000093668 -0.000045449 -0.000052575 13 1 0.000193505 0.000579316 -0.000633948 14 1 0.000445047 -0.000559731 -0.000015959 15 6 0.000330681 0.000247847 -0.001219633 16 6 -0.001022137 -0.001403024 0.000781534 17 6 0.000044979 0.000762680 0.001008293 18 6 0.000472266 0.000180853 -0.000675605 19 1 0.000061954 -0.000258415 0.000173024 20 1 -0.000216795 0.000419789 -0.000290543 21 8 0.000210194 0.000936166 0.000715278 22 8 0.000035004 -0.001246298 0.000603624 23 8 0.000126577 -0.000096484 -0.000879421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751524 RMS 0.000858792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003237444 RMS 0.000523904 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07882 0.00129 0.00442 0.00784 0.01164 Eigenvalues --- 0.01293 0.01540 0.01950 0.02030 0.02317 Eigenvalues --- 0.02711 0.02861 0.03234 0.03581 0.03739 Eigenvalues --- 0.04063 0.04572 0.05065 0.05165 0.05469 Eigenvalues --- 0.06729 0.07186 0.07338 0.07468 0.08187 Eigenvalues --- 0.08504 0.08678 0.09299 0.09602 0.10964 Eigenvalues --- 0.11457 0.12916 0.13120 0.15160 0.15529 Eigenvalues --- 0.15772 0.20603 0.22270 0.24999 0.25072 Eigenvalues --- 0.27759 0.29866 0.31176 0.31203 0.31401 Eigenvalues --- 0.31446 0.31611 0.32639 0.33388 0.33400 Eigenvalues --- 0.33802 0.33852 0.33882 0.33920 0.35657 Eigenvalues --- 0.36057 0.43445 0.46777 0.51079 0.55375 Eigenvalues --- 0.63617 0.94923 1.01390 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 R20 1 0.56573 0.54788 -0.14716 0.14702 -0.14167 D84 D67 D47 D83 D38 1 0.12748 -0.12668 0.12299 0.11962 -0.11906 RFO step: Lambda0=1.644039767D-07 Lambda=-4.07743424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01882594 RMS(Int)= 0.00022905 Iteration 2 RMS(Cart)= 0.00028458 RMS(Int)= 0.00006024 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63102 -0.00018 0.00000 0.00195 0.00198 2.63300 R2 2.63780 0.00138 0.00000 0.00291 0.00288 2.64068 R3 2.07992 0.00001 0.00000 -0.00008 -0.00008 2.07984 R4 2.82039 -0.00249 0.00000 -0.00614 -0.00609 2.81431 R5 2.08283 -0.00007 0.00000 0.00045 0.00045 2.08328 R6 4.11152 -0.00016 0.00000 -0.02996 -0.03001 4.08151 R7 2.87113 0.00324 0.00000 0.00909 0.00918 2.88031 R8 2.12823 0.00002 0.00000 -0.00025 -0.00025 2.12799 R9 2.12058 0.00021 0.00000 0.00098 0.00098 2.12156 R10 2.82426 -0.00309 0.00000 -0.01059 -0.01058 2.81367 R11 2.12703 0.00015 0.00000 0.00134 0.00134 2.12837 R12 2.12279 -0.00040 0.00000 -0.00163 -0.00163 2.12116 R13 2.63472 -0.00099 0.00000 -0.00303 -0.00309 2.63163 R14 2.08475 -0.00046 0.00000 -0.00163 -0.00163 2.08312 R15 4.06261 0.00039 0.00000 0.03070 0.03072 4.09333 R16 2.08012 -0.00002 0.00000 -0.00008 -0.00008 2.08005 R17 2.81002 0.00075 0.00000 0.00461 0.00460 2.81462 R18 2.30723 -0.00094 0.00000 -0.00089 -0.00089 2.30634 R19 2.66499 -0.00035 0.00000 -0.00231 -0.00229 2.66270 R20 2.66007 0.00098 0.00000 0.00182 0.00174 2.66182 R21 2.06434 0.00025 0.00000 0.00136 0.00136 2.06571 R22 2.81473 0.00064 0.00000 -0.00089 -0.00089 2.81384 R23 2.06623 0.00012 0.00000 -0.00114 -0.00114 2.06509 R24 2.30728 -0.00125 0.00000 -0.00092 -0.00092 2.30636 R25 2.66238 -0.00022 0.00000 0.00004 0.00006 2.66244 A1 2.06119 0.00014 0.00000 0.00178 0.00178 2.06298 A2 2.10638 0.00011 0.00000 0.00065 0.00064 2.10702 A3 2.10329 -0.00026 0.00000 -0.00259 -0.00258 2.10071 A4 2.09337 -0.00057 0.00000 -0.00288 -0.00299 2.09039 A5 2.09514 0.00028 0.00000 -0.00092 -0.00109 2.09406 A6 1.67945 0.00017 0.00000 0.01206 0.01213 1.69159 A7 2.03365 0.00017 0.00000 -0.00369 -0.00365 2.03000 A8 1.65713 0.00000 0.00000 0.00018 0.00009 1.65722 A9 1.70229 0.00013 0.00000 0.00776 0.00777 1.71006 A10 1.98149 -0.00001 0.00000 0.00022 0.00001 1.98150 A11 1.87770 -0.00040 0.00000 -0.00433 -0.00430 1.87340 A12 1.92478 -0.00042 0.00000 -0.00309 -0.00300 1.92179 A13 1.90324 0.00027 0.00000 0.00095 0.00102 1.90425 A14 1.91557 0.00049 0.00000 0.00494 0.00499 1.92056 A15 1.85638 0.00007 0.00000 0.00124 0.00119 1.85756 A16 1.98093 0.00028 0.00000 0.00169 0.00144 1.98238 A17 1.90245 0.00048 0.00000 0.00221 0.00224 1.90469 A18 1.91500 0.00022 0.00000 0.00462 0.00473 1.91973 A19 1.88255 -0.00055 0.00000 -0.00597 -0.00587 1.87668 A20 1.92354 -0.00054 0.00000 -0.00486 -0.00482 1.91872 A21 1.85471 0.00009 0.00000 0.00226 0.00220 1.85690 A22 2.10186 -0.00031 0.00000 -0.00547 -0.00559 2.09627 A23 2.02748 0.00005 0.00000 0.00134 0.00143 2.02891 A24 1.64802 -0.00005 0.00000 0.00286 0.00282 1.65084 A25 2.08566 0.00023 0.00000 0.00827 0.00826 2.09391 A26 1.68896 0.00007 0.00000 -0.00243 -0.00237 1.68659 A27 1.72085 0.00006 0.00000 -0.01139 -0.01139 1.70946 A28 2.06456 0.00023 0.00000 -0.00086 -0.00095 2.06361 A29 2.10142 -0.00020 0.00000 -0.00085 -0.00081 2.10061 A30 2.10393 -0.00003 0.00000 0.00249 0.00254 2.10647 A31 2.35436 -0.00005 0.00000 -0.00188 -0.00185 2.35251 A32 1.89999 0.00061 0.00000 0.00310 0.00297 1.90296 A33 2.02882 -0.00055 0.00000 -0.00117 -0.00115 2.02767 A34 1.73882 0.00017 0.00000 0.00120 0.00126 1.74007 A35 1.88207 0.00003 0.00000 -0.00140 -0.00149 1.88058 A36 1.53800 0.00000 0.00000 0.01104 0.01106 1.54906 A37 1.87054 -0.00046 0.00000 -0.00342 -0.00341 1.86713 A38 2.10795 0.00023 0.00000 -0.00311 -0.00312 2.10482 A39 2.19966 0.00016 0.00000 0.00084 0.00077 2.20043 A40 1.87207 0.00014 0.00000 0.00234 0.00228 1.87436 A41 1.76366 0.00015 0.00000 -0.01267 -0.01261 1.75105 A42 1.55521 -0.00019 0.00000 -0.01288 -0.01282 1.54239 A43 1.86721 -0.00041 0.00000 0.00037 0.00034 1.86754 A44 2.19514 0.00021 0.00000 0.00698 0.00687 2.20201 A45 2.09973 0.00019 0.00000 0.00489 0.00471 2.10444 A46 2.35161 0.00007 0.00000 0.00061 0.00065 2.35225 A47 1.90066 0.00059 0.00000 0.00258 0.00248 1.90314 A48 2.03092 -0.00067 0.00000 -0.00320 -0.00317 2.02775 A49 1.88626 -0.00032 0.00000 -0.00221 -0.00232 1.88394 D1 0.58100 0.00023 0.00000 0.01017 0.01010 0.59111 D2 -2.94139 -0.00009 0.00000 -0.01306 -0.01309 -2.95449 D3 -1.15345 0.00024 0.00000 0.00330 0.00333 -1.15011 D4 -2.72780 0.00013 0.00000 0.00889 0.00883 -2.71897 D5 0.03299 -0.00019 0.00000 -0.01434 -0.01437 0.01862 D6 1.82093 0.00014 0.00000 0.00202 0.00206 1.82299 D7 0.02070 -0.00014 0.00000 -0.01787 -0.01788 0.00281 D8 2.98893 -0.00014 0.00000 -0.01252 -0.01254 2.97640 D9 -2.95399 -0.00008 0.00000 -0.01692 -0.01694 -2.97093 D10 0.01425 -0.00008 0.00000 -0.01157 -0.01159 0.00266 D11 -0.60103 0.00004 0.00000 0.02100 0.02099 -0.58005 D12 1.50658 0.00009 0.00000 0.01931 0.01929 1.52587 D13 -2.75891 -0.00027 0.00000 0.01672 0.01673 -2.74217 D14 2.90836 0.00032 0.00000 0.04285 0.04282 2.95118 D15 -1.26721 0.00037 0.00000 0.04117 0.04112 -1.22609 D16 0.75049 0.00001 0.00000 0.03858 0.03856 0.78905 D17 1.14614 0.00013 0.00000 0.03466 0.03465 1.18079 D18 -3.02943 0.00019 0.00000 0.03297 0.03295 -2.99648 D19 -1.01174 -0.00018 0.00000 0.03038 0.03039 -0.98134 D20 -0.96234 0.00003 0.00000 0.00913 0.00916 -0.95318 D21 0.98659 -0.00040 0.00000 0.00544 0.00548 0.99207 D22 -3.07264 -0.00022 0.00000 0.01025 0.01023 -3.06241 D23 -3.07227 0.00058 0.00000 0.01003 0.01013 -3.06213 D24 -1.12334 0.00016 0.00000 0.00634 0.00645 -1.11688 D25 1.10062 0.00033 0.00000 0.01115 0.01121 1.11182 D26 1.15816 0.00038 0.00000 0.01247 0.01254 1.17070 D27 3.10709 -0.00004 0.00000 0.00878 0.00886 3.11595 D28 -0.95215 0.00014 0.00000 0.01359 0.01361 -0.93853 D29 0.06303 -0.00013 0.00000 -0.03857 -0.03862 0.02442 D30 2.16145 -0.00030 0.00000 -0.04350 -0.04356 2.11789 D31 -2.09739 0.00020 0.00000 -0.03695 -0.03697 -2.13436 D32 -2.03014 0.00020 0.00000 -0.03388 -0.03388 -2.06402 D33 0.06827 0.00003 0.00000 -0.03880 -0.03882 0.02945 D34 2.09262 0.00053 0.00000 -0.03226 -0.03223 2.06039 D35 2.22592 -0.00031 0.00000 -0.03867 -0.03871 2.18721 D36 -1.95885 -0.00049 0.00000 -0.04360 -0.04365 -2.00250 D37 0.06550 0.00002 0.00000 -0.03705 -0.03706 0.02844 D38 0.50836 0.00034 0.00000 0.03457 0.03453 0.54289 D39 -3.02338 0.00030 0.00000 0.04783 0.04779 -2.97559 D40 -1.24605 0.00035 0.00000 0.03670 0.03665 -1.20940 D41 -1.60129 -0.00005 0.00000 0.03488 0.03489 -1.56640 D42 1.15015 -0.00010 0.00000 0.04814 0.04815 1.19830 D43 2.92749 -0.00005 0.00000 0.03701 0.03701 2.96450 D44 2.66412 0.00043 0.00000 0.03814 0.03810 2.70222 D45 -0.86762 0.00039 0.00000 0.05140 0.05135 -0.81627 D46 0.90971 0.00044 0.00000 0.04027 0.04021 0.94993 D47 -0.57842 -0.00016 0.00000 -0.00450 -0.00447 -0.58290 D48 2.73678 -0.00014 0.00000 -0.00951 -0.00949 2.72729 D49 2.96619 -0.00008 0.00000 -0.01653 -0.01656 2.94962 D50 -0.00179 -0.00006 0.00000 -0.02155 -0.02159 -0.02338 D51 1.15289 -0.00025 0.00000 -0.00379 -0.00379 1.14910 D52 -1.81509 -0.00023 0.00000 -0.00881 -0.00881 -1.82390 D53 1.09212 -0.00014 0.00000 0.00550 0.00534 1.09746 D54 3.04443 -0.00048 0.00000 0.00145 0.00128 3.04571 D55 -1.13142 -0.00032 0.00000 0.00241 0.00235 -1.12908 D56 -1.02637 0.00018 0.00000 0.01094 0.01091 -1.01546 D57 0.92594 -0.00017 0.00000 0.00689 0.00685 0.93279 D58 3.03327 0.00000 0.00000 0.00785 0.00792 3.04119 D59 3.13980 -0.00009 0.00000 0.00559 0.00552 -3.13786 D60 -1.19107 -0.00044 0.00000 0.00154 0.00145 -1.18962 D61 0.91626 -0.00027 0.00000 0.00250 0.00252 0.91879 D62 -1.17198 -0.00036 0.00000 -0.03279 -0.03284 -1.20482 D63 -3.12995 -0.00032 0.00000 -0.03068 -0.03066 3.12257 D64 0.46116 -0.00020 0.00000 -0.01966 -0.01966 0.44150 D65 1.96497 -0.00012 0.00000 -0.01793 -0.01801 1.94696 D66 0.00701 -0.00008 0.00000 -0.01583 -0.01583 -0.00882 D67 -2.68507 0.00004 0.00000 -0.00480 -0.00483 -2.68990 D68 -0.01389 0.00017 0.00000 0.02461 0.02459 0.01070 D69 3.12405 0.00036 0.00000 0.03634 0.03631 -3.12283 D70 0.02477 0.00001 0.00000 -0.01135 -0.01136 0.01341 D71 -1.85571 -0.00005 0.00000 0.00181 0.00176 -1.85395 D72 1.80077 -0.00003 0.00000 -0.02319 -0.02326 1.77751 D73 1.88281 0.00002 0.00000 -0.01204 -0.01201 1.87080 D74 0.00232 -0.00004 0.00000 0.00112 0.00111 0.00343 D75 -2.62438 -0.00002 0.00000 -0.02388 -0.02391 -2.64829 D76 -1.73864 -0.00009 0.00000 -0.02522 -0.02518 -1.76382 D77 2.66406 -0.00015 0.00000 -0.01206 -0.01206 2.65200 D78 0.03735 -0.00013 0.00000 -0.03706 -0.03707 0.00028 D79 1.17625 0.00015 0.00000 0.02560 0.02562 1.20187 D80 -1.96697 0.00007 0.00000 0.01645 0.01646 -1.95051 D81 3.13228 0.00022 0.00000 0.02311 0.02312 -3.12779 D82 -0.01094 0.00014 0.00000 0.01396 0.01396 0.00302 D83 -0.49044 0.00023 0.00000 0.04731 0.04731 -0.44312 D84 2.64953 0.00015 0.00000 0.03816 0.03816 2.68768 D85 0.01534 -0.00019 0.00000 -0.02391 -0.02389 -0.00855 D86 -3.12755 -0.00026 0.00000 -0.03117 -0.03113 3.12451 Item Value Threshold Converged? Maximum Force 0.003237 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.099126 0.001800 NO RMS Displacement 0.018828 0.001200 NO Predicted change in Energy=-2.160524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905187 -0.698158 -1.423051 2 6 0 -1.322737 -1.356909 -0.268471 3 6 0 -2.400763 -0.765252 0.571599 4 6 0 -2.395922 0.758891 0.583181 5 6 0 -1.335478 1.357710 -0.273436 6 6 0 -0.913600 0.699202 -1.425705 7 1 0 -0.431418 -1.253190 -2.246953 8 1 0 -1.163820 -2.442984 -0.165864 9 1 0 -3.384189 -1.127591 0.159722 10 1 0 -3.388654 1.134034 0.206003 11 1 0 -1.184929 2.445207 -0.174233 12 1 0 -0.448653 1.256716 -2.253095 13 1 0 -2.294701 1.134350 1.636140 14 1 0 -2.331892 -1.158169 1.621018 15 6 0 1.454111 -1.142420 0.190181 16 6 0 0.290789 -0.696059 1.006178 17 6 0 0.297122 0.712459 0.995518 18 6 0 1.461068 1.136392 0.169272 19 1 0 -0.108249 -1.331958 1.800737 20 1 0 -0.095326 1.365066 1.779288 21 8 0 1.924547 -2.226238 -0.115684 22 8 0 1.936922 2.211629 -0.157820 23 8 0 2.130127 -0.009426 -0.304505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393325 0.000000 3 C 2.493968 1.489268 0.000000 4 C 2.893138 2.520645 1.524195 0.000000 5 C 2.394443 2.714654 2.521088 1.488933 0.000000 6 C 1.397388 2.394614 2.888858 2.497291 1.392601 7 H 1.100605 2.172463 3.472843 3.989662 3.395422 8 H 2.166062 1.102425 2.211033 3.511574 3.806089 9 H 2.972378 2.117906 1.126082 2.171360 3.249856 10 H 3.489750 3.270771 2.171837 1.126283 2.120242 11 H 3.393899 3.805780 3.513057 2.209942 1.102341 12 H 2.172309 3.396143 3.984718 3.476226 2.171568 13 H 3.827203 3.283083 2.180134 1.122469 2.148600 14 H 3.393148 2.151294 1.122679 2.180900 3.303248 15 C 2.892434 2.822632 3.892016 4.311866 3.774573 16 C 2.707678 2.159843 2.727288 3.084514 2.915498 17 C 3.047107 2.916144 3.105144 2.724824 2.166097 18 C 3.391199 3.762677 4.323408 3.897461 2.840007 19 H 3.380772 2.399422 2.662246 3.329796 3.611454 20 H 3.894579 3.620636 3.363303 2.662867 2.398272 21 O 3.471546 3.365105 4.616833 5.297722 4.847405 22 O 4.259725 4.834469 5.311251 4.629586 3.383954 23 O 3.307360 3.706653 4.676301 4.675833 3.725646 6 7 8 9 10 6 C 0.000000 7 H 2.172276 0.000000 8 H 3.394575 2.506582 0.000000 9 H 3.457537 3.811393 2.601213 0.000000 10 H 2.996238 4.523392 4.228857 2.262103 0.000000 11 H 2.165256 4.306052 4.888244 4.208700 2.592327 12 H 1.100714 2.509972 4.307641 4.485975 3.834817 13 H 3.386988 4.924488 4.162142 2.912588 1.800563 14 H 3.839779 4.310688 2.491604 1.801014 2.893650 15 C 3.407157 3.083361 2.944791 4.838419 5.351156 16 C 3.051453 3.378586 2.557600 3.795810 4.186625 17 C 2.707092 3.861109 3.666057 4.199570 3.792889 18 C 2.893810 3.889698 4.451324 5.348105 4.849862 19 H 3.896682 4.061334 2.493216 3.669671 4.402881 20 H 3.374156 4.814441 4.407555 4.433165 3.657132 21 O 4.281289 3.322605 3.096370 5.428219 6.294841 22 O 3.467051 4.688121 5.592860 6.290107 5.445672 23 O 3.320168 3.446965 4.097744 5.645661 5.659069 11 12 13 14 15 11 H 0.000000 12 H 2.505250 0.000000 13 H 2.495475 4.306857 0.000000 14 H 4.186022 4.938321 2.292871 0.000000 15 C 4.468602 3.917392 4.618233 4.047390 0.000000 16 C 3.665879 3.870783 3.229862 2.733136 1.489432 17 C 2.562657 3.377260 2.702949 3.286672 2.329757 18 C 2.971917 3.086968 4.032060 4.664668 2.278919 19 H 4.396218 4.821894 3.300052 2.237653 2.251840 20 H 2.483986 4.049283 2.216071 3.375499 3.348657 21 O 5.612011 4.725629 5.671375 4.719553 1.220461 22 O 3.130620 3.315570 4.720747 5.722113 3.406444 23 O 4.126959 3.471343 4.965222 4.993682 1.409038 16 17 18 19 20 16 C 0.000000 17 C 1.408572 0.000000 18 C 2.329773 1.489017 0.000000 19 H 1.093125 2.234355 3.349207 0.000000 20 H 2.234954 1.092798 2.250957 2.697140 0.000000 21 O 2.503834 3.538251 3.406361 2.933371 4.535226 22 O 3.538262 2.503327 1.220476 4.536043 2.932421 23 O 2.360618 2.360314 1.408902 3.345364 3.344258 21 22 23 21 O 0.000000 22 O 4.438085 0.000000 23 O 2.234317 2.234263 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 -0.842424 0.685348 1.440817 2 6 0 -1.296096 1.354455 0.305991 3 6 0 -2.401304 0.771097 -0.504026 4 6 0 -2.398690 -0.752892 -0.528891 5 6 0 -1.311967 -1.360093 0.287970 6 6 0 -0.852444 -0.711974 1.431699 7 1 0 -0.341723 1.232786 2.253801 8 1 0 -1.139243 2.441227 0.207686 9 1 0 -3.370532 1.130780 -0.057612 10 1 0 -3.379231 -1.130354 -0.123212 11 1 0 -1.166008 -2.446832 0.174607 12 1 0 -0.361800 -1.277061 2.238865 13 1 0 -2.331847 -1.119321 -1.587758 14 1 0 -2.365748 1.173015 -1.551693 15 6 0 1.464299 1.141341 -0.243604 16 6 0 0.274790 0.703146 -1.025564 17 6 0 0.279752 -0.705416 -1.027251 18 6 0 1.469157 -1.137573 -0.242568 19 1 0 -0.148828 1.346270 -1.801362 20 1 0 -0.138497 -1.350850 -1.803582 21 8 0 1.945646 2.222031 0.056294 22 8 0 1.953980 -2.216045 0.059766 23 8 0 2.154501 0.003477 0.219292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577371 0.8582465 0.6511255 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6415229791 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000270 0.000630 0.004742 Ang= -0.55 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) = -0.514872614527E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001855 -0.000179441 0.000063028 2 6 0.000482801 -0.000228089 -0.000875301 3 6 -0.000632312 0.000888658 0.000688545 4 6 -0.000892048 -0.000956262 0.000600981 5 6 0.000895561 0.000389559 -0.000549770 6 6 -0.000003565 -0.000000176 -0.000156252 7 1 0.000048760 0.000058778 -0.000000302 8 1 0.000019911 0.000001442 -0.000029604 9 1 -0.000189292 0.000135647 0.000084410 10 1 0.000071526 -0.000245560 -0.000008767 11 1 -0.000069249 0.000092554 -0.000099004 12 1 0.000037669 -0.000094899 0.000018917 13 1 -0.000244500 -0.000180780 0.000187886 14 1 -0.000005687 0.000332844 -0.000125844 15 6 0.000010851 0.000161870 0.000037893 16 6 0.000445805 0.000337175 0.000124094 17 6 -0.000038520 -0.000513769 -0.000002159 18 6 -0.000008762 0.000041359 0.000053220 19 1 0.000082605 -0.000000310 -0.000143404 20 1 0.000143709 0.000078463 0.000047657 21 8 -0.000009811 -0.000293844 -0.000019459 22 8 0.000044952 0.000283556 -0.000038354 23 8 -0.000192260 -0.000108776 0.000141588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956262 RMS 0.000328521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311078 RMS 0.000182465 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07796 0.00117 0.00467 0.00667 0.01108 Eigenvalues --- 0.01229 0.01557 0.01929 0.02023 0.02315 Eigenvalues --- 0.02696 0.02801 0.03253 0.03518 0.03726 Eigenvalues --- 0.04046 0.04566 0.05056 0.05131 0.05458 Eigenvalues --- 0.06694 0.07129 0.07354 0.07384 0.08196 Eigenvalues --- 0.08465 0.08688 0.09375 0.09563 0.10979 Eigenvalues --- 0.11433 0.12853 0.13057 0.15125 0.15465 Eigenvalues --- 0.15773 0.20596 0.22260 0.24992 0.25071 Eigenvalues --- 0.27818 0.29879 0.31182 0.31203 0.31403 Eigenvalues --- 0.31459 0.31611 0.32664 0.33383 0.33401 Eigenvalues --- 0.33803 0.33854 0.33887 0.33922 0.35843 Eigenvalues --- 0.36865 0.43439 0.46664 0.51802 0.55405 Eigenvalues --- 0.63784 0.94925 1.01508 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D75 R20 1 0.57203 0.54383 0.14704 -0.14438 -0.14285 D67 D84 D83 D47 D1 1 -0.12723 0.12519 0.12356 0.12043 -0.11941 RFO step: Lambda0=7.325328219D-07 Lambda=-3.77059068D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01104821 RMS(Int)= 0.00007312 Iteration 2 RMS(Cart)= 0.00008869 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 -0.00013 0.00000 -0.00009 -0.00008 2.63292 R2 2.64068 -0.00007 0.00000 0.00004 0.00006 2.64074 R3 2.07984 -0.00001 0.00000 0.00026 0.00026 2.08010 R4 2.81431 0.00115 0.00000 0.00263 0.00263 2.81694 R5 2.08328 0.00000 0.00000 0.00006 0.00006 2.08335 R6 4.08151 0.00030 0.00000 0.00560 0.00560 4.08711 R7 2.88031 -0.00101 0.00000 -0.00232 -0.00233 2.87798 R8 2.12799 0.00009 0.00000 0.00026 0.00026 2.12824 R9 2.12156 -0.00023 0.00000 -0.00072 -0.00072 2.12084 R10 2.81367 0.00131 0.00000 0.00278 0.00277 2.81645 R11 2.12837 -0.00014 0.00000 -0.00063 -0.00063 2.12774 R12 2.12116 0.00009 0.00000 -0.00009 -0.00009 2.12107 R13 2.63163 0.00014 0.00000 0.00090 0.00090 2.63254 R14 2.08312 0.00007 0.00000 0.00004 0.00004 2.08317 R15 4.09333 0.00022 0.00000 -0.00880 -0.00881 4.08452 R16 2.08005 -0.00005 0.00000 -0.00022 -0.00022 2.07982 R17 2.81462 -0.00013 0.00000 -0.00032 -0.00033 2.81429 R18 2.30634 0.00026 0.00000 0.00030 0.00030 2.30664 R19 2.66270 -0.00004 0.00000 -0.00001 0.00000 2.66270 R20 2.66182 -0.00020 0.00000 -0.00012 -0.00014 2.66167 R21 2.06571 -0.00013 0.00000 -0.00059 -0.00059 2.06512 R22 2.81384 -0.00002 0.00000 0.00081 0.00080 2.81464 R23 2.06509 0.00003 0.00000 0.00044 0.00044 2.06553 R24 2.30636 0.00028 0.00000 0.00027 0.00027 2.30663 R25 2.66244 0.00009 0.00000 0.00022 0.00023 2.66267 A1 2.06298 -0.00001 0.00000 0.00006 0.00003 2.06301 A2 2.10702 0.00006 0.00000 0.00006 0.00007 2.10709 A3 2.10071 -0.00005 0.00000 -0.00034 -0.00033 2.10037 A4 2.09039 0.00006 0.00000 0.00257 0.00253 2.09292 A5 2.09406 -0.00005 0.00000 -0.00029 -0.00028 2.09377 A6 1.69159 -0.00008 0.00000 -0.00220 -0.00220 1.68939 A7 2.03000 -0.00001 0.00000 -0.00038 -0.00037 2.02963 A8 1.65722 0.00011 0.00000 -0.00303 -0.00304 1.65418 A9 1.71006 -0.00002 0.00000 0.00045 0.00045 1.71051 A10 1.98150 0.00005 0.00000 0.00065 0.00055 1.98205 A11 1.87340 0.00009 0.00000 0.00259 0.00262 1.87602 A12 1.92179 0.00017 0.00000 -0.00047 -0.00044 1.92135 A13 1.90425 -0.00011 0.00000 -0.00050 -0.00048 1.90378 A14 1.92056 -0.00021 0.00000 -0.00203 -0.00200 1.91856 A15 1.85756 0.00003 0.00000 -0.00017 -0.00019 1.85738 A16 1.98238 -0.00008 0.00000 -0.00033 -0.00043 1.98194 A17 1.90469 -0.00011 0.00000 -0.00116 -0.00112 1.90357 A18 1.91973 -0.00016 0.00000 -0.00062 -0.00060 1.91913 A19 1.87668 0.00012 0.00000 -0.00166 -0.00163 1.87505 A20 1.91872 0.00023 0.00000 0.00308 0.00312 1.92184 A21 1.85690 -0.00001 0.00000 0.00069 0.00068 1.85758 A22 2.09627 -0.00002 0.00000 -0.00366 -0.00370 2.09256 A23 2.02891 0.00000 0.00000 -0.00004 -0.00004 2.02887 A24 1.65084 0.00013 0.00000 0.00477 0.00475 1.65560 A25 2.09391 0.00000 0.00000 0.00018 0.00017 2.09408 A26 1.68659 -0.00010 0.00000 0.00308 0.00309 1.68969 A27 1.70946 0.00003 0.00000 0.00139 0.00140 1.71086 A28 2.06361 -0.00001 0.00000 -0.00031 -0.00033 2.06328 A29 2.10061 -0.00007 0.00000 -0.00042 -0.00041 2.10021 A30 2.10647 0.00008 0.00000 0.00046 0.00047 2.10694 A31 2.35251 -0.00010 0.00000 -0.00040 -0.00040 2.35211 A32 1.90296 -0.00011 0.00000 -0.00024 -0.00025 1.90271 A33 2.02767 0.00021 0.00000 0.00065 0.00065 2.02833 A34 1.74007 -0.00004 0.00000 0.00478 0.00480 1.74487 A35 1.88058 -0.00002 0.00000 -0.00321 -0.00324 1.87734 A36 1.54906 0.00001 0.00000 -0.00196 -0.00195 1.54712 A37 1.86713 0.00011 0.00000 0.00055 0.00056 1.86769 A38 2.10482 -0.00008 0.00000 -0.00126 -0.00126 2.10357 A39 2.20043 -0.00001 0.00000 0.00109 0.00108 2.20151 A40 1.87436 0.00000 0.00000 0.00357 0.00353 1.87788 A41 1.75105 -0.00003 0.00000 -0.00562 -0.00560 1.74545 A42 1.54239 0.00004 0.00000 0.00519 0.00519 1.54758 A43 1.86754 0.00006 0.00000 -0.00031 -0.00030 1.86724 A44 2.20201 0.00002 0.00000 -0.00027 -0.00029 2.20172 A45 2.10444 -0.00009 0.00000 -0.00145 -0.00144 2.10300 A46 2.35225 -0.00001 0.00000 -0.00031 -0.00030 2.35195 A47 1.90314 -0.00017 0.00000 -0.00029 -0.00030 1.90284 A48 2.02775 0.00018 0.00000 0.00061 0.00061 2.02836 A49 1.88394 0.00011 0.00000 0.00031 0.00031 1.88425 D1 0.59111 0.00002 0.00000 -0.00329 -0.00329 0.58781 D2 -2.95449 0.00001 0.00000 0.00194 0.00194 -2.95254 D3 -1.15011 -0.00008 0.00000 0.00103 0.00104 -1.14908 D4 -2.71897 0.00001 0.00000 -0.00485 -0.00486 -2.72383 D5 0.01862 0.00001 0.00000 0.00038 0.00038 0.01900 D6 1.82299 -0.00008 0.00000 -0.00054 -0.00053 1.82247 D7 0.00281 0.00001 0.00000 -0.00258 -0.00258 0.00023 D8 2.97640 0.00001 0.00000 -0.00429 -0.00428 2.97212 D9 -2.97093 0.00001 0.00000 -0.00107 -0.00106 -2.97199 D10 0.00266 0.00001 0.00000 -0.00277 -0.00276 -0.00010 D11 -0.58005 -0.00003 0.00000 0.01859 0.01860 -0.56145 D12 1.52587 -0.00008 0.00000 0.02016 0.02016 1.54603 D13 -2.74217 0.00009 0.00000 0.02114 0.02116 -2.72102 D14 2.95118 -0.00001 0.00000 0.01356 0.01356 2.96474 D15 -1.22609 -0.00006 0.00000 0.01513 0.01512 -1.21097 D16 0.78905 0.00011 0.00000 0.01611 0.01612 0.80517 D17 1.18079 -0.00004 0.00000 0.01471 0.01470 1.19549 D18 -2.99648 -0.00009 0.00000 0.01627 0.01626 -2.98022 D19 -0.98134 0.00008 0.00000 0.01726 0.01726 -0.96408 D20 -0.95318 0.00001 0.00000 0.00972 0.00972 -0.94346 D21 0.99207 0.00011 0.00000 0.01130 0.01129 1.00336 D22 -3.06241 0.00010 0.00000 0.01100 0.01100 -3.05141 D23 -3.06213 -0.00005 0.00000 0.00807 0.00809 -3.05404 D24 -1.11688 0.00004 0.00000 0.00965 0.00966 -1.10722 D25 1.11182 0.00003 0.00000 0.00935 0.00937 1.12119 D26 1.17070 -0.00007 0.00000 0.00900 0.00901 1.17970 D27 3.11595 0.00003 0.00000 0.01058 0.01057 3.12652 D28 -0.93853 0.00002 0.00000 0.01028 0.01028 -0.92825 D29 0.02442 -0.00003 0.00000 -0.02620 -0.02620 -0.00178 D30 2.11789 -0.00001 0.00000 -0.02934 -0.02934 2.08855 D31 -2.13436 -0.00016 0.00000 -0.02953 -0.02951 -2.16387 D32 -2.06402 -0.00009 0.00000 -0.02955 -0.02954 -2.09356 D33 0.02945 -0.00007 0.00000 -0.03268 -0.03268 -0.00323 D34 2.06039 -0.00022 0.00000 -0.03288 -0.03286 2.02754 D35 2.18721 0.00005 0.00000 -0.02790 -0.02791 2.15931 D36 -2.00250 0.00008 0.00000 -0.03104 -0.03105 -2.03355 D37 0.02844 -0.00008 0.00000 -0.03123 -0.03122 -0.00278 D38 0.54289 0.00002 0.00000 0.02153 0.02153 0.56442 D39 -2.97559 -0.00005 0.00000 0.01169 0.01170 -2.96389 D40 -1.20940 0.00005 0.00000 0.01573 0.01575 -1.19365 D41 -1.56640 0.00012 0.00000 0.02435 0.02435 -1.54205 D42 1.19830 0.00005 0.00000 0.01451 0.01452 1.21282 D43 2.96450 0.00015 0.00000 0.01855 0.01857 2.98307 D44 2.70222 -0.00006 0.00000 0.02284 0.02282 2.72504 D45 -0.81627 -0.00013 0.00000 0.01300 0.01300 -0.80327 D46 0.94993 -0.00003 0.00000 0.01704 0.01704 0.96697 D47 -0.58290 -0.00003 0.00000 -0.00632 -0.00630 -0.58920 D48 2.72729 -0.00002 0.00000 -0.00453 -0.00450 2.72279 D49 2.94962 0.00004 0.00000 0.00397 0.00398 2.95360 D50 -0.02338 0.00005 0.00000 0.00577 0.00578 -0.01760 D51 1.14910 0.00007 0.00000 0.00037 0.00036 1.14945 D52 -1.82390 0.00008 0.00000 0.00217 0.00216 -1.82175 D53 1.09746 -0.00001 0.00000 0.00902 0.00901 1.10647 D54 3.04571 0.00004 0.00000 0.00752 0.00750 3.05321 D55 -1.12908 -0.00005 0.00000 0.00663 0.00661 -1.12247 D56 -1.01546 0.00000 0.00000 0.01137 0.01138 -1.00408 D57 0.93279 0.00005 0.00000 0.00988 0.00988 0.94266 D58 3.04119 -0.00003 0.00000 0.00898 0.00898 3.05017 D59 -3.13786 0.00002 0.00000 0.01015 0.01016 -3.12771 D60 -1.18962 0.00007 0.00000 0.00866 0.00865 -1.18097 D61 0.91879 -0.00002 0.00000 0.00777 0.00776 0.92654 D62 -1.20482 0.00002 0.00000 0.00292 0.00290 -1.20192 D63 3.12257 0.00002 0.00000 0.00433 0.00434 3.12692 D64 0.44150 -0.00001 0.00000 0.00322 0.00323 0.44473 D65 1.94696 0.00001 0.00000 0.00228 0.00226 1.94922 D66 -0.00882 0.00001 0.00000 0.00370 0.00370 -0.00512 D67 -2.68990 -0.00002 0.00000 0.00259 0.00259 -2.68731 D68 0.01070 -0.00001 0.00000 -0.00204 -0.00205 0.00865 D69 -3.12283 -0.00001 0.00000 -0.00254 -0.00255 -3.12538 D70 0.01341 -0.00002 0.00000 -0.01302 -0.01302 0.00039 D71 -1.85395 0.00000 0.00000 -0.00804 -0.00804 -1.86200 D72 1.77751 0.00005 0.00000 -0.00341 -0.00342 1.77408 D73 1.87080 -0.00002 0.00000 -0.00872 -0.00871 1.86209 D74 0.00343 -0.00001 0.00000 -0.00373 -0.00373 -0.00030 D75 -2.64829 0.00004 0.00000 0.00089 0.00089 -2.64740 D76 -1.76382 -0.00001 0.00000 -0.00834 -0.00833 -1.77214 D77 2.65200 0.00000 0.00000 -0.00336 -0.00335 2.64865 D78 0.00028 0.00005 0.00000 0.00127 0.00127 0.00155 D79 1.20187 0.00000 0.00000 -0.00067 -0.00065 1.20122 D80 -1.95051 0.00000 0.00000 0.00108 0.00111 -1.94940 D81 -3.12779 0.00000 0.00000 0.00087 0.00086 -3.12693 D82 0.00302 0.00001 0.00000 0.00262 0.00261 0.00563 D83 -0.44312 -0.00001 0.00000 -0.00307 -0.00308 -0.44620 D84 2.68768 -0.00001 0.00000 -0.00132 -0.00133 2.68636 D85 -0.00855 0.00000 0.00000 -0.00029 -0.00029 -0.00884 D86 3.12451 0.00000 0.00000 0.00109 0.00110 3.12560 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.053114 0.001800 NO RMS Displacement 0.011048 0.001200 NO Predicted change in Energy=-1.879210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908960 -0.701167 -1.423323 2 6 0 -1.328387 -1.357895 -0.268325 3 6 0 -2.399084 -0.760373 0.579403 4 6 0 -2.399551 0.762586 0.575917 5 6 0 -1.327844 1.356628 -0.272522 6 6 0 -0.908881 0.696250 -1.425364 7 1 0 -0.438671 -1.258458 -2.247874 8 1 0 -1.174083 -2.444697 -0.166009 9 1 0 -3.387696 -1.129694 0.186193 10 1 0 -3.386948 1.129180 0.177896 11 1 0 -1.174355 2.443782 -0.173813 12 1 0 -0.438460 1.250847 -2.251462 13 1 0 -2.318003 1.148137 1.626882 14 1 0 -2.314367 -1.140414 1.631992 15 6 0 1.457521 -1.139669 0.181631 16 6 0 0.294342 -0.702333 1.002389 17 6 0 0.294204 0.706162 0.999352 18 6 0 1.457846 1.139602 0.176853 19 1 0 -0.099869 -1.345120 1.793379 20 1 0 -0.098926 1.352595 1.788202 21 8 0 1.929262 -2.220398 -0.133654 22 8 0 1.929716 2.218886 -0.143132 23 8 0 2.130364 -0.001134 -0.304591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393281 0.000000 3 C 2.496975 1.490660 0.000000 4 C 2.891607 2.521225 1.522963 0.000000 5 C 2.394644 2.714526 2.520918 1.490400 0.000000 6 C 1.397418 2.394627 2.891634 2.496321 1.393079 7 H 1.100742 2.172579 3.476321 3.987915 3.395780 8 H 2.165877 1.102459 2.212061 3.512675 3.805923 9 H 2.986353 2.121182 1.126217 2.170032 3.261167 10 H 3.471958 3.259191 2.169676 1.125951 2.120028 11 H 3.394468 3.805970 3.511966 2.211248 1.102364 12 H 2.171990 3.395635 3.987837 3.475391 2.172186 13 H 3.835241 3.294138 2.178577 1.122420 2.152120 14 H 3.391616 2.151897 1.122298 2.178063 3.291750 15 C 2.892817 2.830436 3.895573 4.318685 3.767759 16 C 2.707770 2.162805 2.727056 3.095953 2.914825 17 C 3.049184 2.915499 3.095300 2.727415 2.161436 18 C 3.398641 3.768126 4.318317 3.896268 2.830036 19 H 3.378827 2.400009 2.664968 3.348607 3.615980 20 H 3.897176 3.617683 3.349113 2.666574 2.399342 21 O 3.467970 3.372585 4.623278 5.304743 4.839745 22 O 4.268920 4.839863 5.304391 4.623894 3.372229 23 O 3.313472 3.715518 4.676943 4.677466 3.715339 6 7 8 9 10 6 C 0.000000 7 H 2.172213 0.000000 8 H 3.394385 2.506423 0.000000 9 H 3.475012 3.825966 2.598722 0.000000 10 H 2.983066 4.503056 4.217538 2.258889 0.000000 11 H 2.165808 4.306919 4.888485 4.218793 2.597584 12 H 1.100596 2.509308 4.306657 4.506343 3.822324 13 H 3.392054 4.933288 4.175101 2.899714 1.800711 14 H 3.833556 4.311094 2.496840 1.800691 2.901014 15 C 3.398954 3.084177 2.957920 4.845229 5.349445 16 C 3.049224 3.377987 2.560715 3.795553 4.193581 17 C 2.706798 3.865399 3.666311 4.193802 3.795340 18 C 2.892241 3.902149 4.460023 5.350614 4.844805 19 H 3.896408 4.056356 2.490423 3.665960 4.420048 20 H 3.378435 4.819018 4.403899 4.420882 3.667981 21 O 4.269708 3.316981 3.111609 5.437093 6.291170 22 O 3.467012 4.704373 5.602062 6.292560 5.436675 23 O 3.313531 3.457912 4.112126 5.653627 5.652533 11 12 13 14 15 11 H 0.000000 12 H 2.506245 0.000000 13 H 2.495822 4.311007 0.000000 14 H 4.172172 4.931366 2.288560 0.000000 15 C 4.460295 3.902467 4.645147 4.041125 0.000000 16 C 3.665864 3.865159 3.261683 2.719132 1.489259 17 C 2.559747 3.376576 2.722639 3.258023 2.330036 18 C 2.958435 3.083029 4.044712 4.641713 2.279276 19 H 4.402288 4.818135 3.341283 2.229787 2.250646 20 H 2.489325 4.055184 2.234307 3.338813 3.348877 21 O 5.602555 4.705397 5.699629 4.721468 1.220622 22 O 3.112359 3.315179 4.724677 5.696333 3.407100 23 O 4.112893 3.457834 4.983912 4.980356 1.409039 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329801 1.489443 0.000000 19 H 1.092814 2.234620 3.348653 0.000000 20 H 2.234925 1.093029 2.250634 2.697720 0.000000 21 O 2.503613 3.538625 3.407087 2.932054 4.535786 22 O 3.538388 2.503699 1.220617 4.535574 2.931877 23 O 2.360265 2.360512 1.409023 3.343907 3.343965 21 22 23 21 O 0.000000 22 O 4.439294 0.000000 23 O 2.234903 2.234909 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 -0.846068 0.698239 1.436910 2 6 0 -1.302809 1.357467 0.297595 3 6 0 -2.400785 0.761942 -0.515956 4 6 0 -2.401560 -0.761021 -0.515627 5 6 0 -1.302882 -1.357059 0.296122 6 6 0 -0.846311 -0.699179 1.436038 7 1 0 -0.348947 1.253708 2.246821 8 1 0 -1.151627 2.444448 0.192558 9 1 0 -3.375926 1.130647 -0.089901 10 1 0 -3.375534 -1.128239 -0.086335 11 1 0 -1.153000 -2.444037 0.190190 12 1 0 -0.349316 -1.255599 2.245176 13 1 0 -2.354485 -1.144392 -1.569494 14 1 0 -2.350383 1.144164 -1.569957 15 6 0 1.466858 1.139599 -0.243556 16 6 0 0.277375 0.704222 -1.026798 17 6 0 0.276944 -0.704276 -1.026689 18 6 0 1.466707 -1.139677 -0.243536 19 1 0 -0.142280 1.348743 -1.803152 20 1 0 -0.141917 -1.348977 -1.803624 21 8 0 1.948944 2.219567 0.058403 22 8 0 1.948476 -2.219727 0.058621 23 8 0 2.154905 -0.000091 0.218062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575449 0.8583280 0.6511292 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6290903721 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001974 -0.000158 0.000045 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) = -0.515040019922E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014955 0.000151877 0.000186485 2 6 0.000053765 0.000143053 -0.000036307 3 6 -0.000014961 -0.000075485 -0.000079405 4 6 -0.000055490 -0.000071860 0.000028482 5 6 0.000041650 0.000052602 0.000079741 6 6 0.000131459 -0.000322671 -0.000044827 7 1 -0.000058070 0.000063676 0.000056503 8 1 -0.000060831 0.000080162 -0.000000604 9 1 0.000086461 0.000017305 -0.000024625 10 1 -0.000129252 0.000043230 -0.000023713 11 1 0.000020162 0.000014528 -0.000026264 12 1 -0.000007839 -0.000008434 -0.000040875 13 1 0.000050149 -0.000017003 -0.000006546 14 1 0.000015329 -0.000063431 0.000078737 15 6 0.000021783 -0.000006592 -0.000010621 16 6 -0.000008306 -0.000057318 -0.000177962 17 6 0.000139910 0.000118476 -0.000094061 18 6 -0.000028960 0.000025587 -0.000064848 19 1 -0.000003436 -0.000061549 0.000041057 20 1 -0.000002898 -0.000046618 -0.000047250 21 8 -0.000039621 0.000107553 0.000052766 22 8 -0.000023801 -0.000109947 0.000069322 23 8 -0.000112248 0.000022858 0.000084816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322671 RMS 0.000080791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270532 RMS 0.000047886 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07739 0.00122 0.00470 0.00791 0.00871 Eigenvalues --- 0.01207 0.01554 0.01888 0.02012 0.02323 Eigenvalues --- 0.02693 0.02817 0.03287 0.03510 0.03720 Eigenvalues --- 0.03997 0.04378 0.04979 0.05095 0.05390 Eigenvalues --- 0.06616 0.07000 0.07249 0.07371 0.08041 Eigenvalues --- 0.08272 0.08683 0.09371 0.09519 0.10978 Eigenvalues --- 0.11436 0.12818 0.13047 0.15116 0.15261 Eigenvalues --- 0.15767 0.20593 0.22274 0.24980 0.25067 Eigenvalues --- 0.27825 0.29888 0.31187 0.31205 0.31404 Eigenvalues --- 0.31461 0.31616 0.32570 0.33379 0.33401 Eigenvalues --- 0.33804 0.33854 0.33888 0.33924 0.35776 Eigenvalues --- 0.37080 0.43429 0.46446 0.52197 0.55433 Eigenvalues --- 0.63956 0.94926 1.01611 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D75 D77 1 0.57008 0.55469 -0.14374 -0.14053 0.13998 D83 D47 R13 D84 D1 1 0.12603 0.12173 -0.12054 0.11943 -0.11874 RFO step: Lambda0=1.671180604D-07 Lambda=-1.72021371D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072557 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00018 0.00000 -0.00040 -0.00040 2.63252 R2 2.64074 -0.00027 0.00000 -0.00038 -0.00038 2.64036 R3 2.08010 -0.00010 0.00000 -0.00026 -0.00026 2.07984 R4 2.81694 -0.00012 0.00000 -0.00032 -0.00032 2.81662 R5 2.08335 -0.00009 0.00000 -0.00020 -0.00020 2.08314 R6 4.08711 -0.00008 0.00000 -0.00092 -0.00092 4.08619 R7 2.87798 0.00000 0.00000 0.00012 0.00012 2.87810 R8 2.12824 -0.00007 0.00000 -0.00019 -0.00019 2.12806 R9 2.12084 0.00010 0.00000 0.00029 0.00029 2.12112 R10 2.81645 0.00011 0.00000 0.00044 0.00044 2.81689 R11 2.12774 0.00014 0.00000 0.00041 0.00041 2.12814 R12 2.12107 -0.00001 0.00000 0.00002 0.00002 2.12108 R13 2.63254 0.00007 0.00000 -0.00010 -0.00010 2.63244 R14 2.08317 0.00001 0.00000 0.00003 0.00003 2.08320 R15 4.08452 -0.00007 0.00000 0.00182 0.00182 4.08634 R16 2.07982 0.00002 0.00000 0.00007 0.00007 2.07989 R17 2.81429 -0.00011 0.00000 -0.00014 -0.00014 2.81415 R18 2.30664 -0.00012 0.00000 -0.00013 -0.00013 2.30651 R19 2.66270 -0.00008 0.00000 -0.00016 -0.00016 2.66254 R20 2.66167 0.00002 0.00000 0.00000 0.00000 2.66167 R21 2.06512 0.00007 0.00000 0.00022 0.00022 2.06534 R22 2.81464 -0.00012 0.00000 -0.00047 -0.00047 2.81417 R23 2.06553 -0.00006 0.00000 -0.00022 -0.00022 2.06530 R24 2.30663 -0.00012 0.00000 -0.00012 -0.00012 2.30651 R25 2.66267 -0.00011 0.00000 -0.00016 -0.00016 2.66251 A1 2.06301 0.00011 0.00000 0.00028 0.00028 2.06329 A2 2.10709 -0.00003 0.00000 0.00008 0.00008 2.10717 A3 2.10037 -0.00007 0.00000 -0.00031 -0.00031 2.10007 A4 2.09292 0.00004 0.00000 0.00008 0.00008 2.09299 A5 2.09377 0.00001 0.00000 0.00009 0.00009 2.09386 A6 1.68939 -0.00005 0.00000 -0.00034 -0.00034 1.68904 A7 2.02963 -0.00005 0.00000 -0.00052 -0.00052 2.02911 A8 1.65418 0.00007 0.00000 0.00082 0.00082 1.65500 A9 1.71051 0.00000 0.00000 0.00046 0.00046 1.71098 A10 1.98205 -0.00002 0.00000 -0.00013 -0.00013 1.98192 A11 1.87602 -0.00002 0.00000 -0.00055 -0.00055 1.87547 A12 1.92135 -0.00002 0.00000 -0.00004 -0.00004 1.92131 A13 1.90378 0.00000 0.00000 0.00004 0.00004 1.90382 A14 1.91856 0.00004 0.00000 0.00040 0.00040 1.91896 A15 1.85738 0.00001 0.00000 0.00028 0.00028 1.85766 A16 1.98194 -0.00005 0.00000 0.00000 0.00000 1.98194 A17 1.90357 0.00001 0.00000 0.00022 0.00022 1.90379 A18 1.91913 0.00002 0.00000 -0.00025 -0.00025 1.91889 A19 1.87505 0.00003 0.00000 0.00044 0.00044 1.87549 A20 1.92184 0.00000 0.00000 -0.00045 -0.00045 1.92138 A21 1.85758 0.00000 0.00000 0.00007 0.00007 1.85765 A22 2.09256 -0.00003 0.00000 0.00037 0.00037 2.09293 A23 2.02887 0.00002 0.00000 0.00023 0.00023 2.02911 A24 1.65560 0.00005 0.00000 -0.00053 -0.00053 1.65507 A25 2.09408 0.00002 0.00000 -0.00017 -0.00017 2.09391 A26 1.68969 -0.00005 0.00000 -0.00067 -0.00067 1.68902 A27 1.71086 -0.00001 0.00000 0.00010 0.00010 1.71097 A28 2.06328 -0.00004 0.00000 -0.00009 -0.00009 2.06319 A29 2.10021 0.00000 0.00000 -0.00008 -0.00008 2.10013 A30 2.10694 0.00005 0.00000 0.00029 0.00029 2.10723 A31 2.35211 -0.00001 0.00000 -0.00005 -0.00005 2.35206 A32 1.90271 0.00000 0.00000 -0.00002 -0.00002 1.90269 A33 2.02833 0.00001 0.00000 0.00007 0.00007 2.02840 A34 1.74487 0.00004 0.00000 0.00026 0.00026 1.74514 A35 1.87734 -0.00001 0.00000 0.00025 0.00025 1.87759 A36 1.54712 -0.00001 0.00000 0.00000 0.00000 1.54712 A37 1.86769 -0.00003 0.00000 -0.00021 -0.00021 1.86748 A38 2.10357 -0.00001 0.00000 -0.00024 -0.00024 2.10332 A39 2.20151 0.00003 0.00000 0.00020 0.00020 2.20171 A40 1.87788 -0.00003 0.00000 -0.00037 -0.00037 1.87752 A41 1.74545 0.00001 0.00000 -0.00014 -0.00014 1.74531 A42 1.54758 0.00001 0.00000 -0.00074 -0.00074 1.54684 A43 1.86724 0.00001 0.00000 0.00026 0.00026 1.86750 A44 2.20172 0.00000 0.00000 0.00013 0.00013 2.20185 A45 2.10300 -0.00001 0.00000 0.00027 0.00027 2.10327 A46 2.35195 0.00001 0.00000 0.00010 0.00010 2.35205 A47 1.90284 -0.00001 0.00000 -0.00016 -0.00016 1.90268 A48 2.02836 0.00001 0.00000 0.00005 0.00005 2.02842 A49 1.88425 0.00004 0.00000 0.00013 0.00013 1.88438 D1 0.58781 0.00002 0.00000 0.00029 0.00029 0.58810 D2 -2.95254 -0.00001 0.00000 -0.00084 -0.00084 -2.95339 D3 -1.14908 -0.00004 0.00000 -0.00048 -0.00048 -1.14956 D4 -2.72383 0.00004 0.00000 0.00059 0.00059 -2.72324 D5 0.01900 0.00001 0.00000 -0.00053 -0.00053 0.01846 D6 1.82247 -0.00002 0.00000 -0.00017 -0.00017 1.82229 D7 0.00023 0.00000 0.00000 -0.00033 -0.00033 -0.00009 D8 2.97212 0.00003 0.00000 0.00055 0.00055 2.97267 D9 -2.97199 -0.00002 0.00000 -0.00067 -0.00067 -2.97266 D10 -0.00010 0.00001 0.00000 0.00020 0.00020 0.00010 D11 -0.56145 0.00002 0.00000 -0.00085 -0.00085 -0.56230 D12 1.54603 0.00000 0.00000 -0.00127 -0.00127 1.54476 D13 -2.72102 -0.00001 0.00000 -0.00126 -0.00126 -2.72228 D14 2.96474 0.00004 0.00000 0.00010 0.00010 2.96485 D15 -1.21097 0.00002 0.00000 -0.00031 -0.00031 -1.21127 D16 0.80517 0.00001 0.00000 -0.00030 -0.00030 0.80487 D17 1.19549 0.00001 0.00000 -0.00075 -0.00075 1.19474 D18 -2.98022 -0.00001 0.00000 -0.00116 -0.00116 -2.98138 D19 -0.96408 -0.00002 0.00000 -0.00115 -0.00115 -0.96524 D20 -0.94346 0.00002 0.00000 0.00048 0.00048 -0.94298 D21 1.00336 0.00000 0.00000 0.00043 0.00043 1.00380 D22 -3.05141 0.00002 0.00000 0.00070 0.00070 -3.05071 D23 -3.05404 -0.00002 0.00000 0.00030 0.00030 -3.05374 D24 -1.10722 -0.00005 0.00000 0.00026 0.00026 -1.10697 D25 1.12119 -0.00002 0.00000 0.00053 0.00053 1.12172 D26 1.17970 0.00001 0.00000 0.00059 0.00059 1.18029 D27 3.12652 -0.00001 0.00000 0.00055 0.00055 3.12707 D28 -0.92825 0.00002 0.00000 0.00082 0.00082 -0.92743 D29 -0.00178 -0.00002 0.00000 0.00156 0.00156 -0.00023 D30 2.08855 0.00000 0.00000 0.00227 0.00227 2.09082 D31 -2.16387 0.00001 0.00000 0.00234 0.00234 -2.16153 D32 -2.09356 0.00002 0.00000 0.00231 0.00231 -2.09125 D33 -0.00323 0.00003 0.00000 0.00303 0.00303 -0.00020 D34 2.02754 0.00004 0.00000 0.00310 0.00310 2.03063 D35 2.15931 -0.00002 0.00000 0.00172 0.00172 2.16103 D36 -2.03355 0.00000 0.00000 0.00244 0.00244 -2.03111 D37 -0.00278 0.00001 0.00000 0.00251 0.00251 -0.00028 D38 0.56442 -0.00002 0.00000 -0.00179 -0.00179 0.56263 D39 -2.96389 -0.00001 0.00000 -0.00065 -0.00065 -2.96455 D40 -1.19365 0.00001 0.00000 -0.00076 -0.00076 -1.19441 D41 -1.54205 -0.00002 0.00000 -0.00237 -0.00237 -1.54442 D42 1.21282 -0.00001 0.00000 -0.00124 -0.00124 1.21159 D43 2.98307 0.00001 0.00000 -0.00135 -0.00135 2.98172 D44 2.72504 -0.00003 0.00000 -0.00246 -0.00246 2.72258 D45 -0.80327 -0.00002 0.00000 -0.00133 -0.00133 -0.80460 D46 0.96697 0.00000 0.00000 -0.00144 -0.00144 0.96553 D47 -0.58920 0.00002 0.00000 0.00117 0.00117 -0.58803 D48 2.72279 -0.00001 0.00000 0.00032 0.00032 2.72311 D49 2.95360 0.00001 0.00000 -0.00010 -0.00010 2.95350 D50 -0.01760 -0.00002 0.00000 -0.00095 -0.00095 -0.01855 D51 1.14945 0.00004 0.00000 0.00023 0.00023 1.14968 D52 -1.82175 0.00002 0.00000 -0.00061 -0.00061 -1.82236 D53 1.10647 -0.00002 0.00000 0.00031 0.00031 1.10678 D54 3.05321 0.00000 0.00000 0.00042 0.00042 3.05363 D55 -1.12247 -0.00001 0.00000 0.00054 0.00054 -1.12193 D56 -1.00408 0.00002 0.00000 0.00015 0.00015 -1.00393 D57 0.94266 0.00003 0.00000 0.00026 0.00026 0.94292 D58 3.05017 0.00002 0.00000 0.00038 0.00038 3.05055 D59 -3.12771 0.00001 0.00000 0.00046 0.00046 -3.12724 D60 -1.18097 0.00002 0.00000 0.00057 0.00057 -1.18040 D61 0.92654 0.00002 0.00000 0.00069 0.00069 0.92723 D62 -1.20192 -0.00002 0.00000 -0.00021 -0.00021 -1.20213 D63 3.12692 -0.00001 0.00000 -0.00052 -0.00052 3.12639 D64 0.44473 0.00000 0.00000 -0.00010 -0.00010 0.44463 D65 1.94922 -0.00001 0.00000 0.00002 0.00002 1.94924 D66 -0.00512 -0.00001 0.00000 -0.00030 -0.00030 -0.00542 D67 -2.68731 0.00000 0.00000 0.00012 0.00012 -2.68719 D68 0.00865 0.00000 0.00000 0.00033 0.00033 0.00898 D69 -3.12538 0.00000 0.00000 0.00051 0.00051 -3.12488 D70 0.00039 0.00000 0.00000 -0.00037 -0.00037 0.00002 D71 -1.86200 -0.00001 0.00000 -0.00016 -0.00016 -1.86216 D72 1.77408 -0.00002 0.00000 -0.00159 -0.00159 1.77249 D73 1.86209 0.00002 0.00000 -0.00005 -0.00005 1.86203 D74 -0.00030 0.00001 0.00000 0.00015 0.00015 -0.00015 D75 -2.64740 0.00001 0.00000 -0.00128 -0.00128 -2.64868 D76 -1.77214 0.00000 0.00000 -0.00067 -0.00067 -1.77281 D77 2.64865 -0.00001 0.00000 -0.00046 -0.00046 2.64819 D78 0.00155 -0.00002 0.00000 -0.00189 -0.00189 -0.00034 D79 1.20122 0.00003 0.00000 0.00179 0.00179 1.20301 D80 -1.94940 0.00000 0.00000 0.00042 0.00042 -1.94898 D81 -3.12693 0.00001 0.00000 0.00141 0.00141 -3.12552 D82 0.00563 -0.00001 0.00000 0.00004 0.00004 0.00568 D83 -0.44620 0.00002 0.00000 0.00269 0.00269 -0.44351 D84 2.68636 -0.00001 0.00000 0.00133 0.00133 2.68768 D85 -0.00884 0.00001 0.00000 -0.00023 -0.00023 -0.00907 D86 3.12560 -0.00001 0.00000 -0.00131 -0.00131 3.12429 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003415 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-7.765428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908704 -0.701342 -1.422648 2 6 0 -1.328353 -1.357712 -0.267784 3 6 0 -2.399470 -0.760399 0.579263 4 6 0 -2.399582 0.762624 0.576157 5 6 0 -1.328268 1.356716 -0.273153 6 6 0 -0.908599 0.695872 -1.425406 7 1 0 -0.438444 -1.258706 -2.246986 8 1 0 -1.174769 -2.444502 -0.165410 9 1 0 -3.387481 -1.129406 0.184533 10 1 0 -3.387616 1.129856 0.179703 11 1 0 -1.174683 2.443919 -0.174941 12 1 0 -0.438343 1.249979 -2.251974 13 1 0 -2.316240 1.147637 1.627187 14 1 0 -2.315784 -1.141198 1.631822 15 6 0 1.457530 -1.139372 0.181215 16 6 0 0.294436 -0.702309 1.002108 17 6 0 0.294546 0.706185 0.999344 18 6 0 1.457832 1.139872 0.176917 19 1 0 -0.099363 -1.345427 1.793197 20 1 0 -0.099375 1.352575 1.787671 21 8 0 1.929447 -2.219967 -0.134006 22 8 0 1.930378 2.219152 -0.141835 23 8 0 2.130073 -0.000745 -0.304954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.496702 1.490492 0.000000 4 C 2.891562 2.521030 1.523025 0.000000 5 C 2.394363 2.714433 2.521163 1.490632 0.000000 6 C 1.397217 2.394471 2.891733 2.496746 1.393027 7 H 1.100606 2.172321 3.475863 3.987728 3.395326 8 H 2.165651 1.102352 2.211478 3.512228 3.805841 9 H 2.985064 2.120548 1.126119 2.170044 3.260465 10 H 3.473590 3.260186 2.170057 1.126165 2.120721 11 H 3.394140 3.805869 3.512347 2.211624 1.102382 12 H 2.171791 3.395465 3.987925 3.475960 2.172347 13 H 3.834237 3.292964 2.178456 1.122428 2.151997 14 H 3.391627 2.151837 1.122449 2.178529 3.292976 15 C 2.891939 2.830267 3.895961 4.318666 3.767967 16 C 2.706841 2.162318 2.727508 3.095996 2.915311 17 C 3.048768 2.915319 3.095975 2.727746 2.162398 18 C 3.398407 3.768091 4.318760 3.896325 2.830536 19 H 3.378097 2.399627 2.665781 3.349040 3.616847 20 H 3.896119 3.616759 3.348933 2.665851 2.399415 21 O 3.467264 3.372631 4.623702 5.304778 4.839910 22 O 4.269679 4.840367 5.305214 4.624451 3.373399 23 O 3.312740 3.715300 4.677144 4.677271 3.715351 6 7 8 9 10 6 C 0.000000 7 H 2.171731 0.000000 8 H 3.394169 2.506241 0.000000 9 H 3.473960 3.824373 2.597698 0.000000 10 H 2.985004 4.504628 4.218037 2.259267 0.000000 11 H 2.165671 4.306374 4.888431 4.218335 2.598001 12 H 1.100632 2.508690 4.306421 4.505048 3.824356 13 H 3.391735 4.932122 4.173706 2.900643 1.800936 14 H 3.834272 4.310843 2.496109 1.800921 2.900890 15 C 3.398223 3.083037 2.958464 4.845022 5.350219 16 C 3.048775 3.376877 2.560644 3.795702 4.194125 17 C 2.706857 3.864807 3.666383 4.194119 3.796002 18 C 2.892157 3.901839 4.460438 5.350396 4.845459 19 H 3.896302 4.055315 2.490101 3.666904 4.420747 20 H 3.377865 4.817906 4.403271 4.420625 3.667110 21 O 4.268997 3.315964 3.112484 5.436958 6.292129 22 O 3.468102 4.705154 5.602871 6.292773 5.437924 23 O 3.312736 3.457056 4.112591 5.653042 5.653145 11 12 13 14 15 11 H 0.000000 12 H 2.506343 0.000000 13 H 2.496230 4.311016 0.000000 14 H 4.173676 4.932178 2.288840 0.000000 15 C 4.460423 3.901762 4.643553 4.042544 0.000000 16 C 3.666403 3.864899 3.260162 2.720737 1.489186 17 C 2.560723 3.376967 2.721263 3.259858 2.329795 18 C 2.958797 3.083361 4.043137 4.643297 2.279248 19 H 4.403298 4.818138 3.340281 2.231653 2.250524 20 H 2.489813 4.055140 2.232095 3.340010 3.348799 21 O 5.602601 4.704545 5.698106 4.722698 1.220555 22 O 3.113362 3.317050 4.723490 5.698044 3.406998 23 O 4.112748 3.457161 4.982133 4.981705 1.408953 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329820 1.489195 0.000000 19 H 1.092932 2.234834 3.348721 0.000000 20 H 2.234893 1.092911 2.250481 2.698009 0.000000 21 O 2.503458 3.538325 3.406994 2.931723 4.535639 22 O 3.538340 2.503459 1.220553 4.535464 2.931527 23 O 2.360120 2.360106 1.408941 3.343769 3.343799 21 22 23 21 O 0.000000 22 O 4.439126 0.000000 23 O 2.234820 2.234822 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 -0.846098 0.698635 1.436088 2 6 0 -1.303268 1.357053 0.296738 3 6 0 -2.401458 0.761168 -0.515954 4 6 0 -2.401409 -0.761857 -0.515605 5 6 0 -1.302904 -1.357381 0.297183 6 6 0 -0.845849 -0.698582 1.436310 7 1 0 -0.349185 1.254553 2.245635 8 1 0 -1.153152 2.444041 0.191371 9 1 0 -3.376063 1.129364 -0.088496 10 1 0 -3.375953 -1.129904 -0.087757 11 1 0 -1.152566 -2.444390 0.192038 12 1 0 -0.348825 -1.254138 2.246072 13 1 0 -2.352426 -1.144961 -1.569492 14 1 0 -2.352210 1.143879 -1.569993 15 6 0 1.466470 1.139798 -0.243410 16 6 0 0.277202 0.704107 -1.026666 17 6 0 0.277457 -0.704390 -1.026458 18 6 0 1.467001 -1.139450 -0.243253 19 1 0 -0.142250 1.348617 -1.803304 20 1 0 -0.141977 -1.349391 -1.802669 21 8 0 1.948390 2.219867 0.058186 22 8 0 1.949748 -2.219259 0.057939 23 8 0 2.154579 0.000358 0.218469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576995 0.8582836 0.6510915 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6341650739 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000007 -0.000141 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) = -0.515047149792E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023832 -0.000005721 0.000007913 2 6 0.000008325 -0.000008760 0.000004935 3 6 -0.000025996 0.000045117 0.000016338 4 6 0.000013290 -0.000002121 -0.000035668 5 6 -0.000077035 0.000017281 0.000093324 6 6 0.000012310 -0.000014070 -0.000012706 7 1 0.000004321 -0.000015753 -0.000014533 8 1 -0.000000589 -0.000013055 0.000001189 9 1 -0.000001309 0.000009429 0.000000276 10 1 0.000034144 -0.000013705 0.000004679 11 1 -0.000007840 -0.000012440 0.000003000 12 1 0.000000988 0.000002674 0.000002453 13 1 0.000009249 -0.000000734 -0.000008615 14 1 -0.000002234 0.000013096 -0.000009367 15 6 0.000005430 0.000014495 -0.000010382 16 6 -0.000026412 0.000004561 -0.000004856 17 6 -0.000039187 0.000005962 -0.000030073 18 6 0.000015451 -0.000022102 0.000033361 19 1 -0.000006879 0.000002171 -0.000007073 20 1 -0.000005147 -0.000004174 0.000013709 21 8 0.000023352 -0.000030336 0.000002886 22 8 0.000009958 0.000033468 -0.000018323 23 8 0.000031979 -0.000005284 -0.000032465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093324 RMS 0.000022319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069005 RMS 0.000012672 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07594 0.00004 0.00380 0.00750 0.00890 Eigenvalues --- 0.01206 0.01585 0.01868 0.02013 0.02332 Eigenvalues --- 0.02727 0.02815 0.03259 0.03489 0.03725 Eigenvalues --- 0.03976 0.04329 0.04920 0.05096 0.05375 Eigenvalues --- 0.06536 0.06990 0.07235 0.07368 0.07971 Eigenvalues --- 0.08260 0.08691 0.09357 0.09495 0.10974 Eigenvalues --- 0.11425 0.12806 0.13050 0.15117 0.15210 Eigenvalues --- 0.15768 0.20619 0.22288 0.24975 0.25066 Eigenvalues --- 0.27857 0.29979 0.31191 0.31233 0.31405 Eigenvalues --- 0.31489 0.31619 0.32599 0.33379 0.33409 Eigenvalues --- 0.33806 0.33861 0.33893 0.33936 0.35775 Eigenvalues --- 0.37297 0.43429 0.46449 0.52628 0.55491 Eigenvalues --- 0.64166 0.94927 1.01713 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57472 0.55326 -0.14609 0.14012 -0.13687 D83 R13 D47 D1 D67 1 0.12476 -0.12040 0.12000 -0.11926 -0.11766 RFO step: Lambda0=4.304033165D-09 Lambda=-2.79065578D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02044545 RMS(Int)= 0.00029787 Iteration 2 RMS(Cart)= 0.00035367 RMS(Int)= 0.00007413 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 -0.00002 0.00000 2.63252 R2 2.64036 0.00001 0.00000 0.00144 0.00147 2.64183 R3 2.07984 0.00002 0.00000 0.00094 0.00094 2.08078 R4 2.81662 0.00004 0.00000 0.00246 0.00246 2.81908 R5 2.08314 0.00001 0.00000 0.00080 0.00080 2.08394 R6 4.08619 -0.00001 0.00000 -0.00574 -0.00576 4.08043 R7 2.87810 -0.00003 0.00000 -0.00383 -0.00383 2.87427 R8 2.12806 0.00000 0.00000 0.00065 0.00065 2.12870 R9 2.12112 -0.00001 0.00000 -0.00168 -0.00168 2.11944 R10 2.81689 -0.00007 0.00000 -0.00454 -0.00454 2.81235 R11 2.12814 -0.00004 0.00000 -0.00274 -0.00274 2.12541 R12 2.12108 -0.00001 0.00000 0.00015 0.00015 2.12123 R13 2.63244 0.00003 0.00000 0.00029 0.00030 2.63274 R14 2.08320 -0.00001 0.00000 -0.00051 -0.00051 2.08269 R15 4.08634 -0.00001 0.00000 0.00945 0.00945 4.09579 R16 2.07989 0.00000 0.00000 -0.00004 -0.00004 2.07985 R17 2.81415 0.00005 0.00000 0.00258 0.00257 2.81672 R18 2.30651 0.00004 0.00000 0.00067 0.00067 2.30719 R19 2.66254 0.00002 0.00000 0.00052 0.00056 2.66309 R20 2.66167 0.00000 0.00000 -0.00122 -0.00129 2.66039 R21 2.06534 0.00000 0.00000 -0.00037 -0.00037 2.06497 R22 2.81417 0.00004 0.00000 0.00140 0.00138 2.81555 R23 2.06530 0.00001 0.00000 0.00042 0.00042 2.06573 R24 2.30651 0.00004 0.00000 0.00069 0.00069 2.30720 R25 2.66251 0.00003 0.00000 0.00125 0.00129 2.66380 A1 2.06329 -0.00002 0.00000 -0.00256 -0.00265 2.06064 A2 2.10717 0.00000 0.00000 0.00132 0.00136 2.10853 A3 2.10007 0.00001 0.00000 0.00174 0.00178 2.10185 A4 2.09299 0.00000 0.00000 -0.00599 -0.00611 2.08689 A5 2.09386 0.00000 0.00000 0.00169 0.00169 2.09555 A6 1.68904 -0.00001 0.00000 -0.00215 -0.00208 1.68696 A7 2.02911 0.00001 0.00000 0.00087 0.00094 2.03005 A8 1.65500 0.00000 0.00000 0.01100 0.01091 1.66591 A9 1.71098 0.00000 0.00000 0.00014 0.00015 1.71113 A10 1.98192 0.00000 0.00000 0.00111 0.00066 1.98258 A11 1.87547 0.00000 0.00000 -0.00267 -0.00253 1.87294 A12 1.92131 0.00000 0.00000 0.00363 0.00377 1.92508 A13 1.90382 0.00000 0.00000 -0.00213 -0.00201 1.90181 A14 1.91896 -0.00001 0.00000 -0.00147 -0.00133 1.91763 A15 1.85766 0.00000 0.00000 0.00147 0.00141 1.85906 A16 1.98194 0.00002 0.00000 0.00105 0.00059 1.98253 A17 1.90379 0.00000 0.00000 0.00036 0.00049 1.90428 A18 1.91889 0.00000 0.00000 -0.00089 -0.00075 1.91813 A19 1.87549 -0.00001 0.00000 0.00357 0.00370 1.87919 A20 1.92138 -0.00001 0.00000 -0.00330 -0.00316 1.91822 A21 1.85765 0.00001 0.00000 -0.00076 -0.00083 1.85682 A22 2.09293 0.00000 0.00000 0.00673 0.00655 2.09948 A23 2.02911 0.00000 0.00000 -0.00218 -0.00207 2.02703 A24 1.65507 0.00001 0.00000 -0.00755 -0.00759 1.64749 A25 2.09391 0.00000 0.00000 -0.00083 -0.00081 2.09310 A26 1.68902 -0.00002 0.00000 -0.00578 -0.00570 1.68332 A27 1.71097 0.00000 0.00000 0.00390 0.00390 1.71487 A28 2.06319 0.00000 0.00000 0.00227 0.00217 2.06536 A29 2.10013 0.00000 0.00000 -0.00057 -0.00052 2.09961 A30 2.10723 -0.00001 0.00000 -0.00172 -0.00167 2.10557 A31 2.35206 0.00000 0.00000 -0.00015 -0.00013 2.35192 A32 1.90269 0.00000 0.00000 0.00063 0.00059 1.90328 A33 2.02840 0.00000 0.00000 -0.00053 -0.00051 2.02788 A34 1.74514 0.00001 0.00000 -0.00406 -0.00401 1.74113 A35 1.87759 0.00000 0.00000 0.00558 0.00550 1.88310 A36 1.54712 -0.00001 0.00000 -0.00060 -0.00057 1.54654 A37 1.86748 0.00000 0.00000 -0.00016 -0.00014 1.86734 A38 2.10332 0.00000 0.00000 0.00059 0.00060 2.10392 A39 2.20171 -0.00001 0.00000 -0.00098 -0.00101 2.20069 A40 1.87752 0.00000 0.00000 -0.00533 -0.00541 1.87211 A41 1.74531 0.00002 0.00000 0.01014 0.01020 1.75551 A42 1.54684 -0.00001 0.00000 -0.00550 -0.00549 1.54135 A43 1.86750 0.00000 0.00000 -0.00005 -0.00003 1.86747 A44 2.20185 -0.00001 0.00000 0.00036 0.00030 2.20215 A45 2.10327 0.00001 0.00000 0.00069 0.00072 2.10398 A46 2.35205 0.00000 0.00000 0.00011 0.00013 2.35218 A47 1.90268 0.00001 0.00000 0.00090 0.00086 1.90354 A48 2.02842 -0.00001 0.00000 -0.00098 -0.00097 2.02745 A49 1.88438 -0.00001 0.00000 -0.00132 -0.00131 1.88307 D1 0.58810 -0.00001 0.00000 0.00347 0.00340 0.59150 D2 -2.95339 -0.00001 0.00000 -0.00611 -0.00613 -2.95952 D3 -1.14956 -0.00001 0.00000 -0.00684 -0.00681 -1.15637 D4 -2.72324 0.00000 0.00000 0.00693 0.00687 -2.71636 D5 0.01846 0.00000 0.00000 -0.00264 -0.00265 0.01581 D6 1.82229 0.00000 0.00000 -0.00337 -0.00333 1.81896 D7 -0.00009 0.00000 0.00000 0.00991 0.00990 0.00980 D8 2.97267 0.00000 0.00000 0.00964 0.00966 2.98232 D9 -2.97266 -0.00001 0.00000 0.00650 0.00648 -2.96619 D10 0.00010 0.00000 0.00000 0.00624 0.00623 0.00633 D11 -0.56230 0.00000 0.00000 -0.03970 -0.03968 -0.60198 D12 1.54476 0.00000 0.00000 -0.04354 -0.04354 1.50122 D13 -2.72228 0.00001 0.00000 -0.04138 -0.04131 -2.76359 D14 2.96485 0.00000 0.00000 -0.03073 -0.03074 2.93411 D15 -1.21127 0.00000 0.00000 -0.03457 -0.03461 -1.24588 D16 0.80487 0.00000 0.00000 -0.03240 -0.03238 0.77250 D17 1.19474 -0.00001 0.00000 -0.03677 -0.03680 1.15794 D18 -2.98138 -0.00001 0.00000 -0.04061 -0.04066 -3.02205 D19 -0.96524 0.00000 0.00000 -0.03845 -0.03843 -1.00367 D20 -0.94298 0.00001 0.00000 -0.01014 -0.01014 -0.95312 D21 1.00380 0.00002 0.00000 -0.01023 -0.01022 0.99358 D22 -3.05071 0.00000 0.00000 -0.01031 -0.01034 -3.06104 D23 -3.05374 0.00001 0.00000 -0.00573 -0.00561 -3.05935 D24 -1.10697 0.00002 0.00000 -0.00582 -0.00569 -1.11266 D25 1.12172 0.00001 0.00000 -0.00590 -0.00581 1.11591 D26 1.18029 0.00000 0.00000 -0.00888 -0.00885 1.17144 D27 3.12707 0.00001 0.00000 -0.00896 -0.00893 3.11814 D28 -0.92743 0.00000 0.00000 -0.00905 -0.00905 -0.93648 D29 -0.00023 0.00000 0.00000 0.05552 0.05552 0.05529 D30 2.09082 0.00000 0.00000 0.06098 0.06095 2.15177 D31 -2.16153 0.00000 0.00000 0.05976 0.05981 -2.10172 D32 -2.09125 0.00000 0.00000 0.05967 0.05971 -2.03154 D33 -0.00020 0.00000 0.00000 0.06514 0.06514 0.06493 D34 2.03063 0.00000 0.00000 0.06392 0.06400 2.09463 D35 2.16103 0.00000 0.00000 0.05996 0.05992 2.22095 D36 -2.03111 0.00000 0.00000 0.06542 0.06535 -1.96576 D37 -0.00028 0.00000 0.00000 0.06421 0.06421 0.06393 D38 0.56263 -0.00001 0.00000 -0.04418 -0.04419 0.51844 D39 -2.96455 0.00000 0.00000 -0.03427 -0.03426 -2.99880 D40 -1.19441 0.00001 0.00000 -0.03419 -0.03416 -1.22858 D41 -1.54442 -0.00001 0.00000 -0.04777 -0.04776 -1.59218 D42 1.21159 0.00000 0.00000 -0.03786 -0.03782 1.17376 D43 2.98172 0.00001 0.00000 -0.03778 -0.03773 2.94399 D44 2.72258 0.00000 0.00000 -0.04712 -0.04717 2.67541 D45 -0.80460 0.00000 0.00000 -0.03721 -0.03723 -0.84184 D46 0.96553 0.00001 0.00000 -0.03712 -0.03714 0.92839 D47 -0.58803 0.00000 0.00000 0.00894 0.00901 -0.57902 D48 2.72311 0.00000 0.00000 0.00908 0.00914 2.73225 D49 2.95350 0.00000 0.00000 -0.00113 -0.00111 2.95239 D50 -0.01855 0.00000 0.00000 -0.00099 -0.00098 -0.01953 D51 1.14968 0.00001 0.00000 -0.00195 -0.00197 1.14771 D52 -1.82236 0.00001 0.00000 -0.00180 -0.00185 -1.82421 D53 1.10678 -0.00001 0.00000 -0.00958 -0.00968 1.09710 D54 3.05363 0.00000 0.00000 -0.00715 -0.00727 3.04636 D55 -1.12193 0.00000 0.00000 -0.00672 -0.00682 -1.12875 D56 -1.00393 -0.00001 0.00000 -0.01404 -0.01403 -1.01796 D57 0.94292 0.00000 0.00000 -0.01161 -0.01162 0.93130 D58 3.05055 0.00000 0.00000 -0.01118 -0.01117 3.03938 D59 -3.12724 -0.00001 0.00000 -0.01268 -0.01270 -3.13995 D60 -1.18040 0.00000 0.00000 -0.01026 -0.01028 -1.19068 D61 0.92723 0.00000 0.00000 -0.00982 -0.00984 0.91739 D62 -1.20213 0.00000 0.00000 -0.00645 -0.00650 -1.20862 D63 3.12639 -0.00001 0.00000 -0.01086 -0.01085 3.11554 D64 0.44463 0.00000 0.00000 -0.00948 -0.00947 0.43517 D65 1.94924 0.00000 0.00000 -0.00021 -0.00026 1.94898 D66 -0.00542 0.00000 0.00000 -0.00462 -0.00462 -0.01004 D67 -2.68719 0.00000 0.00000 -0.00324 -0.00323 -2.69042 D68 0.00898 0.00001 0.00000 0.00278 0.00277 0.01175 D69 -3.12488 0.00001 0.00000 0.00772 0.00770 -3.11717 D70 0.00002 0.00001 0.00000 0.01600 0.01599 0.01601 D71 -1.86216 -0.00001 0.00000 0.00679 0.00675 -1.85541 D72 1.77249 -0.00001 0.00000 0.00455 0.00450 1.77700 D73 1.86203 0.00002 0.00000 0.01366 0.01368 1.87572 D74 -0.00015 0.00000 0.00000 0.00445 0.00445 0.00430 D75 -2.64868 0.00001 0.00000 0.00222 0.00220 -2.64648 D76 -1.77281 0.00002 0.00000 0.01273 0.01277 -1.76004 D77 2.64819 0.00000 0.00000 0.00352 0.00353 2.65172 D78 -0.00034 0.00000 0.00000 0.00129 0.00129 0.00094 D79 1.20301 -0.00001 0.00000 -0.00433 -0.00429 1.19872 D80 -1.94898 0.00000 0.00000 -0.00113 -0.00109 -1.95007 D81 -3.12552 0.00000 0.00000 -0.00610 -0.00610 -3.13162 D82 0.00568 0.00000 0.00000 -0.00290 -0.00291 0.00277 D83 -0.44351 -0.00001 0.00000 -0.00411 -0.00413 -0.44765 D84 2.68768 -0.00001 0.00000 -0.00091 -0.00094 2.68675 D85 -0.00907 -0.00001 0.00000 0.00000 0.00000 -0.00907 D86 3.12429 0.00000 0.00000 0.00253 0.00254 3.12683 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.106267 0.001800 NO RMS Displacement 0.020443 0.001200 NO Predicted change in Energy=-1.605473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900010 -0.702344 -1.419838 2 6 0 -1.321392 -1.358881 -0.265701 3 6 0 -2.409715 -0.764544 0.563616 4 6 0 -2.392522 0.756100 0.591462 5 6 0 -1.340097 1.355763 -0.273194 6 6 0 -0.915994 0.695551 -1.424376 7 1 0 -0.420241 -1.257209 -2.241040 8 1 0 -1.163026 -2.444983 -0.158850 9 1 0 -3.389510 -1.111704 0.129569 10 1 0 -3.387303 1.142104 0.235937 11 1 0 -1.196703 2.444467 -0.179348 12 1 0 -0.453766 1.253454 -2.252885 13 1 0 -2.271520 1.117584 1.647261 14 1 0 -2.364630 -1.165545 1.610065 15 6 0 1.457036 -1.140584 0.190381 16 6 0 0.292096 -0.691960 1.004862 17 6 0 0.299029 0.715783 0.992233 18 6 0 1.464202 1.138218 0.165308 19 1 0 -0.107069 -1.326586 1.799841 20 1 0 -0.092768 1.369984 1.775470 21 8 0 1.930407 -2.225712 -0.108017 22 8 0 1.938876 2.213211 -0.165936 23 8 0 2.133792 -0.008865 -0.306800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393067 0.000000 3 C 2.493425 1.491795 0.000000 4 C 2.898272 2.520952 1.520996 0.000000 5 C 2.396721 2.714719 2.517943 1.488229 0.000000 6 C 1.397994 2.393234 2.883607 2.499481 1.393184 7 H 1.101102 2.173562 3.473733 3.995795 3.397966 8 H 2.167039 1.102775 2.213609 3.510208 3.806586 9 H 2.960717 2.120011 1.126461 2.167031 3.232755 10 H 3.511439 3.282462 2.167570 1.124716 2.120358 11 H 3.395476 3.806372 3.510149 2.207875 1.102110 12 H 2.172153 3.394992 3.978785 3.477995 2.171457 13 H 3.821030 3.270328 2.176186 1.122507 2.147656 14 H 3.397054 2.155046 1.121557 2.175098 3.309581 15 C 2.887997 2.824062 3.902880 4.310148 3.777645 16 C 2.701924 2.159273 2.738567 3.078141 2.913872 17 C 3.044152 2.917601 3.116468 2.721524 2.167398 18 C 3.389668 3.765741 4.334326 3.898967 2.846700 19 H 3.374132 2.396266 2.673261 3.319798 3.607330 20 H 3.893093 3.622514 3.375358 2.658495 2.398553 21 O 3.471712 3.369044 4.628473 5.297942 4.852879 22 O 4.258168 4.837266 5.320668 4.632260 3.390926 23 O 3.305105 3.709788 4.687444 4.677560 3.732458 6 7 8 9 10 6 C 0.000000 7 H 2.173933 0.000000 8 H 3.394928 2.509592 0.000000 9 H 3.434996 3.802304 2.611139 0.000000 10 H 3.010551 4.549239 4.239158 2.256319 0.000000 11 H 2.165086 4.307653 4.889609 4.189294 2.582119 12 H 1.100608 2.510915 4.308883 4.459669 3.848672 13 H 3.383860 4.917901 4.145199 2.919420 1.799279 14 H 3.843183 4.315096 2.491961 1.801429 2.873906 15 C 3.407361 3.074017 2.947566 4.847013 5.355405 16 C 3.047272 3.370877 2.558260 3.807433 4.182465 17 C 2.704937 3.855398 3.667838 4.205855 3.787186 18 C 2.896270 3.883259 4.454967 5.349948 4.852020 19 H 3.890883 4.053592 2.490447 3.689228 4.393195 20 H 3.372177 4.810586 4.409197 4.442553 3.643632 21 O 4.285857 3.318633 3.101611 5.440494 6.303850 22 O 3.469473 4.681378 5.596482 6.287613 5.447656 23 O 3.323608 3.438419 4.101898 5.649206 5.665844 11 12 13 14 15 11 H 0.000000 12 H 2.504002 0.000000 13 H 2.500470 4.305093 0.000000 14 H 4.195026 4.942200 2.285330 0.000000 15 C 4.475671 3.918180 4.596080 4.076917 0.000000 16 C 3.668250 3.867023 3.203007 2.765636 1.490546 17 C 2.568690 3.374401 2.682952 3.319065 2.330246 18 C 2.984207 3.088614 4.018984 4.696232 2.278952 19 H 4.396059 4.816783 3.268348 2.271240 2.251973 20 H 2.488876 4.046177 2.197067 3.408464 3.349232 21 O 5.620896 4.731737 5.649320 4.745850 1.220911 22 O 3.144124 3.316810 4.713334 5.752419 3.406915 23 O 4.138512 3.475076 4.949143 5.024747 1.409247 16 17 18 19 20 16 C 0.000000 17 C 1.407817 0.000000 18 C 2.329858 1.489927 0.000000 19 H 1.092737 2.233477 3.349008 0.000000 20 H 2.234630 1.093136 2.251776 2.696718 0.000000 21 O 2.504986 3.538973 3.407063 2.932518 4.535393 22 O 3.538738 2.504544 1.220920 4.536555 2.933882 23 O 2.361974 2.361981 1.409623 3.346011 3.345840 21 22 23 21 O 0.000000 22 O 4.439308 0.000000 23 O 2.235015 2.235051 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 -0.837963 0.687126 1.438711 2 6 0 -1.297096 1.354765 0.305533 3 6 0 -2.412264 0.768310 -0.493167 4 6 0 -2.396208 -0.751989 -0.536333 5 6 0 -1.315916 -1.359828 0.287272 6 6 0 -0.853980 -0.710750 1.430196 7 1 0 -0.331290 1.234078 2.248991 8 1 0 -1.142192 2.441882 0.204070 9 1 0 -3.377161 1.111059 -0.023685 10 1 0 -3.378773 -1.141610 -0.151954 11 1 0 -1.175846 -2.447543 0.178177 12 1 0 -0.364751 -1.276588 2.237550 13 1 0 -2.310149 -1.103179 -1.599010 14 1 0 -2.401667 1.179464 -1.536589 15 6 0 1.464746 1.141417 -0.244049 16 6 0 0.273511 0.700510 -1.023979 17 6 0 0.280664 -0.707288 -1.025259 18 6 0 1.472422 -1.137521 -0.241360 19 1 0 -0.151573 1.342754 -1.799157 20 1 0 -0.136846 -1.353923 -1.801463 21 8 0 1.947851 2.223681 0.049098 22 8 0 1.957616 -2.215592 0.063589 23 8 0 2.157378 0.005046 0.219523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587663 0.8566442 0.6499558 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5332419122 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001863 -0.000096 -0.000172 Ang= -0.21 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) = -0.514326619444E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244018 0.000429551 0.000015534 2 6 -0.000990097 -0.000149848 -0.000045326 3 6 0.000461027 -0.001438257 -0.000495643 4 6 -0.000346635 0.000273844 0.000904456 5 6 0.001453659 0.000103362 -0.001921149 6 6 -0.000146459 0.000108212 0.000308922 7 1 -0.000106183 0.000316203 0.000322963 8 1 -0.000000517 0.000382786 0.000011249 9 1 0.000107399 -0.000307699 0.000109670 10 1 -0.000756909 0.000317672 -0.000393580 11 1 0.000203488 0.000235172 -0.000032240 12 1 0.000059176 -0.000021425 -0.000019512 13 1 -0.000340165 0.000189589 0.000363893 14 1 0.000372315 -0.000385714 0.000258513 15 6 0.000269363 -0.000205937 0.000354100 16 6 0.000995999 -0.000342003 -0.000203823 17 6 0.000782338 0.000187728 -0.000165911 18 6 -0.000092815 0.000433628 -0.000470611 19 1 -0.000127340 -0.000146811 0.000060321 20 1 0.000320142 0.000022466 -0.000163270 21 8 -0.000561319 0.000682218 0.000063715 22 8 -0.000320250 -0.000773719 0.000401440 23 8 -0.000992199 0.000088983 0.000736292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921149 RMS 0.000519450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001737926 RMS 0.000313048 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07688 0.00117 0.00459 0.00779 0.00817 Eigenvalues --- 0.01157 0.01577 0.01868 0.02010 0.02335 Eigenvalues --- 0.02717 0.02793 0.03303 0.03475 0.03728 Eigenvalues --- 0.03953 0.04298 0.04901 0.05100 0.05353 Eigenvalues --- 0.06514 0.07034 0.07220 0.07365 0.07922 Eigenvalues --- 0.08248 0.08716 0.09292 0.09469 0.10926 Eigenvalues --- 0.11438 0.12694 0.13086 0.15133 0.15207 Eigenvalues --- 0.15773 0.20635 0.22317 0.24973 0.25074 Eigenvalues --- 0.27856 0.30023 0.31191 0.31238 0.31412 Eigenvalues --- 0.31504 0.31620 0.32749 0.33379 0.33421 Eigenvalues --- 0.33808 0.33863 0.33893 0.33951 0.35800 Eigenvalues --- 0.37454 0.43426 0.46398 0.52853 0.55558 Eigenvalues --- 0.64222 0.94928 1.01750 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57043 0.55590 -0.14576 0.14180 -0.13932 D83 D67 R13 D84 D47 1 0.13155 -0.12230 -0.12185 0.12147 0.12006 RFO step: Lambda0=2.218905023D-06 Lambda=-1.37605916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01804481 RMS(Int)= 0.00023749 Iteration 2 RMS(Cart)= 0.00028022 RMS(Int)= 0.00005915 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00012 0.00000 -0.00003 -0.00002 2.63250 R2 2.64183 -0.00025 0.00000 -0.00146 -0.00144 2.64038 R3 2.08078 -0.00045 0.00000 -0.00093 -0.00093 2.07985 R4 2.81908 -0.00103 0.00000 -0.00247 -0.00247 2.81662 R5 2.08394 -0.00038 0.00000 -0.00081 -0.00081 2.08314 R6 4.08043 0.00031 0.00000 0.00558 0.00557 4.08600 R7 2.87427 0.00136 0.00000 0.00389 0.00389 2.87816 R8 2.12870 -0.00004 0.00000 -0.00061 -0.00061 2.12809 R9 2.11944 0.00039 0.00000 0.00160 0.00160 2.12104 R10 2.81235 0.00174 0.00000 0.00446 0.00446 2.81681 R11 2.12541 0.00090 0.00000 0.00265 0.00265 2.12805 R12 2.12123 0.00037 0.00000 -0.00005 -0.00005 2.12118 R13 2.63274 -0.00069 0.00000 -0.00035 -0.00035 2.63239 R14 2.08269 0.00026 0.00000 0.00051 0.00051 2.08319 R15 4.09579 0.00029 0.00000 -0.00918 -0.00918 4.08661 R16 2.07985 0.00003 0.00000 0.00004 0.00004 2.07989 R17 2.81672 -0.00104 0.00000 -0.00257 -0.00258 2.81415 R18 2.30719 -0.00084 0.00000 -0.00066 -0.00066 2.30653 R19 2.66309 -0.00057 0.00000 -0.00054 -0.00052 2.66258 R20 2.66039 0.00035 0.00000 0.00132 0.00127 2.66166 R21 2.06497 0.00018 0.00000 0.00036 0.00036 2.06533 R22 2.81555 -0.00093 0.00000 -0.00136 -0.00137 2.81418 R23 2.06573 -0.00022 0.00000 -0.00040 -0.00040 2.06533 R24 2.30720 -0.00091 0.00000 -0.00069 -0.00069 2.30652 R25 2.66380 -0.00071 0.00000 -0.00129 -0.00126 2.66254 A1 2.06064 0.00045 0.00000 0.00256 0.00248 2.06312 A2 2.10853 -0.00012 0.00000 -0.00130 -0.00127 2.10726 A3 2.10185 -0.00035 0.00000 -0.00173 -0.00169 2.10016 A4 2.08689 0.00014 0.00000 0.00566 0.00557 2.09245 A5 2.09555 0.00013 0.00000 -0.00152 -0.00152 2.09403 A6 1.68696 -0.00016 0.00000 0.00197 0.00203 1.68900 A7 2.03005 -0.00026 0.00000 -0.00094 -0.00088 2.02917 A8 1.66591 0.00019 0.00000 -0.00992 -0.00998 1.65593 A9 1.71113 -0.00007 0.00000 -0.00024 -0.00023 1.71090 A10 1.98258 -0.00003 0.00000 -0.00033 -0.00069 1.98189 A11 1.87294 -0.00017 0.00000 0.00205 0.00216 1.87509 A12 1.92508 -0.00022 0.00000 -0.00363 -0.00352 1.92156 A13 1.90181 0.00014 0.00000 0.00188 0.00198 1.90379 A14 1.91763 0.00029 0.00000 0.00136 0.00147 1.91910 A15 1.85906 -0.00001 0.00000 -0.00131 -0.00137 1.85770 A16 1.98253 -0.00044 0.00000 -0.00020 -0.00057 1.98196 A17 1.90428 0.00016 0.00000 -0.00049 -0.00039 1.90389 A18 1.91813 0.00010 0.00000 0.00064 0.00075 1.91888 A19 1.87919 0.00011 0.00000 -0.00346 -0.00336 1.87583 A20 1.91822 0.00023 0.00000 0.00280 0.00292 1.92115 A21 1.85682 -0.00014 0.00000 0.00065 0.00060 1.85741 A22 2.09948 -0.00007 0.00000 -0.00576 -0.00590 2.09358 A23 2.02703 0.00011 0.00000 0.00179 0.00188 2.02891 A24 1.64749 -0.00013 0.00000 0.00711 0.00708 1.65456 A25 2.09310 -0.00003 0.00000 0.00061 0.00062 2.09372 A26 1.68332 0.00013 0.00000 0.00508 0.00515 1.68847 A27 1.71487 -0.00001 0.00000 -0.00347 -0.00348 1.71139 A28 2.06536 -0.00004 0.00000 -0.00191 -0.00199 2.06337 A29 2.09961 -0.00001 0.00000 0.00044 0.00048 2.10009 A30 2.10557 0.00005 0.00000 0.00146 0.00150 2.10707 A31 2.35192 -0.00009 0.00000 0.00014 0.00014 2.35207 A32 1.90328 -0.00010 0.00000 -0.00058 -0.00061 1.90268 A33 2.02788 0.00020 0.00000 0.00051 0.00052 2.02840 A34 1.74113 0.00003 0.00000 0.00327 0.00331 1.74444 A35 1.88310 -0.00003 0.00000 -0.00487 -0.00493 1.87817 A36 1.54654 -0.00006 0.00000 0.00029 0.00031 1.54685 A37 1.86734 -0.00015 0.00000 0.00015 0.00017 1.86751 A38 2.10392 -0.00006 0.00000 -0.00046 -0.00045 2.10348 A39 2.20069 0.00024 0.00000 0.00104 0.00101 2.20171 A40 1.87211 0.00000 0.00000 0.00489 0.00483 1.87694 A41 1.75551 -0.00025 0.00000 -0.00881 -0.00877 1.74674 A42 1.54135 0.00016 0.00000 0.00501 0.00502 1.54638 A43 1.86747 0.00009 0.00000 -0.00001 0.00002 1.86749 A44 2.20215 0.00009 0.00000 -0.00026 -0.00031 2.20184 A45 2.10398 -0.00016 0.00000 -0.00084 -0.00082 2.10316 A46 2.35218 0.00005 0.00000 -0.00013 -0.00012 2.35206 A47 1.90354 -0.00026 0.00000 -0.00083 -0.00086 1.90268 A48 2.02745 0.00021 0.00000 0.00095 0.00096 2.02841 A49 1.88307 0.00042 0.00000 0.00129 0.00130 1.88437 D1 0.59150 0.00021 0.00000 -0.00274 -0.00280 0.58870 D2 -2.95952 0.00019 0.00000 0.00589 0.00587 -2.95365 D3 -1.15637 0.00004 0.00000 0.00645 0.00647 -1.14990 D4 -2.71636 0.00008 0.00000 -0.00614 -0.00618 -2.72255 D5 0.01581 0.00007 0.00000 0.00249 0.00248 0.01829 D6 1.81896 -0.00008 0.00000 0.00305 0.00308 1.82204 D7 0.00980 0.00001 0.00000 -0.00884 -0.00884 0.00096 D8 2.98232 -0.00003 0.00000 -0.00878 -0.00877 2.97355 D9 -2.96619 0.00011 0.00000 -0.00550 -0.00551 -2.97170 D10 0.00633 0.00007 0.00000 -0.00544 -0.00544 0.00089 D11 -0.60198 0.00017 0.00000 0.03535 0.03537 -0.56661 D12 1.50122 0.00022 0.00000 0.03892 0.03892 1.54014 D13 -2.76359 -0.00001 0.00000 0.03660 0.03665 -2.72694 D14 2.93411 0.00011 0.00000 0.02724 0.02723 2.96134 D15 -1.24588 0.00015 0.00000 0.03081 0.03078 -1.21510 D16 0.77250 -0.00008 0.00000 0.02850 0.02852 0.80101 D17 1.15794 0.00013 0.00000 0.03290 0.03288 1.19083 D18 -3.02205 0.00018 0.00000 0.03648 0.03643 -2.98561 D19 -1.00367 -0.00005 0.00000 0.03416 0.03417 -0.96950 D20 -0.95312 -0.00015 0.00000 0.00814 0.00814 -0.94497 D21 0.99358 -0.00031 0.00000 0.00814 0.00815 1.00173 D22 -3.06104 -0.00007 0.00000 0.00831 0.00829 -3.05275 D23 -3.05935 -0.00030 0.00000 0.00391 0.00400 -3.05535 D24 -1.11266 -0.00046 0.00000 0.00391 0.00401 -1.10865 D25 1.11591 -0.00022 0.00000 0.00407 0.00415 1.12006 D26 1.17144 -0.00006 0.00000 0.00699 0.00701 1.17845 D27 3.11814 -0.00022 0.00000 0.00699 0.00701 3.12515 D28 -0.93648 0.00001 0.00000 0.00716 0.00715 -0.92933 D29 0.05529 -0.00009 0.00000 -0.04969 -0.04968 0.00561 D30 2.15177 -0.00013 0.00000 -0.05457 -0.05459 2.09717 D31 -2.10172 -0.00014 0.00000 -0.05371 -0.05368 -2.15540 D32 -2.03154 0.00004 0.00000 -0.05339 -0.05336 -2.08489 D33 0.06493 0.00001 0.00000 -0.05826 -0.05826 0.00667 D34 2.09463 -0.00001 0.00000 -0.05740 -0.05735 2.03728 D35 2.22095 -0.00019 0.00000 -0.05365 -0.05368 2.16727 D36 -1.96576 -0.00022 0.00000 -0.05853 -0.05859 -2.02435 D37 0.06393 -0.00024 0.00000 -0.05767 -0.05767 0.00626 D38 0.51844 0.00008 0.00000 0.03968 0.03967 0.55811 D39 -2.99880 0.00008 0.00000 0.03038 0.03039 -2.96842 D40 -1.22858 0.00002 0.00000 0.03045 0.03047 -1.19811 D41 -1.59218 0.00007 0.00000 0.04284 0.04286 -1.54932 D42 1.17376 0.00008 0.00000 0.03355 0.03358 1.20734 D43 2.94399 0.00002 0.00000 0.03362 0.03366 2.97765 D44 2.67541 0.00006 0.00000 0.04252 0.04248 2.71789 D45 -0.84184 0.00007 0.00000 0.03322 0.03320 -0.80864 D46 0.92839 0.00001 0.00000 0.03329 0.03328 0.96167 D47 -0.57902 0.00004 0.00000 -0.00825 -0.00819 -0.58721 D48 2.73225 0.00009 0.00000 -0.00820 -0.00816 2.72409 D49 2.95239 0.00001 0.00000 0.00122 0.00124 2.95363 D50 -0.01953 0.00005 0.00000 0.00126 0.00127 -0.01826 D51 1.14771 -0.00005 0.00000 0.00202 0.00201 1.14972 D52 -1.82421 -0.00001 0.00000 0.00207 0.00204 -1.82217 D53 1.09710 0.00004 0.00000 0.00792 0.00783 1.10493 D54 3.04636 0.00004 0.00000 0.00590 0.00581 3.05218 D55 -1.12875 -0.00011 0.00000 0.00537 0.00528 -1.12347 D56 -1.01796 0.00012 0.00000 0.01171 0.01171 -1.00625 D57 0.93130 0.00012 0.00000 0.00969 0.00969 0.94099 D58 3.03938 -0.00003 0.00000 0.00916 0.00916 3.04854 D59 -3.13995 0.00012 0.00000 0.01064 0.01062 -3.12933 D60 -1.19068 0.00012 0.00000 0.00862 0.00860 -1.18208 D61 0.91739 -0.00003 0.00000 0.00808 0.00807 0.92546 D62 -1.20862 0.00010 0.00000 0.00570 0.00567 -1.20296 D63 3.11554 0.00017 0.00000 0.00966 0.00967 3.12521 D64 0.43517 0.00003 0.00000 0.00792 0.00793 0.44310 D65 1.94898 -0.00007 0.00000 -0.00012 -0.00016 1.94881 D66 -0.01004 0.00000 0.00000 0.00383 0.00383 -0.00621 D67 -2.69042 -0.00013 0.00000 0.00210 0.00210 -2.68832 D68 0.01175 -0.00003 0.00000 -0.00226 -0.00227 0.00948 D69 -3.11717 -0.00015 0.00000 -0.00687 -0.00689 -3.12406 D70 0.01601 -0.00017 0.00000 -0.01334 -0.01335 0.00266 D71 -1.85541 0.00007 0.00000 -0.00545 -0.00548 -1.86089 D72 1.77700 0.00009 0.00000 -0.00291 -0.00295 1.77405 D73 1.87572 -0.00021 0.00000 -0.01161 -0.01159 1.86413 D74 0.00430 0.00003 0.00000 -0.00371 -0.00372 0.00058 D75 -2.64648 0.00004 0.00000 -0.00117 -0.00118 -2.64767 D76 -1.76004 -0.00018 0.00000 -0.01028 -0.01025 -1.77029 D77 2.65172 0.00006 0.00000 -0.00239 -0.00238 2.64934 D78 0.00094 0.00008 0.00000 0.00015 0.00015 0.00110 D79 1.19872 0.00010 0.00000 0.00377 0.00380 1.20252 D80 -1.95007 0.00002 0.00000 0.00067 0.00070 -1.94937 D81 -3.13162 0.00003 0.00000 0.00556 0.00555 -3.12607 D82 0.00277 -0.00005 0.00000 0.00246 0.00246 0.00523 D83 -0.44765 0.00010 0.00000 0.00336 0.00335 -0.44430 D84 2.68675 0.00002 0.00000 0.00027 0.00025 2.68700 D85 -0.00907 0.00005 0.00000 -0.00005 -0.00005 -0.00912 D86 3.12683 -0.00002 0.00000 -0.00251 -0.00250 3.12433 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.094532 0.001800 NO RMS Displacement 0.018051 0.001200 NO Predicted change in Energy=-7.133165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907865 -0.700964 -1.422537 2 6 0 -1.327489 -1.357712 -0.267891 3 6 0 -2.400457 -0.761339 0.577473 4 6 0 -2.398927 0.761716 0.578058 5 6 0 -1.329482 1.356726 -0.272889 6 6 0 -0.909498 0.696261 -1.425212 7 1 0 -0.436468 -1.257783 -2.246603 8 1 0 -1.172989 -2.444341 -0.165239 9 1 0 -3.387522 -1.128299 0.178434 10 1 0 -3.387836 1.131066 0.185913 11 1 0 -1.177166 2.444144 -0.175109 12 1 0 -0.440111 1.250961 -2.251874 13 1 0 -2.311804 1.144103 1.629796 14 1 0 -2.320704 -1.144906 1.629286 15 6 0 1.457242 -1.139806 0.182952 16 6 0 0.294045 -0.700826 1.002668 17 6 0 0.295220 0.707655 0.998188 18 6 0 1.458687 1.139452 0.175015 19 1 0 -0.101003 -1.342681 1.794154 20 1 0 -0.097849 1.355305 1.785929 21 8 0 1.929096 -2.221138 -0.129850 22 8 0 1.931725 2.217988 -0.145538 23 8 0 2.130325 -0.002278 -0.305103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.496300 1.490490 0.000000 4 C 2.892245 2.521028 1.523056 0.000000 5 C 2.394482 2.714443 2.521170 1.490589 0.000000 6 C 1.397229 2.394350 2.891073 2.497153 1.393001 7 H 1.100612 2.172373 3.475502 3.988525 3.395391 8 H 2.165745 1.102348 2.211514 3.512010 3.805810 9 H 2.982352 2.120276 1.126139 2.170064 3.258001 10 H 3.477600 3.262664 2.170122 1.126116 2.120905 11 H 3.394158 3.805957 3.512540 2.211452 1.102378 12 H 2.171775 3.395409 3.987168 3.476325 2.172223 13 H 3.833022 3.290770 2.178521 1.122481 2.151830 14 H 3.392171 2.151986 1.122406 2.178625 3.295292 15 C 2.892042 2.829393 3.896245 4.317630 3.769124 16 C 2.706697 2.162219 2.728515 3.093771 2.914859 17 C 3.048202 2.915798 3.098648 2.727244 2.162542 18 C 3.397039 3.767595 4.320645 3.896962 2.832264 19 H 3.377858 2.399275 2.665663 3.344821 3.615055 20 H 3.895975 3.618100 3.352991 2.665757 2.399094 21 O 3.468474 3.371929 4.623456 5.303803 4.841477 22 O 4.267819 4.839739 5.307253 4.625891 3.375421 23 O 3.311709 3.714171 4.677938 4.677369 3.717284 6 7 8 9 10 6 C 0.000000 7 H 2.171803 0.000000 8 H 3.394163 2.506483 0.000000 9 H 3.470058 3.821817 2.598891 0.000000 10 H 2.987798 4.509357 4.220472 2.259377 0.000000 11 H 2.165525 4.306273 4.888496 4.215805 2.596453 12 H 1.100630 2.508752 4.306554 4.500501 3.827044 13 H 3.391180 4.930762 4.170849 2.903004 1.800782 14 H 3.835539 4.311102 2.495216 1.800929 2.898645 15 C 3.399823 3.082660 2.956546 4.844779 5.350854 16 C 3.048766 3.376628 2.560477 3.796845 4.192751 17 C 2.706353 3.863546 3.666644 4.195868 3.795256 18 C 2.892309 3.899050 4.459268 5.350556 4.846543 19 H 3.895544 4.055547 2.490388 3.668476 4.416914 20 H 3.377061 4.817074 4.404576 4.424282 3.665290 21 O 4.271627 3.317316 3.110306 5.436521 6.293388 22 O 3.467819 4.701468 5.601513 6.292613 5.439576 23 O 3.314080 3.454583 4.110367 5.652288 5.654703 11 12 13 14 15 11 H 0.000000 12 H 2.505971 0.000000 13 H 2.497036 4.310687 0.000000 14 H 4.176697 4.933580 2.289026 0.000000 15 C 4.462399 3.904368 4.638459 4.045341 0.000000 16 C 3.666395 3.865294 3.253844 2.725210 1.489183 17 C 2.561238 3.376211 2.717717 3.267005 2.329810 18 C 2.961846 3.083449 4.041412 4.649408 2.279272 19 H 4.401836 4.817916 3.331478 2.234585 2.250612 20 H 2.489210 4.053626 2.229479 3.349130 3.348644 21 O 5.604977 4.708672 5.692664 4.723731 1.220562 22 O 3.117247 3.316233 4.723619 5.704578 3.407025 23 O 4.115990 3.459431 4.979009 4.985892 1.408974 16 17 18 19 20 16 C 0.000000 17 C 1.408488 0.000000 18 C 2.329812 1.489201 0.000000 19 H 1.092927 2.234822 3.348914 0.000000 20 H 2.234894 1.092927 2.250432 2.697999 0.000000 21 O 2.503465 3.538340 3.407021 2.931686 4.535378 22 O 3.538340 2.503471 1.220557 4.535719 2.931546 23 O 2.360118 2.360124 1.408956 3.344007 3.343682 21 22 23 21 O 0.000000 22 O 4.439154 0.000000 23 O 2.234848 2.234834 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 -0.845314 0.696059 1.436946 2 6 0 -1.302422 1.356474 0.298740 3 6 0 -2.402444 0.762725 -0.513032 4 6 0 -2.400960 -0.760320 -0.518560 5 6 0 -1.304298 -1.357966 0.295079 6 6 0 -0.846883 -0.701168 1.435184 7 1 0 -0.347238 1.250269 2.246957 8 1 0 -1.151340 2.443441 0.194588 9 1 0 -3.375940 1.128315 -0.080785 10 1 0 -3.376537 -1.131014 -0.095508 11 1 0 -1.155276 -2.445050 0.188883 12 1 0 -0.350750 -1.258479 2.244284 13 1 0 -2.348248 -1.139319 -1.573807 14 1 0 -2.357088 1.149675 -1.565652 15 6 0 1.466090 1.140262 -0.243531 16 6 0 0.276728 0.703814 -1.026217 17 6 0 0.278024 -0.704673 -1.026303 18 6 0 1.467755 -1.139010 -0.242969 19 1 0 -0.143954 1.348173 -1.802309 20 1 0 -0.140580 -1.349824 -1.802859 21 8 0 1.947929 2.220625 0.057162 22 8 0 1.950994 -2.218528 0.058494 23 8 0 2.154738 0.001231 0.218618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577789 0.8581297 0.6509743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6242145279 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001472 0.000097 0.000122 Ang= 0.17 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) = -0.515042717272E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024504 -0.000003272 0.000001789 2 6 -0.000028682 -0.000024174 -0.000020728 3 6 -0.000014154 0.000068552 0.000019335 4 6 0.000004397 -0.000034393 -0.000000392 5 6 -0.000048191 0.000020617 0.000048399 6 6 0.000007809 0.000001931 -0.000020679 7 1 0.000000272 -0.000006069 -0.000010396 8 1 0.000007887 -0.000012369 -0.000002252 9 1 -0.000009571 0.000008541 0.000014028 10 1 0.000021495 -0.000021945 -0.000024491 11 1 0.000001899 -0.000004794 0.000014343 12 1 0.000002372 0.000003231 -0.000005755 13 1 -0.000005084 -0.000009207 -0.000017125 14 1 0.000025855 0.000025898 0.000000193 15 6 0.000019029 0.000027751 -0.000001706 16 6 -0.000013483 -0.000002855 0.000012975 17 6 -0.000048334 -0.000016106 0.000004635 18 6 0.000010284 -0.000019156 0.000004742 19 1 0.000002374 0.000007710 0.000006196 20 1 0.000005356 -0.000001233 0.000008434 21 8 0.000004797 -0.000016975 -0.000009411 22 8 0.000007975 0.000015461 -0.000008536 23 8 0.000021193 -0.000007146 -0.000013600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068552 RMS 0.000019063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067339 RMS 0.000010863 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07554 0.00092 0.00453 0.00747 0.00850 Eigenvalues --- 0.01149 0.01548 0.01870 0.02006 0.02339 Eigenvalues --- 0.02728 0.02787 0.03263 0.03474 0.03715 Eigenvalues --- 0.03941 0.04258 0.04879 0.05094 0.05334 Eigenvalues --- 0.06469 0.06894 0.07212 0.07362 0.07952 Eigenvalues --- 0.08233 0.08705 0.09272 0.09465 0.10933 Eigenvalues --- 0.11402 0.12692 0.13047 0.15113 0.15200 Eigenvalues --- 0.15768 0.20633 0.22345 0.24971 0.25078 Eigenvalues --- 0.27895 0.30066 0.31191 0.31245 0.31413 Eigenvalues --- 0.31512 0.31624 0.32703 0.33379 0.33420 Eigenvalues --- 0.33809 0.33863 0.33894 0.33949 0.35791 Eigenvalues --- 0.37712 0.43428 0.46522 0.53140 0.55617 Eigenvalues --- 0.64393 0.94930 1.01824 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57472 0.55426 -0.14676 0.14191 -0.13677 D83 D67 D47 R13 D1 1 0.12875 -0.12023 0.11966 -0.11948 -0.11829 RFO step: Lambda0=4.357845057D-10 Lambda=-1.62374240D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00361414 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00001 0.00000 0.00005 0.00005 2.63255 R2 2.64038 0.00001 0.00000 0.00014 0.00014 2.64052 R3 2.07985 0.00001 0.00000 0.00011 0.00011 2.07996 R4 2.81662 0.00003 0.00000 0.00034 0.00034 2.81696 R5 2.08314 0.00001 0.00000 0.00013 0.00013 2.08326 R6 4.08600 0.00001 0.00000 -0.00023 -0.00023 4.08577 R7 2.87816 -0.00007 0.00000 -0.00061 -0.00061 2.87755 R8 2.12809 0.00000 0.00000 -0.00006 -0.00006 2.12804 R9 2.12104 -0.00001 0.00000 0.00002 0.00002 2.12106 R10 2.81681 -0.00004 0.00000 -0.00046 -0.00046 2.81634 R11 2.12805 -0.00002 0.00000 -0.00011 -0.00011 2.12794 R12 2.12118 -0.00002 0.00000 -0.00027 -0.00027 2.12092 R13 2.63239 0.00003 0.00000 0.00024 0.00024 2.63263 R14 2.08319 0.00000 0.00000 -0.00007 -0.00007 2.08312 R15 4.08661 0.00000 0.00000 0.00030 0.00030 4.08691 R16 2.07989 0.00001 0.00000 0.00003 0.00003 2.07992 R17 2.81415 0.00003 0.00000 0.00039 0.00039 2.81454 R18 2.30653 0.00002 0.00000 0.00005 0.00005 2.30658 R19 2.66258 0.00000 0.00000 0.00000 0.00000 2.66257 R20 2.66166 -0.00001 0.00000 -0.00019 -0.00019 2.66146 R21 2.06533 0.00000 0.00000 0.00002 0.00002 2.06535 R22 2.81418 0.00003 0.00000 0.00021 0.00021 2.81439 R23 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06533 R24 2.30652 0.00002 0.00000 0.00006 0.00006 2.30658 R25 2.66254 0.00001 0.00000 0.00013 0.00013 2.66267 A1 2.06312 -0.00001 0.00000 0.00008 0.00008 2.06320 A2 2.10726 0.00000 0.00000 -0.00002 -0.00002 2.10724 A3 2.10016 0.00001 0.00000 -0.00003 -0.00003 2.10013 A4 2.09245 -0.00001 0.00000 0.00078 0.00078 2.09323 A5 2.09403 0.00000 0.00000 -0.00027 -0.00027 2.09376 A6 1.68900 0.00001 0.00000 -0.00015 -0.00015 1.68885 A7 2.02917 0.00001 0.00000 -0.00014 -0.00014 2.02904 A8 1.65593 -0.00001 0.00000 -0.00111 -0.00112 1.65481 A9 1.71090 0.00000 0.00000 0.00031 0.00031 1.71121 A10 1.98189 0.00001 0.00000 0.00016 0.00015 1.98204 A11 1.87509 0.00001 0.00000 0.00072 0.00072 1.87581 A12 1.92156 0.00000 0.00000 -0.00021 -0.00021 1.92135 A13 1.90379 -0.00001 0.00000 -0.00012 -0.00011 1.90368 A14 1.91910 -0.00001 0.00000 -0.00052 -0.00051 1.91859 A15 1.85770 0.00001 0.00000 -0.00001 -0.00001 1.85768 A16 1.98196 0.00002 0.00000 0.00008 0.00007 1.98204 A17 1.90389 -0.00001 0.00000 -0.00013 -0.00012 1.90377 A18 1.91888 -0.00001 0.00000 -0.00005 -0.00005 1.91883 A19 1.87583 -0.00001 0.00000 -0.00047 -0.00047 1.87537 A20 1.92115 -0.00001 0.00000 0.00012 0.00012 1.92127 A21 1.85741 0.00001 0.00000 0.00046 0.00046 1.85787 A22 2.09358 0.00000 0.00000 -0.00072 -0.00073 2.09285 A23 2.02891 0.00000 0.00000 0.00013 0.00013 2.02904 A24 1.65456 -0.00001 0.00000 0.00055 0.00055 1.65511 A25 2.09372 0.00000 0.00000 0.00033 0.00033 2.09405 A26 1.68847 0.00000 0.00000 0.00050 0.00050 1.68896 A27 1.71139 0.00000 0.00000 -0.00039 -0.00039 1.71100 A28 2.06337 -0.00001 0.00000 -0.00023 -0.00024 2.06314 A29 2.10009 0.00000 0.00000 0.00002 0.00002 2.10011 A30 2.10707 0.00000 0.00000 0.00023 0.00023 2.10730 A31 2.35207 0.00000 0.00000 -0.00007 -0.00007 2.35200 A32 1.90268 0.00001 0.00000 0.00011 0.00011 1.90278 A33 2.02840 0.00000 0.00000 -0.00004 -0.00004 2.02836 A34 1.74444 0.00000 0.00000 0.00153 0.00153 1.74597 A35 1.87817 0.00000 0.00000 -0.00080 -0.00081 1.87736 A36 1.54685 0.00000 0.00000 0.00038 0.00038 1.54723 A37 1.86751 0.00000 0.00000 -0.00006 -0.00006 1.86744 A38 2.10348 0.00001 0.00000 -0.00032 -0.00032 2.10315 A39 2.20171 -0.00001 0.00000 -0.00013 -0.00013 2.20158 A40 1.87694 0.00001 0.00000 0.00083 0.00083 1.87777 A41 1.74674 0.00001 0.00000 -0.00178 -0.00178 1.74496 A42 1.54638 0.00000 0.00000 0.00036 0.00036 1.54674 A43 1.86749 -0.00001 0.00000 0.00002 0.00002 1.86751 A44 2.20184 0.00000 0.00000 -0.00010 -0.00010 2.20174 A45 2.10316 0.00000 0.00000 0.00030 0.00030 2.10346 A46 2.35206 0.00000 0.00000 0.00000 0.00000 2.35205 A47 1.90268 0.00001 0.00000 0.00010 0.00010 1.90278 A48 2.02841 -0.00001 0.00000 -0.00009 -0.00009 2.02832 A49 1.88437 -0.00001 0.00000 -0.00016 -0.00016 1.88422 D1 0.58870 -0.00001 0.00000 -0.00126 -0.00126 0.58744 D2 -2.95365 0.00000 0.00000 -0.00023 -0.00023 -2.95388 D3 -1.14990 0.00000 0.00000 -0.00003 -0.00003 -1.14993 D4 -2.72255 -0.00001 0.00000 -0.00108 -0.00108 -2.72363 D5 0.01829 0.00000 0.00000 -0.00006 -0.00006 0.01824 D6 1.82204 0.00000 0.00000 0.00015 0.00015 1.82219 D7 0.00096 0.00000 0.00000 -0.00135 -0.00135 -0.00039 D8 2.97355 0.00000 0.00000 -0.00125 -0.00125 2.97230 D9 -2.97170 -0.00001 0.00000 -0.00153 -0.00153 -2.97323 D10 0.00089 0.00000 0.00000 -0.00143 -0.00143 -0.00054 D11 -0.56661 0.00001 0.00000 0.00617 0.00617 -0.56044 D12 1.54014 0.00000 0.00000 0.00662 0.00662 1.54676 D13 -2.72694 0.00002 0.00000 0.00689 0.00689 -2.72004 D14 2.96134 0.00000 0.00000 0.00522 0.00522 2.96656 D15 -1.21510 -0.00001 0.00000 0.00567 0.00567 -1.20943 D16 0.80101 0.00001 0.00000 0.00595 0.00595 0.80696 D17 1.19083 0.00001 0.00000 0.00548 0.00548 1.19630 D18 -2.98561 0.00000 0.00000 0.00593 0.00593 -2.97969 D19 -0.96950 0.00002 0.00000 0.00620 0.00620 -0.96330 D20 -0.94497 0.00001 0.00000 0.00327 0.00327 -0.94171 D21 1.00173 0.00001 0.00000 0.00357 0.00357 1.00530 D22 -3.05275 0.00000 0.00000 0.00340 0.00340 -3.04935 D23 -3.05535 0.00002 0.00000 0.00271 0.00271 -3.05264 D24 -1.10865 0.00002 0.00000 0.00301 0.00302 -1.10563 D25 1.12006 0.00001 0.00000 0.00284 0.00285 1.12291 D26 1.17845 0.00000 0.00000 0.00302 0.00302 1.18147 D27 3.12515 0.00001 0.00000 0.00333 0.00333 3.12848 D28 -0.92933 0.00000 0.00000 0.00316 0.00316 -0.92617 D29 0.00561 -0.00001 0.00000 -0.00803 -0.00803 -0.00242 D30 2.09717 -0.00001 0.00000 -0.00866 -0.00866 2.08851 D31 -2.15540 0.00000 0.00000 -0.00821 -0.00821 -2.16361 D32 -2.08489 -0.00001 0.00000 -0.00896 -0.00896 -2.09386 D33 0.00667 -0.00001 0.00000 -0.00960 -0.00959 -0.00293 D34 2.03728 -0.00001 0.00000 -0.00914 -0.00914 2.02814 D35 2.16727 -0.00001 0.00000 -0.00859 -0.00859 2.15868 D36 -2.02435 -0.00001 0.00000 -0.00922 -0.00922 -2.03357 D37 0.00626 -0.00001 0.00000 -0.00877 -0.00877 -0.00250 D38 0.55811 0.00000 0.00000 0.00604 0.00604 0.56415 D39 -2.96842 0.00001 0.00000 0.00540 0.00540 -2.96302 D40 -1.19811 0.00001 0.00000 0.00527 0.00527 -1.19284 D41 -1.54932 0.00001 0.00000 0.00647 0.00647 -1.54285 D42 1.20734 0.00001 0.00000 0.00583 0.00583 1.21317 D43 2.97765 0.00001 0.00000 0.00570 0.00570 2.98335 D44 2.71789 0.00000 0.00000 0.00612 0.00612 2.72401 D45 -0.80864 0.00000 0.00000 0.00548 0.00548 -0.80316 D46 0.96167 0.00000 0.00000 0.00535 0.00535 0.96702 D47 -0.58721 0.00000 0.00000 -0.00100 -0.00100 -0.58821 D48 2.72409 0.00000 0.00000 -0.00108 -0.00107 2.72301 D49 2.95363 0.00000 0.00000 -0.00028 -0.00028 2.95335 D50 -0.01826 0.00000 0.00000 -0.00036 -0.00036 -0.01861 D51 1.14972 0.00000 0.00000 -0.00021 -0.00021 1.14950 D52 -1.82217 0.00000 0.00000 -0.00029 -0.00029 -1.82246 D53 1.10493 0.00000 0.00000 0.00301 0.00300 1.10794 D54 3.05218 -0.00001 0.00000 0.00256 0.00255 3.05473 D55 -1.12347 0.00000 0.00000 0.00280 0.00279 -1.12067 D56 -1.00625 0.00000 0.00000 0.00356 0.00356 -1.00269 D57 0.94099 -0.00001 0.00000 0.00311 0.00311 0.94410 D58 3.04854 0.00000 0.00000 0.00335 0.00335 3.05188 D59 -3.12933 -0.00001 0.00000 0.00319 0.00319 -3.12614 D60 -1.18208 -0.00001 0.00000 0.00274 0.00274 -1.17935 D61 0.92546 0.00000 0.00000 0.00297 0.00297 0.92843 D62 -1.20296 0.00000 0.00000 0.00089 0.00089 -1.20207 D63 3.12521 0.00000 0.00000 0.00117 0.00117 3.12638 D64 0.44310 0.00001 0.00000 0.00219 0.00219 0.44529 D65 1.94881 0.00000 0.00000 0.00084 0.00083 1.94965 D66 -0.00621 0.00000 0.00000 0.00112 0.00112 -0.00509 D67 -2.68832 0.00001 0.00000 0.00214 0.00214 -2.68618 D68 0.00948 0.00000 0.00000 -0.00064 -0.00064 0.00884 D69 -3.12406 0.00000 0.00000 -0.00068 -0.00068 -3.12474 D70 0.00266 0.00000 0.00000 -0.00414 -0.00414 -0.00147 D71 -1.86089 -0.00001 0.00000 -0.00248 -0.00248 -1.86337 D72 1.77405 0.00000 0.00000 -0.00303 -0.00303 1.77102 D73 1.86413 0.00000 0.00000 -0.00277 -0.00277 1.86137 D74 0.00058 0.00000 0.00000 -0.00111 -0.00111 -0.00053 D75 -2.64767 0.00000 0.00000 -0.00166 -0.00166 -2.64933 D76 -1.77029 0.00000 0.00000 -0.00392 -0.00392 -1.77421 D77 2.64934 0.00000 0.00000 -0.00227 -0.00227 2.64708 D78 0.00110 0.00000 0.00000 -0.00282 -0.00282 -0.00172 D79 1.20252 0.00000 0.00000 0.00027 0.00027 1.20279 D80 -1.94937 0.00000 0.00000 0.00056 0.00056 -1.94881 D81 -3.12607 0.00000 0.00000 0.00047 0.00047 -3.12560 D82 0.00523 0.00000 0.00000 0.00076 0.00076 0.00599 D83 -0.44430 -0.00001 0.00000 0.00086 0.00086 -0.44344 D84 2.68700 -0.00001 0.00000 0.00114 0.00114 2.68814 D85 -0.00912 0.00000 0.00000 -0.00005 -0.00005 -0.00917 D86 3.12433 0.00000 0.00000 0.00017 0.00018 3.12450 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.016812 0.001800 NO RMS Displacement 0.003614 0.001200 NO Predicted change in Energy=-8.127422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908951 -0.701765 -1.422648 2 6 0 -1.328834 -1.357739 -0.267624 3 6 0 -2.399226 -0.759622 0.580084 4 6 0 -2.399877 0.763105 0.575281 5 6 0 -1.328171 1.356648 -0.273412 6 6 0 -0.908363 0.695532 -1.425582 7 1 0 -0.439108 -1.259486 -2.247067 8 1 0 -1.176028 -2.444707 -0.165308 9 1 0 -3.387777 -1.129258 0.187331 10 1 0 -3.387510 1.129482 0.177345 11 1 0 -1.174204 2.443742 -0.175048 12 1 0 -0.437612 1.249361 -2.252077 13 1 0 -2.317617 1.149233 1.625894 14 1 0 -2.313991 -1.138808 1.633066 15 6 0 1.458120 -1.139097 0.180112 16 6 0 0.294646 -0.703169 1.001438 17 6 0 0.294144 0.705216 0.999776 18 6 0 1.457662 1.140100 0.178100 19 1 0 -0.098355 -1.346962 1.792380 20 1 0 -0.100623 1.350732 1.788413 21 8 0 1.930512 -2.219284 -0.135926 22 8 0 1.929836 2.219873 -0.139681 23 8 0 2.130500 0.000177 -0.304826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.497039 1.490669 0.000000 4 C 2.891440 2.521031 1.522734 0.000000 5 C 2.394484 2.714393 2.520756 1.490345 0.000000 6 C 1.397301 2.394491 2.891858 2.496524 1.393129 7 H 1.100668 2.172432 3.476307 3.987623 3.395571 8 H 2.165660 1.102415 2.211637 3.512312 3.805934 9 H 2.986530 2.120951 1.126109 2.169675 3.260980 10 H 3.472276 3.259204 2.169704 1.126057 2.120298 11 H 3.394271 3.805750 3.511757 2.211291 1.102340 12 H 2.171867 3.395482 3.988117 3.475756 2.172492 13 H 3.834597 3.293631 2.178096 1.122341 2.151601 14 H 3.391538 2.151996 1.122415 2.177971 3.291474 15 C 2.891907 2.831145 3.896549 4.319568 3.768003 16 C 2.706445 2.162098 2.727210 3.097100 2.915755 17 C 3.048799 2.914814 3.094533 2.727874 2.162702 18 C 3.399371 3.768611 4.318115 3.896214 2.830481 19 H 3.377832 2.399544 2.666203 3.351226 3.617935 20 H 3.895774 3.615467 3.346226 2.665251 2.399590 21 O 3.467141 3.373861 4.624924 5.305915 4.839959 22 O 4.270911 4.840929 5.304359 4.623825 3.373077 23 O 3.313686 3.716492 4.677476 4.677709 3.715293 6 7 8 9 10 6 C 0.000000 7 H 2.171897 0.000000 8 H 3.394266 2.506296 0.000000 9 H 3.475463 3.825951 2.597421 0.000000 10 H 2.983933 4.503112 4.216977 2.258762 0.000000 11 H 2.165812 4.306683 4.888459 4.218714 2.598111 12 H 1.100648 2.508852 4.306507 4.506885 3.823397 13 H 3.391658 4.932600 4.174689 2.899349 1.800932 14 H 3.833526 4.311053 2.496894 1.800904 2.901156 15 C 3.397700 3.083045 2.960181 4.845912 5.350382 16 C 3.048610 3.376487 2.560691 3.795335 4.194760 17 C 2.707116 3.865191 3.666176 4.193079 3.796179 18 C 2.892665 3.903483 4.461513 5.350547 4.845183 19 H 3.896560 4.054737 2.489772 3.666589 4.422630 20 H 3.378091 4.817977 4.402146 4.418054 3.667167 21 O 4.268323 3.315603 3.114847 5.438461 6.292355 22 O 3.468794 4.707325 5.604048 6.292902 5.437244 23 O 3.312749 3.458603 4.114615 5.654134 5.652986 11 12 13 14 15 11 H 0.000000 12 H 2.506624 0.000000 13 H 2.495303 4.310812 0.000000 14 H 4.171696 4.931377 2.288055 0.000000 15 C 4.460045 3.900522 4.645742 4.042264 0.000000 16 C 3.666700 3.864445 3.262707 2.719141 1.489389 17 C 2.561001 3.377292 2.722217 3.256356 2.329845 18 C 2.958194 3.083790 4.043379 4.640659 2.279198 19 H 4.404277 4.818051 3.344223 2.231088 2.250606 20 H 2.490467 4.055785 2.232056 3.334808 3.348964 21 O 5.602196 4.702935 5.700658 4.723618 1.220589 22 O 3.112303 3.317969 4.722750 5.695036 3.406972 23 O 4.112046 3.456507 4.983347 4.980584 1.408974 16 17 18 19 20 16 C 0.000000 17 C 1.408386 0.000000 18 C 2.329835 1.489311 0.000000 19 H 1.092936 2.234662 3.348517 0.000000 20 H 2.234744 1.092923 2.250717 2.697699 0.000000 21 O 2.503649 3.538392 3.407002 2.931827 4.535814 22 O 3.538385 2.503604 1.220590 4.535276 2.931844 23 O 2.360377 2.360353 1.409026 3.343778 3.344183 21 22 23 21 O 0.000000 22 O 4.439158 0.000000 23 O 2.234844 2.234857 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 -0.846345 0.700435 1.435524 2 6 0 -1.303605 1.357644 0.295492 3 6 0 -2.401157 0.760503 -0.517463 4 6 0 -2.401838 -0.762228 -0.514215 5 6 0 -1.303088 -1.356747 0.298448 6 6 0 -0.845834 -0.696865 1.436992 7 1 0 -0.349788 1.257258 2.244751 8 1 0 -1.154086 2.444705 0.189369 9 1 0 -3.376323 1.129820 -0.092285 10 1 0 -3.376008 -1.128930 -0.084650 11 1 0 -1.152546 -2.443752 0.193989 12 1 0 -0.348437 -1.251592 2.247115 13 1 0 -2.353944 -1.147273 -1.567351 14 1 0 -2.350274 1.140774 -1.572271 15 6 0 1.467231 1.139219 -0.243155 16 6 0 0.277528 0.704247 -1.026536 17 6 0 0.276907 -0.704139 -1.026315 18 6 0 1.466558 -1.139979 -0.243485 19 1 0 -0.140989 1.348896 -1.803569 20 1 0 -0.143458 -1.348801 -1.802320 21 8 0 1.949815 2.219035 0.058422 22 8 0 1.948715 -2.220123 0.057605 23 8 0 2.154934 -0.000618 0.218411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577315 0.8581543 0.6510245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6249862180 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000621 0.000004 0.000194 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) = -0.515044510791E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022653 0.000061379 0.000023135 2 6 -0.000055906 -0.000011432 0.000037895 3 6 0.000031879 -0.000167873 -0.000052136 4 6 -0.000038210 0.000065191 0.000031650 5 6 0.000117221 0.000015632 -0.000157024 6 6 0.000011166 -0.000024648 0.000072964 7 1 -0.000010925 0.000011587 0.000028533 8 1 -0.000009197 0.000034959 0.000008656 9 1 0.000018619 -0.000027687 -0.000019278 10 1 -0.000051975 0.000031076 -0.000004962 11 1 0.000016576 0.000017494 -0.000015469 12 1 -0.000011728 -0.000003337 0.000019125 13 1 -0.000012416 0.000034219 0.000064233 14 1 0.000004309 -0.000051714 0.000005765 15 6 -0.000002096 -0.000013849 0.000028375 16 6 0.000090741 -0.000093311 -0.000067317 17 6 0.000085563 0.000115593 -0.000077783 18 6 -0.000012998 0.000008836 -0.000006041 19 1 -0.000016881 -0.000018472 -0.000020786 20 1 0.000015166 0.000003633 -0.000004169 21 8 -0.000026307 0.000048367 0.000022990 22 8 -0.000025100 -0.000046687 0.000023067 23 8 -0.000094848 0.000011042 0.000058574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167873 RMS 0.000051108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181545 RMS 0.000031825 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07479 0.00102 0.00389 0.00801 0.00877 Eigenvalues --- 0.01175 0.01536 0.01855 0.02002 0.02343 Eigenvalues --- 0.02716 0.02817 0.03194 0.03473 0.03712 Eigenvalues --- 0.03923 0.04216 0.04850 0.05093 0.05333 Eigenvalues --- 0.06372 0.06875 0.07196 0.07359 0.07879 Eigenvalues --- 0.08226 0.08717 0.09240 0.09468 0.10925 Eigenvalues --- 0.11378 0.12685 0.13043 0.15108 0.15188 Eigenvalues --- 0.15767 0.20641 0.22364 0.24967 0.25080 Eigenvalues --- 0.27957 0.30153 0.31192 0.31259 0.31430 Eigenvalues --- 0.31538 0.31627 0.32873 0.33379 0.33441 Eigenvalues --- 0.33810 0.33867 0.33899 0.33979 0.35800 Eigenvalues --- 0.37836 0.43427 0.46567 0.53371 0.55660 Eigenvalues --- 0.64577 0.94931 1.01967 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57879 0.55167 -0.14572 0.14385 -0.13182 D83 R13 D67 D47 D38 1 0.12577 -0.12110 -0.12077 0.11917 -0.11860 RFO step: Lambda0=1.808563257D-09 Lambda=-7.24902368D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093218 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00002 0.00000 -0.00008 -0.00008 2.63247 R2 2.64052 -0.00004 0.00000 -0.00010 -0.00010 2.64042 R3 2.07996 -0.00003 0.00000 -0.00009 -0.00009 2.07988 R4 2.81696 -0.00010 0.00000 -0.00030 -0.00030 2.81666 R5 2.08326 -0.00003 0.00000 -0.00010 -0.00010 2.08316 R6 4.08577 0.00000 0.00000 0.00032 0.00032 4.08609 R7 2.87755 0.00018 0.00000 0.00056 0.00056 2.87811 R8 2.12804 0.00000 0.00000 0.00002 0.00002 2.12805 R9 2.12106 0.00002 0.00000 0.00004 0.00004 2.12110 R10 2.81634 0.00014 0.00000 0.00044 0.00044 2.81678 R11 2.12794 0.00006 0.00000 0.00014 0.00014 2.12808 R12 2.12092 0.00007 0.00000 0.00022 0.00022 2.12113 R13 2.63263 -0.00009 0.00000 -0.00023 -0.00023 2.63241 R14 2.08312 0.00002 0.00000 0.00006 0.00006 2.08318 R15 4.08691 -0.00001 0.00000 -0.00033 -0.00033 4.08658 R16 2.07992 -0.00002 0.00000 -0.00005 -0.00005 2.07987 R17 2.81454 -0.00010 0.00000 -0.00032 -0.00032 2.81422 R18 2.30658 -0.00006 0.00000 -0.00005 -0.00005 2.30652 R19 2.66257 -0.00004 0.00000 -0.00006 -0.00006 2.66251 R20 2.66146 0.00010 0.00000 0.00024 0.00024 2.66170 R21 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R22 2.81439 -0.00010 0.00000 -0.00024 -0.00024 2.81415 R23 2.06533 -0.00001 0.00000 0.00000 0.00000 2.06532 R24 2.30658 -0.00006 0.00000 -0.00006 -0.00006 2.30652 R25 2.66267 -0.00006 0.00000 -0.00012 -0.00012 2.66255 A1 2.06320 0.00004 0.00000 0.00008 0.00008 2.06328 A2 2.10724 -0.00003 0.00000 -0.00007 -0.00007 2.10717 A3 2.10013 -0.00002 0.00000 -0.00003 -0.00003 2.10010 A4 2.09323 0.00000 0.00000 -0.00020 -0.00020 2.09303 A5 2.09376 0.00002 0.00000 0.00018 0.00018 2.09394 A6 1.68885 -0.00004 0.00000 -0.00020 -0.00020 1.68865 A7 2.02904 -0.00003 0.00000 -0.00004 -0.00004 2.02900 A8 1.65481 0.00005 0.00000 0.00045 0.00045 1.65526 A9 1.71121 0.00000 0.00000 -0.00009 -0.00009 1.71112 A10 1.98204 0.00000 0.00000 -0.00004 -0.00004 1.98200 A11 1.87581 -0.00002 0.00000 -0.00038 -0.00038 1.87543 A12 1.92135 -0.00002 0.00000 -0.00010 -0.00010 1.92124 A13 1.90368 0.00002 0.00000 0.00016 0.00016 1.90383 A14 1.91859 0.00003 0.00000 0.00035 0.00035 1.91893 A15 1.85768 0.00000 0.00000 0.00002 0.00002 1.85770 A16 1.98204 -0.00005 0.00000 -0.00009 -0.00009 1.98194 A17 1.90377 0.00002 0.00000 0.00004 0.00004 1.90380 A18 1.91883 0.00002 0.00000 0.00008 0.00008 1.91891 A19 1.87537 0.00001 0.00000 0.00009 0.00009 1.87546 A20 1.92127 0.00002 0.00000 0.00008 0.00008 1.92135 A21 1.85787 -0.00002 0.00000 -0.00020 -0.00020 1.85767 A22 2.09285 -0.00002 0.00000 0.00013 0.00013 2.09298 A23 2.02904 0.00001 0.00000 0.00011 0.00011 2.02915 A24 1.65511 0.00002 0.00000 -0.00009 -0.00009 1.65502 A25 2.09405 0.00000 0.00000 -0.00018 -0.00018 2.09387 A26 1.68896 -0.00002 0.00000 -0.00017 -0.00017 1.68879 A27 1.71100 0.00000 0.00000 0.00013 0.00013 1.71112 A28 2.06314 0.00002 0.00000 0.00014 0.00014 2.06328 A29 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A30 2.10730 -0.00002 0.00000 -0.00013 -0.00013 2.10717 A31 2.35200 0.00000 0.00000 0.00002 0.00002 2.35202 A32 1.90278 -0.00001 0.00000 -0.00007 -0.00007 1.90271 A33 2.02836 0.00002 0.00000 0.00005 0.00005 2.02842 A34 1.74597 0.00002 0.00000 -0.00022 -0.00022 1.74575 A35 1.87736 0.00000 0.00000 0.00021 0.00021 1.87757 A36 1.54723 -0.00002 0.00000 -0.00038 -0.00038 1.54685 A37 1.86744 -0.00002 0.00000 0.00000 0.00000 1.86745 A38 2.10315 -0.00001 0.00000 0.00004 0.00004 2.10319 A39 2.20158 0.00003 0.00000 0.00017 0.00017 2.20174 A40 1.87777 -0.00001 0.00000 -0.00020 -0.00020 1.87757 A41 1.74496 0.00000 0.00000 0.00035 0.00035 1.74531 A42 1.54674 0.00001 0.00000 0.00007 0.00007 1.54681 A43 1.86751 0.00000 0.00000 0.00001 0.00001 1.86751 A44 2.20174 0.00001 0.00000 0.00002 0.00002 2.20176 A45 2.10346 -0.00001 0.00000 -0.00013 -0.00013 2.10333 A46 2.35205 0.00000 0.00000 0.00001 0.00001 2.35206 A47 1.90278 -0.00002 0.00000 -0.00009 -0.00009 1.90269 A48 2.02832 0.00002 0.00000 0.00008 0.00008 2.02840 A49 1.88422 0.00005 0.00000 0.00016 0.00016 1.88437 D1 0.58744 0.00002 0.00000 0.00039 0.00039 0.58783 D2 -2.95388 0.00001 0.00000 0.00022 0.00022 -2.95367 D3 -1.14993 -0.00001 0.00000 0.00003 0.00003 -1.14990 D4 -2.72363 0.00002 0.00000 0.00026 0.00026 -2.72337 D5 0.01824 0.00001 0.00000 0.00008 0.00008 0.01832 D6 1.82219 -0.00002 0.00000 -0.00010 -0.00010 1.82209 D7 -0.00039 0.00000 0.00000 0.00030 0.00030 -0.00009 D8 2.97230 0.00000 0.00000 0.00035 0.00035 2.97265 D9 -2.97323 0.00001 0.00000 0.00044 0.00044 -2.97279 D10 -0.00054 0.00001 0.00000 0.00049 0.00049 -0.00005 D11 -0.56044 0.00001 0.00000 -0.00159 -0.00159 -0.56203 D12 1.54676 0.00002 0.00000 -0.00169 -0.00169 1.54507 D13 -2.72004 -0.00001 0.00000 -0.00194 -0.00194 -2.72198 D14 2.96656 0.00001 0.00000 -0.00147 -0.00147 2.96509 D15 -1.20943 0.00002 0.00000 -0.00157 -0.00157 -1.21100 D16 0.80696 -0.00001 0.00000 -0.00182 -0.00182 0.80514 D17 1.19630 -0.00001 0.00000 -0.00160 -0.00160 1.19470 D18 -2.97969 0.00000 0.00000 -0.00170 -0.00170 -2.98138 D19 -0.96330 -0.00003 0.00000 -0.00194 -0.00194 -0.96524 D20 -0.94171 -0.00001 0.00000 -0.00074 -0.00074 -0.94245 D21 1.00530 -0.00003 0.00000 -0.00077 -0.00077 1.00454 D22 -3.04935 0.00000 0.00000 -0.00069 -0.00069 -3.05004 D23 -3.05264 -0.00002 0.00000 -0.00059 -0.00059 -3.05323 D24 -1.10563 -0.00003 0.00000 -0.00062 -0.00062 -1.10624 D25 1.12291 -0.00001 0.00000 -0.00054 -0.00054 1.12237 D26 1.18147 0.00000 0.00000 -0.00063 -0.00063 1.18084 D27 3.12848 -0.00002 0.00000 -0.00065 -0.00065 3.12783 D28 -0.92617 0.00001 0.00000 -0.00058 -0.00058 -0.92674 D29 -0.00242 0.00000 0.00000 0.00213 0.00213 -0.00029 D30 2.08851 0.00000 0.00000 0.00221 0.00221 2.09072 D31 -2.16361 0.00000 0.00000 0.00203 0.00203 -2.16158 D32 -2.09386 0.00002 0.00000 0.00253 0.00253 -2.09133 D33 -0.00293 0.00002 0.00000 0.00261 0.00261 -0.00031 D34 2.02814 0.00001 0.00000 0.00244 0.00244 2.03058 D35 2.15868 0.00000 0.00000 0.00222 0.00222 2.16091 D36 -2.03357 -0.00001 0.00000 0.00231 0.00231 -2.03126 D37 -0.00250 -0.00001 0.00000 0.00213 0.00213 -0.00037 D38 0.56415 -0.00001 0.00000 -0.00168 -0.00168 0.56247 D39 -2.96302 -0.00001 0.00000 -0.00157 -0.00157 -2.96458 D40 -1.19284 0.00000 0.00000 -0.00145 -0.00145 -1.19429 D41 -1.54285 -0.00001 0.00000 -0.00173 -0.00173 -1.54458 D42 1.21317 0.00000 0.00000 -0.00162 -0.00162 1.21155 D43 2.98335 0.00000 0.00000 -0.00150 -0.00150 2.98185 D44 2.72401 0.00000 0.00000 -0.00158 -0.00158 2.72242 D45 -0.80316 0.00000 0.00000 -0.00147 -0.00147 -0.80463 D46 0.96702 0.00001 0.00000 -0.00135 -0.00135 0.96567 D47 -0.58821 0.00001 0.00000 0.00036 0.00036 -0.58784 D48 2.72301 0.00000 0.00000 0.00030 0.00030 2.72331 D49 2.95335 0.00000 0.00000 0.00018 0.00018 2.95353 D50 -0.01861 0.00000 0.00000 0.00012 0.00012 -0.01849 D51 1.14950 0.00002 0.00000 0.00018 0.00018 1.14968 D52 -1.82246 0.00001 0.00000 0.00012 0.00012 -1.82234 D53 1.10794 0.00000 0.00000 -0.00061 -0.00061 1.10733 D54 3.05473 0.00000 0.00000 -0.00052 -0.00052 3.05421 D55 -1.12067 -0.00001 0.00000 -0.00061 -0.00061 -1.12129 D56 -1.00269 0.00001 0.00000 -0.00069 -0.00069 -1.00338 D57 0.94410 0.00001 0.00000 -0.00061 -0.00061 0.94350 D58 3.05188 0.00000 0.00000 -0.00070 -0.00070 3.05119 D59 -3.12614 0.00002 0.00000 -0.00050 -0.00050 -3.12664 D60 -1.17935 0.00001 0.00000 -0.00041 -0.00041 -1.17976 D61 0.92843 0.00000 0.00000 -0.00050 -0.00050 0.92793 D62 -1.20207 0.00000 0.00000 -0.00018 -0.00018 -1.20225 D63 3.12638 0.00000 0.00000 -0.00032 -0.00032 3.12606 D64 0.44529 -0.00001 0.00000 -0.00076 -0.00076 0.44453 D65 1.94965 -0.00001 0.00000 -0.00022 -0.00022 1.94943 D66 -0.00509 -0.00001 0.00000 -0.00036 -0.00036 -0.00544 D67 -2.68618 -0.00002 0.00000 -0.00080 -0.00080 -2.68698 D68 0.00884 0.00000 0.00000 0.00022 0.00022 0.00906 D69 -3.12474 0.00000 0.00000 0.00019 0.00019 -3.12455 D70 -0.00147 -0.00001 0.00000 0.00082 0.00082 -0.00066 D71 -1.86337 -0.00001 0.00000 0.00050 0.00050 -1.86287 D72 1.77102 0.00000 0.00000 0.00076 0.00076 1.77178 D73 1.86137 0.00000 0.00000 0.00065 0.00065 1.86202 D74 -0.00053 0.00001 0.00000 0.00034 0.00034 -0.00019 D75 -2.64933 0.00001 0.00000 0.00060 0.00060 -2.64873 D76 -1.77421 0.00000 0.00000 0.00108 0.00108 -1.77314 D77 2.64708 0.00000 0.00000 0.00076 0.00076 2.64784 D78 -0.00172 0.00001 0.00000 0.00102 0.00102 -0.00070 D79 1.20279 0.00001 0.00000 0.00008 0.00008 1.20287 D80 -1.94881 0.00000 0.00000 -0.00014 -0.00014 -1.94895 D81 -3.12560 0.00000 0.00000 0.00001 0.00001 -3.12559 D82 0.00599 -0.00001 0.00000 -0.00022 -0.00022 0.00577 D83 -0.44344 0.00000 0.00000 -0.00019 -0.00019 -0.44363 D84 2.68814 0.00000 0.00000 -0.00041 -0.00041 2.68773 D85 -0.00917 0.00000 0.00000 -0.00001 -0.00001 -0.00918 D86 3.12450 0.00000 0.00000 -0.00019 -0.00019 3.12432 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004787 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-3.615503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908762 -0.701631 -1.422440 2 6 0 -1.328688 -1.357817 -0.267602 3 6 0 -2.399677 -0.760163 0.579402 4 6 0 -2.399649 0.762865 0.576063 5 6 0 -1.328314 1.356707 -0.273296 6 6 0 -0.908520 0.695613 -1.425338 7 1 0 -0.438510 -1.259164 -2.246693 8 1 0 -1.175511 -2.444663 -0.165106 9 1 0 -3.387742 -1.129154 0.184798 10 1 0 -3.387600 1.130133 0.179529 11 1 0 -1.174622 2.443904 -0.175308 12 1 0 -0.438038 1.249565 -2.251866 13 1 0 -2.316259 1.148069 1.627048 14 1 0 -2.315909 -1.140774 1.632009 15 6 0 1.457948 -1.139161 0.180759 16 6 0 0.294614 -0.702597 1.001641 17 6 0 0.294473 0.705912 0.999320 18 6 0 1.457827 1.140084 0.177263 19 1 0 -0.098937 -1.346064 1.792567 20 1 0 -0.099749 1.351912 1.787831 21 8 0 1.930268 -2.219577 -0.134494 22 8 0 1.930203 2.219559 -0.141109 23 8 0 2.130326 -0.000256 -0.304958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393043 0.000000 3 C 2.496723 1.490511 0.000000 4 C 2.891627 2.521115 1.523032 0.000000 5 C 2.394434 2.714531 2.521121 1.490576 0.000000 6 C 1.397247 2.394466 2.891680 2.496717 1.393009 7 H 1.100623 2.172314 3.475915 3.987809 3.395413 8 H 2.165688 1.102362 2.211428 3.512276 3.805978 9 H 2.985185 2.120532 1.126117 2.170058 3.260460 10 H 3.473658 3.260205 2.170047 1.126131 2.120623 11 H 3.394174 3.805961 3.512320 2.211593 1.102370 12 H 2.171796 3.395439 3.987870 3.475914 2.172282 13 H 3.834295 3.293093 2.178502 1.122455 2.151946 14 H 3.391543 2.151798 1.122436 2.178503 3.292862 15 C 2.891885 2.830933 3.896643 4.319147 3.768127 16 C 2.706341 2.162268 2.727784 3.096409 2.915492 17 C 3.048586 2.915257 3.095829 2.727762 2.162527 18 C 3.398781 3.768565 4.318911 3.896339 2.830638 19 H 3.377481 2.399317 2.666169 3.349737 3.617199 20 H 3.895816 3.616314 3.348258 2.665501 2.399508 21 O 3.467428 3.373594 4.624712 5.305472 4.840189 22 O 4.270233 4.840867 5.305256 4.624274 3.373414 23 O 3.313118 3.716065 4.677657 4.677523 3.715446 6 7 8 9 10 6 C 0.000000 7 H 2.171793 0.000000 8 H 3.394231 2.506308 0.000000 9 H 3.474025 3.824528 2.597492 0.000000 10 H 2.985003 4.504711 4.217970 2.259292 0.000000 11 H 2.165619 4.306415 4.888578 4.218332 2.597918 12 H 1.100620 2.508735 4.306479 4.505152 3.824377 13 H 3.391682 4.932198 4.173828 2.900674 1.800945 14 H 3.834114 4.310796 2.496048 1.800939 2.900902 15 C 3.397958 3.082771 2.959572 4.845703 5.350610 16 C 3.048401 3.376227 2.560735 3.795910 4.194456 17 C 2.706708 3.864633 3.666452 4.193999 3.796009 18 C 2.892315 3.902313 4.461177 5.350611 4.845437 19 H 3.895995 4.054439 2.489662 3.667181 4.421396 20 H 3.377765 4.817661 4.402864 4.419989 3.666849 21 O 4.268879 3.315854 3.114076 5.438033 6.292764 22 O 3.468430 4.705933 5.603660 6.292904 5.437709 23 O 3.312713 3.457470 4.113787 5.653613 5.653318 11 12 13 14 15 11 H 0.000000 12 H 2.506211 0.000000 13 H 2.496200 4.310915 0.000000 14 H 4.173589 4.931998 2.288848 0.000000 15 C 4.460445 3.901082 4.644116 4.043282 0.000000 16 C 3.666651 3.864327 3.260790 2.721065 1.489222 17 C 2.560978 3.376735 2.721299 3.259546 2.329810 18 C 2.958723 3.083335 4.042977 4.643240 2.279248 19 H 4.403804 4.817646 3.341348 2.232239 2.250472 20 H 2.490324 4.055128 2.231662 3.339031 3.348813 21 O 5.602683 4.703943 5.698864 4.723809 1.220560 22 O 3.113107 3.317340 4.723019 5.697829 3.406997 23 O 4.112592 3.456732 4.982310 4.982130 1.408941 16 17 18 19 20 16 C 0.000000 17 C 1.408511 0.000000 18 C 2.329836 1.489186 0.000000 19 H 1.092930 2.234864 3.348679 0.000000 20 H 2.234866 1.092921 2.250521 2.697980 0.000000 21 O 2.503476 3.538339 3.407010 2.931597 4.535618 22 O 3.538364 2.503461 1.220560 4.535435 2.931608 23 O 2.360152 2.360120 1.408960 3.343713 3.343854 21 22 23 21 O 0.000000 22 O 4.439141 0.000000 23 O 2.234830 2.234833 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 -0.846224 0.699392 1.435699 2 6 0 -1.303674 1.357314 0.296205 3 6 0 -2.401732 0.760864 -0.516284 4 6 0 -2.401532 -0.762168 -0.515293 5 6 0 -1.303001 -1.357216 0.297705 6 6 0 -0.845830 -0.697855 1.436437 7 1 0 -0.349324 1.255700 2.245009 8 1 0 -1.153972 2.444330 0.190433 9 1 0 -3.376397 1.129157 -0.089050 10 1 0 -3.375988 -1.130135 -0.087267 11 1 0 -1.152547 -2.444247 0.193076 12 1 0 -0.348579 -1.253034 2.246303 13 1 0 -2.352498 -1.145748 -1.569033 14 1 0 -2.352406 1.143100 -1.570479 15 6 0 1.466840 1.139603 -0.243272 16 6 0 0.277332 0.704194 -1.026389 17 6 0 0.277326 -0.704317 -1.026234 18 6 0 1.466927 -1.139645 -0.243283 19 1 0 -0.141869 1.348839 -1.803048 20 1 0 -0.142415 -1.349140 -1.802441 21 8 0 1.949160 2.219576 0.058047 22 8 0 1.949495 -2.219565 0.057828 23 8 0 2.154771 0.000014 0.218470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577613 0.8581723 0.6510010 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6266166266 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 -0.000006 -0.000105 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) = -0.515047670438E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010291 0.000007666 -0.000009677 2 6 -0.000003404 -0.000006855 0.000000069 3 6 -0.000009808 0.000044906 0.000015173 4 6 0.000012021 -0.000021622 -0.000005230 5 6 -0.000047452 0.000007000 0.000056228 6 6 0.000011464 -0.000024863 -0.000020042 7 1 0.000002478 -0.000004788 -0.000004801 8 1 0.000006333 -0.000004819 -0.000002929 9 1 -0.000002073 0.000011013 0.000002149 10 1 0.000011041 -0.000008895 0.000001710 11 1 -0.000003422 -0.000004834 0.000010521 12 1 0.000004389 0.000003704 -0.000007493 13 1 0.000002070 -0.000010083 -0.000019950 14 1 -0.000002928 0.000010123 -0.000001088 15 6 0.000001029 0.000007252 0.000002803 16 6 -0.000007689 0.000028912 0.000010396 17 6 -0.000020394 -0.000023210 -0.000002780 18 6 0.000005904 -0.000015380 0.000008776 19 1 -0.000013403 0.000004044 -0.000001170 20 1 -0.000000122 -0.000002439 0.000002371 21 8 0.000012140 -0.000016023 -0.000002847 22 8 0.000007199 0.000018009 -0.000009207 23 8 0.000024335 0.000001182 -0.000022983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056228 RMS 0.000015133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050389 RMS 0.000008892 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07463 -0.00068 0.00661 0.00793 0.00882 Eigenvalues --- 0.01189 0.01493 0.01820 0.01998 0.02349 Eigenvalues --- 0.02704 0.02825 0.03159 0.03468 0.03693 Eigenvalues --- 0.03897 0.04124 0.04810 0.05094 0.05327 Eigenvalues --- 0.06178 0.06829 0.07159 0.07357 0.07799 Eigenvalues --- 0.08217 0.08727 0.09203 0.09479 0.10843 Eigenvalues --- 0.11295 0.12600 0.13037 0.15107 0.15175 Eigenvalues --- 0.15767 0.20654 0.22392 0.24966 0.25084 Eigenvalues --- 0.28026 0.30257 0.31192 0.31273 0.31440 Eigenvalues --- 0.31583 0.31629 0.33054 0.33379 0.33487 Eigenvalues --- 0.33811 0.33870 0.33902 0.34056 0.35834 Eigenvalues --- 0.37991 0.43429 0.46619 0.53551 0.55710 Eigenvalues --- 0.64716 0.94932 1.02057 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57706 0.55308 -0.14736 0.14588 -0.13021 D83 D67 R13 D47 D38 1 0.12650 -0.12246 -0.11942 0.11896 -0.11880 RFO step: Lambda0=3.782335556D-11 Lambda=-6.83328172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06870680 RMS(Int)= 0.00245113 Iteration 2 RMS(Cart)= 0.00311576 RMS(Int)= 0.00059105 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00059104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00001 0.00000 0.00442 0.00465 2.63712 R2 2.64042 -0.00001 0.00000 0.00036 0.00085 2.64127 R3 2.07988 0.00001 0.00000 0.00134 0.00134 2.08122 R4 2.81666 0.00003 0.00000 0.00568 0.00564 2.82230 R5 2.08316 0.00001 0.00000 0.00131 0.00131 2.08447 R6 4.08609 0.00000 0.00000 -0.00805 -0.00822 4.07788 R7 2.87811 -0.00005 0.00000 -0.01563 -0.01566 2.86246 R8 2.12805 0.00000 0.00000 0.00074 0.00074 2.12879 R9 2.12110 0.00000 0.00000 -0.00278 -0.00278 2.11832 R10 2.81678 -0.00003 0.00000 -0.00966 -0.00965 2.80713 R11 2.12808 -0.00001 0.00000 -0.00411 -0.00411 2.12397 R12 2.12113 -0.00002 0.00000 -0.00446 -0.00446 2.11667 R13 2.63241 0.00004 0.00000 0.00706 0.00729 2.63969 R14 2.08318 0.00000 0.00000 -0.00087 -0.00087 2.08231 R15 4.08658 0.00000 0.00000 0.00582 0.00571 4.09229 R16 2.07987 0.00001 0.00000 0.00241 0.00241 2.08228 R17 2.81422 0.00003 0.00000 0.00548 0.00539 2.81961 R18 2.30652 0.00002 0.00000 0.00184 0.00184 2.30837 R19 2.66251 0.00001 0.00000 0.00310 0.00341 2.66592 R20 2.66170 -0.00003 0.00000 -0.00645 -0.00727 2.65443 R21 2.06534 0.00000 0.00000 0.00031 0.00031 2.06565 R22 2.81415 0.00003 0.00000 0.00760 0.00748 2.82163 R23 2.06532 0.00000 0.00000 0.00036 0.00036 2.06568 R24 2.30652 0.00002 0.00000 0.00168 0.00168 2.30820 R25 2.66255 0.00001 0.00000 0.00215 0.00244 2.66498 A1 2.06328 -0.00001 0.00000 -0.00676 -0.00750 2.05578 A2 2.10717 0.00000 0.00000 0.00422 0.00456 2.11172 A3 2.10010 0.00001 0.00000 0.00307 0.00345 2.10355 A4 2.09303 0.00000 0.00000 -0.01543 -0.01633 2.07670 A5 2.09394 -0.00001 0.00000 0.00076 0.00096 2.09490 A6 1.68865 0.00000 0.00000 0.01163 0.01178 1.70043 A7 2.02900 0.00001 0.00000 0.00841 0.00905 2.03805 A8 1.65526 -0.00001 0.00000 0.01309 0.01249 1.66775 A9 1.71112 0.00000 0.00000 -0.00891 -0.00858 1.70254 A10 1.98200 0.00000 0.00000 -0.00084 -0.00404 1.97796 A11 1.87543 0.00001 0.00000 -0.00531 -0.00450 1.87093 A12 1.92124 0.00001 0.00000 0.01269 0.01375 1.93499 A13 1.90383 -0.00001 0.00000 -0.00893 -0.00801 1.89582 A14 1.91893 -0.00001 0.00000 -0.00106 -0.00015 1.91878 A15 1.85770 0.00000 0.00000 0.00336 0.00289 1.86059 A16 1.98194 0.00001 0.00000 0.00525 0.00216 1.98411 A17 1.90380 0.00000 0.00000 -0.00100 -0.00011 1.90369 A18 1.91891 -0.00001 0.00000 -0.00325 -0.00238 1.91654 A19 1.87546 0.00000 0.00000 0.00891 0.00985 1.88531 A20 1.92135 0.00000 0.00000 -0.00852 -0.00760 1.91375 A21 1.85767 0.00000 0.00000 -0.00144 -0.00188 1.85579 A22 2.09298 0.00000 0.00000 0.01596 0.01490 2.10789 A23 2.02915 0.00000 0.00000 -0.00993 -0.00934 2.01981 A24 1.65502 0.00000 0.00000 -0.01242 -0.01283 1.64219 A25 2.09387 0.00000 0.00000 0.00236 0.00258 2.09645 A26 1.68879 0.00000 0.00000 -0.01205 -0.01192 1.67687 A27 1.71112 0.00000 0.00000 0.00308 0.00338 1.71451 A28 2.06328 0.00000 0.00000 0.00173 0.00097 2.06425 A29 2.10011 0.00000 0.00000 -0.00049 -0.00016 2.09994 A30 2.10717 0.00000 0.00000 -0.00024 0.00015 2.10732 A31 2.35202 0.00000 0.00000 0.00057 0.00074 2.35276 A32 1.90271 0.00001 0.00000 0.00158 0.00124 1.90395 A33 2.02842 -0.00001 0.00000 -0.00217 -0.00199 2.02643 A34 1.74575 0.00000 0.00000 -0.03186 -0.03088 1.71487 A35 1.87757 0.00000 0.00000 0.01490 0.01329 1.89086 A36 1.54685 0.00000 0.00000 0.00393 0.00453 1.55137 A37 1.86745 0.00000 0.00000 0.00161 0.00174 1.86919 A38 2.10319 0.00000 0.00000 0.00984 0.00984 2.11303 A39 2.20174 -0.00001 0.00000 -0.00597 -0.00605 2.19569 A40 1.87757 0.00000 0.00000 -0.01454 -0.01620 1.86137 A41 1.74531 0.00001 0.00000 0.03831 0.03917 1.78448 A42 1.54681 -0.00001 0.00000 -0.01172 -0.01109 1.53572 A43 1.86751 0.00000 0.00000 -0.00170 -0.00144 1.86607 A44 2.20176 0.00000 0.00000 0.00155 0.00134 2.20310 A45 2.10333 0.00000 0.00000 -0.00399 -0.00400 2.09934 A46 2.35206 0.00000 0.00000 -0.00078 -0.00060 2.35146 A47 1.90269 0.00001 0.00000 0.00301 0.00263 1.90532 A48 2.02840 -0.00001 0.00000 -0.00222 -0.00203 2.02637 A49 1.88437 -0.00002 0.00000 -0.00453 -0.00447 1.87990 D1 0.58783 -0.00001 0.00000 0.01883 0.01834 0.60617 D2 -2.95367 0.00000 0.00000 0.00293 0.00296 -2.95071 D3 -1.14990 0.00000 0.00000 -0.00020 0.00039 -1.14950 D4 -2.72337 0.00000 0.00000 0.02261 0.02200 -2.70136 D5 0.01832 0.00000 0.00000 0.00671 0.00663 0.02494 D6 1.82209 0.00000 0.00000 0.00358 0.00406 1.82615 D7 -0.00009 0.00000 0.00000 0.02331 0.02312 0.02303 D8 2.97265 0.00000 0.00000 0.02988 0.02965 3.00230 D9 -2.97279 0.00000 0.00000 0.01942 0.01936 -2.95343 D10 -0.00005 0.00000 0.00000 0.02599 0.02588 0.02583 D11 -0.56203 0.00000 0.00000 -0.11164 -0.11143 -0.67346 D12 1.54507 0.00000 0.00000 -0.12708 -0.12702 1.41805 D13 -2.72198 0.00000 0.00000 -0.11940 -0.11888 -2.84086 D14 2.96509 0.00000 0.00000 -0.09487 -0.09499 2.87010 D15 -1.21100 -0.00001 0.00000 -0.11030 -0.11057 -1.32157 D16 0.80514 0.00000 0.00000 -0.10262 -0.10244 0.70270 D17 1.19470 0.00000 0.00000 -0.09317 -0.09360 1.10110 D18 -2.98138 -0.00001 0.00000 -0.10860 -0.10919 -3.09057 D19 -0.96524 0.00000 0.00000 -0.10092 -0.10105 -1.06629 D20 -0.94245 0.00000 0.00000 -0.06459 -0.06457 -1.00703 D21 1.00454 0.00001 0.00000 -0.07120 -0.07138 0.93315 D22 -3.05004 0.00000 0.00000 -0.07290 -0.07315 -3.12319 D23 -3.05323 0.00000 0.00000 -0.05327 -0.05245 -3.10568 D24 -1.10624 0.00001 0.00000 -0.05989 -0.05926 -1.16550 D25 1.12237 0.00000 0.00000 -0.06158 -0.06103 1.06134 D26 1.18084 0.00000 0.00000 -0.06303 -0.06276 1.11809 D27 3.12783 0.00000 0.00000 -0.06965 -0.06956 3.05827 D28 -0.92674 0.00000 0.00000 -0.07135 -0.07133 -0.99808 D29 -0.00029 0.00000 0.00000 0.14551 0.14540 0.14510 D30 2.09072 0.00000 0.00000 0.15952 0.15928 2.25000 D31 -2.16158 0.00000 0.00000 0.15537 0.15560 -2.00597 D32 -2.09133 -0.00001 0.00000 0.15905 0.15918 -1.93215 D33 -0.00031 0.00000 0.00000 0.17306 0.17306 0.17275 D34 2.03058 0.00000 0.00000 0.16890 0.16938 2.19996 D35 2.16091 0.00000 0.00000 0.16074 0.16038 2.32129 D36 -2.03126 0.00000 0.00000 0.17475 0.17426 -1.85700 D37 -0.00037 0.00000 0.00000 0.17060 0.17059 0.17021 D38 0.56247 0.00000 0.00000 -0.10981 -0.10991 0.45256 D39 -2.96458 0.00000 0.00000 -0.08652 -0.08644 -3.05102 D40 -1.19429 0.00000 0.00000 -0.09134 -0.09086 -1.28514 D41 -1.54458 0.00000 0.00000 -0.11802 -0.11806 -1.66264 D42 1.21155 0.00000 0.00000 -0.09472 -0.09458 1.11697 D43 2.98185 0.00000 0.00000 -0.09955 -0.09900 2.88284 D44 2.72242 0.00000 0.00000 -0.11680 -0.11727 2.60516 D45 -0.80463 0.00000 0.00000 -0.09351 -0.09379 -0.89842 D46 0.96567 0.00000 0.00000 -0.09833 -0.09821 0.86746 D47 -0.58784 0.00000 0.00000 0.01997 0.02027 -0.56757 D48 2.72331 0.00000 0.00000 0.01340 0.01375 2.73706 D49 2.95353 0.00000 0.00000 -0.00164 -0.00177 2.95176 D50 -0.01849 0.00000 0.00000 -0.00821 -0.00829 -0.02679 D51 1.14968 0.00000 0.00000 0.00158 0.00097 1.15066 D52 -1.82234 0.00000 0.00000 -0.00499 -0.00555 -1.82789 D53 1.10733 0.00000 0.00000 -0.06495 -0.06559 1.04174 D54 3.05421 0.00000 0.00000 -0.05566 -0.05653 2.99768 D55 -1.12129 0.00000 0.00000 -0.05902 -0.05973 -1.18102 D56 -1.00338 -0.00001 0.00000 -0.07686 -0.07658 -1.07996 D57 0.94350 0.00000 0.00000 -0.06757 -0.06752 0.87598 D58 3.05119 0.00000 0.00000 -0.07093 -0.07072 2.98046 D59 -3.12664 -0.00001 0.00000 -0.07712 -0.07717 3.07938 D60 -1.17976 0.00000 0.00000 -0.06784 -0.06810 -1.24786 D61 0.92793 0.00000 0.00000 -0.07119 -0.07131 0.85662 D62 -1.20225 0.00000 0.00000 -0.01791 -0.01879 -1.22105 D63 3.12606 0.00000 0.00000 -0.02191 -0.02153 3.10453 D64 0.44453 0.00000 0.00000 -0.03034 -0.03024 0.41429 D65 1.94943 0.00000 0.00000 -0.01628 -0.01736 1.93206 D66 -0.00544 0.00000 0.00000 -0.02027 -0.02010 -0.02554 D67 -2.68698 0.00000 0.00000 -0.02870 -0.02881 -2.71579 D68 0.00906 0.00000 0.00000 0.00939 0.00904 0.01809 D69 -3.12455 0.00000 0.00000 0.01067 0.01016 -3.11440 D70 -0.00066 0.00001 0.00000 0.08771 0.08753 0.08687 D71 -1.86287 0.00000 0.00000 0.05124 0.05078 -1.81209 D72 1.77178 0.00000 0.00000 0.06112 0.06048 1.83226 D73 1.86202 0.00001 0.00000 0.05863 0.05887 1.92089 D74 -0.00019 0.00000 0.00000 0.02216 0.02212 0.02193 D75 -2.64873 0.00000 0.00000 0.03204 0.03182 -2.61691 D76 -1.77314 0.00001 0.00000 0.07326 0.07368 -1.69945 D77 2.64784 0.00000 0.00000 0.03679 0.03693 2.68477 D78 -0.00070 0.00000 0.00000 0.04667 0.04664 0.04594 D79 1.20287 0.00000 0.00000 -0.01760 -0.01669 1.18618 D80 -1.94895 0.00000 0.00000 -0.01616 -0.01510 -1.96405 D81 -3.12559 0.00000 0.00000 -0.01864 -0.01899 3.13861 D82 0.00577 0.00000 0.00000 -0.01720 -0.01740 -0.01163 D83 -0.44363 0.00000 0.00000 -0.02602 -0.02624 -0.46987 D84 2.68773 0.00000 0.00000 -0.02458 -0.02465 2.66308 D85 -0.00918 0.00000 0.00000 0.00446 0.00476 -0.00442 D86 3.12432 0.00000 0.00000 0.00560 0.00602 3.13034 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.303636 0.001800 NO RMS Displacement 0.068664 0.001200 NO Predicted change in Energy=-1.943037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885101 -0.683349 -1.429048 2 6 0 -1.296448 -1.353154 -0.275972 3 6 0 -2.415677 -0.782909 0.531913 4 6 0 -2.379842 0.728639 0.623547 5 6 0 -1.364106 1.356032 -0.260349 6 6 0 -0.934516 0.713467 -1.423875 7 1 0 -0.390219 -1.222520 -2.252045 8 1 0 -1.106563 -2.434387 -0.168234 9 1 0 -3.377378 -1.090310 0.032257 10 1 0 -3.387616 1.137772 0.340206 11 1 0 -1.247255 2.446725 -0.155746 12 1 0 -0.499235 1.288539 -2.256942 13 1 0 -2.200253 1.040473 1.684265 14 1 0 -2.432681 -1.227932 1.560615 15 6 0 1.442621 -1.156011 0.239844 16 6 0 0.276998 -0.657805 1.026861 17 6 0 0.309896 0.745333 0.970245 18 6 0 1.479942 1.118619 0.121055 19 1 0 -0.155887 -1.255284 1.833388 20 1 0 -0.054508 1.431635 1.739072 21 8 0 1.903895 -2.259016 -0.010668 22 8 0 1.966433 2.173517 -0.256370 23 8 0 2.136672 -0.054769 -0.303997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395504 0.000000 3 C 2.489567 1.493496 0.000000 4 C 2.905358 2.513312 1.514747 0.000000 5 C 2.398828 2.710076 2.511682 1.485468 0.000000 6 C 1.397699 2.391569 2.873689 2.506219 1.396864 7 H 1.101335 2.177885 3.470758 4.004329 3.400624 8 H 2.169062 1.103054 2.220668 3.500413 3.800274 9 H 2.917614 2.119990 1.126507 2.157146 3.181740 10 H 3.565014 3.310192 2.161118 1.123958 2.122004 11 H 3.398502 3.802099 3.502659 2.200425 1.101911 12 H 2.173164 3.396813 3.967538 3.485311 2.176911 13 H 3.793930 3.223173 2.167728 1.120096 2.140150 14 H 3.410229 2.163275 1.120965 2.170036 3.336859 15 C 2.902913 2.794178 3.887284 4.279060 3.799772 16 C 2.717097 2.157920 2.740644 3.023853 2.899253 17 C 3.037393 2.921822 3.155378 2.712041 2.165547 18 C 3.353109 3.738400 4.354361 3.911843 2.879313 19 H 3.391512 2.399971 2.650213 3.216464 3.558440 20 H 3.898721 3.654842 3.454933 2.673159 2.391327 21 O 3.503288 3.336640 4.596954 5.261056 4.879624 22 O 4.203344 4.804601 5.344599 4.663907 3.429400 23 O 3.285112 3.670545 4.685383 4.676854 3.774613 6 7 8 9 10 6 C 0.000000 7 H 2.174896 0.000000 8 H 3.393408 2.514764 0.000000 9 H 3.367715 3.762795 2.646382 0.000000 10 H 3.051183 4.612498 4.268727 2.249286 0.000000 11 H 2.170285 4.311884 4.883155 4.133205 2.557435 12 H 1.101897 2.513430 4.311813 4.379847 3.887243 13 H 3.371878 4.887934 4.086877 2.941936 1.796049 14 H 3.862734 4.325281 2.490591 1.802019 2.828048 15 C 3.451622 3.094065 2.880818 4.824914 5.348150 16 C 3.058474 3.393421 2.549262 3.811924 4.138235 17 C 2.698405 3.840021 3.662391 4.224381 3.771280 18 C 2.894921 3.822308 4.404264 5.336741 4.872527 19 H 3.884844 4.092280 2.510092 3.694495 4.289567 20 H 3.360716 4.804816 4.437427 4.507204 3.626678 21 O 4.346192 3.370616 3.019675 5.409210 6.297727 22 O 3.451133 4.590163 5.539300 6.268348 5.485847 23 O 3.358051 3.397604 4.024870 5.620512 5.688138 11 12 13 14 15 11 H 0.000000 12 H 2.513156 0.000000 13 H 2.504275 4.299781 0.000000 14 H 4.225427 4.964331 2.283631 0.000000 15 C 4.513495 3.997571 4.492375 4.094823 0.000000 16 C 3.655136 3.895403 3.074590 2.819982 1.492073 17 C 2.566576 3.371128 2.626363 3.429874 2.330592 18 C 3.045996 3.098530 3.999196 4.784062 2.278035 19 H 4.341959 4.829051 3.077689 2.293239 2.259307 20 H 2.458330 4.023231 2.181797 3.572234 3.344397 21 O 5.665226 4.837967 5.532039 4.726305 1.221535 22 O 3.226850 3.296209 4.734039 5.850085 3.406812 23 O 4.210750 3.544923 4.895065 5.072679 1.410746 16 17 18 19 20 16 C 0.000000 17 C 1.404665 0.000000 18 C 2.328785 1.493142 0.000000 19 H 1.093095 2.228102 3.353123 0.000000 20 H 2.232241 1.093113 2.251775 2.690485 0.000000 21 O 2.507416 3.539651 3.406684 2.941211 4.529662 22 O 3.537974 2.507670 1.221448 4.541807 2.935366 23 O 2.364999 2.366636 1.410249 3.356409 3.344368 21 22 23 21 O 0.000000 22 O 4.439778 0.000000 23 O 2.235828 2.235288 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 -0.820124 0.612410 1.470544 2 6 0 -1.263562 1.337392 0.363659 3 6 0 -2.411844 0.811314 -0.433349 4 6 0 -2.389151 -0.694485 -0.596165 5 6 0 -1.349957 -1.367727 0.224466 6 6 0 -0.879100 -0.782368 1.402124 7 1 0 -0.295583 1.110023 2.301313 8 1 0 -1.069925 2.421459 0.300172 9 1 0 -3.355000 1.100135 0.110765 10 1 0 -3.390098 -1.111084 -0.299802 11 1 0 -1.243867 -2.452957 0.065631 12 1 0 -0.421323 -1.397928 2.193138 13 1 0 -2.245640 -0.957471 -1.675451 14 1 0 -2.458693 1.303893 -1.439199 15 6 0 1.456243 1.150127 -0.248733 16 6 0 0.262744 0.695280 -1.020068 17 6 0 0.287968 -0.709125 -1.029743 18 6 0 1.481995 -1.127732 -0.236937 19 1 0 -0.191640 1.331973 -1.783621 20 1 0 -0.105427 -1.356918 -1.817462 21 8 0 1.932712 2.237816 0.037724 22 8 0 1.973165 -2.201620 0.075238 23 8 0 2.159865 0.021100 0.220752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588956 0.8559234 0.6504555 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5380305045 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.013280 0.000148 0.000317 Ang= -1.52 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) = -0.509332181722E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583467 0.000450098 0.001854902 2 6 -0.000933208 -0.000150220 -0.000450423 3 6 0.000803886 -0.005433918 -0.002079946 4 6 -0.001607915 0.002690037 0.001228918 5 6 0.005064189 -0.000028441 -0.005844867 6 6 -0.001487291 0.001697157 0.002126489 7 1 -0.000327514 0.000398451 0.000695112 8 1 -0.000605665 0.000685907 0.000015883 9 1 -0.000093327 -0.001320816 0.000097562 10 1 -0.001265407 0.000816524 -0.000722168 11 1 0.000477919 0.000460830 -0.000855345 12 1 -0.000174932 -0.000316292 0.001108260 13 1 -0.000395596 0.001080257 0.002488300 14 1 0.000964075 -0.000864684 0.000137826 15 6 0.000249451 -0.000529611 0.000072361 16 6 0.002100366 -0.004476502 -0.001239813 17 6 0.002205471 0.003783414 -0.001886547 18 6 0.000122222 0.001138473 -0.000332526 19 1 0.000686477 -0.000468918 -0.000161229 20 1 0.000277838 0.000297677 -0.000110726 21 8 -0.001277868 0.001979747 0.000489893 22 8 -0.001020882 -0.001959153 0.000992307 23 8 -0.003178821 0.000069985 0.002375777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005844867 RMS 0.001773470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006108825 RMS 0.001053859 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 27 29 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07471 0.00093 0.00479 0.00811 0.00871 Eigenvalues --- 0.01224 0.01497 0.01804 0.02000 0.02351 Eigenvalues --- 0.02688 0.02828 0.03162 0.03465 0.03718 Eigenvalues --- 0.03877 0.04115 0.04816 0.05101 0.05345 Eigenvalues --- 0.06198 0.06868 0.07156 0.07355 0.07723 Eigenvalues --- 0.08230 0.08737 0.09190 0.09470 0.10807 Eigenvalues --- 0.11261 0.12557 0.13102 0.15136 0.15179 Eigenvalues --- 0.15776 0.20610 0.22422 0.24966 0.25088 Eigenvalues --- 0.28105 0.30158 0.31192 0.31271 0.31446 Eigenvalues --- 0.31590 0.31626 0.33210 0.33379 0.33540 Eigenvalues --- 0.33812 0.33872 0.33903 0.34125 0.35893 Eigenvalues --- 0.38081 0.43422 0.46750 0.53535 0.55715 Eigenvalues --- 0.64717 0.94932 1.02099 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57375 0.55596 -0.14766 0.14476 -0.13250 D83 D67 D47 R13 D38 1 0.12948 -0.12391 0.12088 -0.11849 -0.11843 RFO step: Lambda0=1.205649450D-08 Lambda=-8.91048314D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03325508 RMS(Int)= 0.00068622 Iteration 2 RMS(Cart)= 0.00081167 RMS(Int)= 0.00015178 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00015178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 -0.00132 0.00000 -0.00511 -0.00505 2.63207 R2 2.64127 0.00032 0.00000 -0.00106 -0.00094 2.64033 R3 2.08122 -0.00086 0.00000 -0.00180 -0.00180 2.07942 R4 2.82230 -0.00255 0.00000 -0.00622 -0.00623 2.81607 R5 2.08447 -0.00078 0.00000 -0.00179 -0.00179 2.08268 R6 4.07788 0.00016 0.00000 0.00790 0.00784 4.08572 R7 2.86246 0.00611 0.00000 0.01896 0.01896 2.88142 R8 2.12879 0.00040 0.00000 0.00017 0.00017 2.12896 R9 2.11832 0.00046 0.00000 0.00210 0.00210 2.12042 R10 2.80713 0.00436 0.00000 0.01241 0.01241 2.81954 R11 2.12397 0.00161 0.00000 0.00456 0.00456 2.12853 R12 2.11667 0.00259 0.00000 0.00626 0.00626 2.12294 R13 2.63969 -0.00418 0.00000 -0.00921 -0.00916 2.63053 R14 2.08231 0.00043 0.00000 0.00107 0.00107 2.08338 R15 4.09229 -0.00002 0.00000 -0.00530 -0.00532 4.08697 R16 2.08228 -0.00107 0.00000 -0.00287 -0.00287 2.07942 R17 2.81961 -0.00323 0.00000 -0.00803 -0.00805 2.81156 R18 2.30837 -0.00237 0.00000 -0.00219 -0.00219 2.30618 R19 2.66592 -0.00174 0.00000 -0.00335 -0.00326 2.66266 R20 2.65443 0.00396 0.00000 0.00921 0.00899 2.66342 R21 2.06565 -0.00013 0.00000 -0.00065 -0.00065 2.06500 R22 2.82163 -0.00303 0.00000 -0.00783 -0.00787 2.81376 R23 2.06568 0.00002 0.00000 -0.00014 -0.00014 2.06554 R24 2.30820 -0.00241 0.00000 -0.00208 -0.00208 2.30612 R25 2.66498 -0.00170 0.00000 -0.00342 -0.00334 2.66164 A1 2.05578 0.00147 0.00000 0.00753 0.00735 2.06313 A2 2.11172 -0.00074 0.00000 -0.00450 -0.00443 2.10729 A3 2.10355 -0.00073 0.00000 -0.00336 -0.00326 2.10029 A4 2.07670 -0.00014 0.00000 0.00906 0.00880 2.08551 A5 2.09490 0.00071 0.00000 -0.00044 -0.00039 2.09451 A6 1.70043 -0.00092 0.00000 -0.00473 -0.00463 1.69580 A7 2.03805 -0.00063 0.00000 -0.00524 -0.00505 2.03300 A8 1.66775 0.00119 0.00000 -0.00880 -0.00896 1.65880 A9 1.70254 -0.00011 0.00000 0.00516 0.00518 1.70773 A10 1.97796 -0.00016 0.00000 0.00255 0.00165 1.97962 A11 1.87093 -0.00050 0.00000 0.00132 0.00151 1.87244 A12 1.93499 -0.00068 0.00000 -0.01131 -0.01102 1.92398 A13 1.89582 0.00063 0.00000 0.00871 0.00893 1.90475 A14 1.91878 0.00080 0.00000 0.00119 0.00145 1.92024 A15 1.86059 -0.00009 0.00000 -0.00227 -0.00242 1.85817 A16 1.98411 -0.00146 0.00000 -0.00133 -0.00220 1.98191 A17 1.90369 0.00057 0.00000 0.00027 0.00046 1.90415 A18 1.91654 0.00058 0.00000 0.00206 0.00236 1.91889 A19 1.88531 0.00019 0.00000 -0.00676 -0.00649 1.87882 A20 1.91375 0.00058 0.00000 0.00505 0.00530 1.91905 A21 1.85579 -0.00040 0.00000 0.00066 0.00054 1.85632 A22 2.10789 -0.00043 0.00000 -0.00865 -0.00899 2.09890 A23 2.01981 0.00046 0.00000 0.00712 0.00729 2.02710 A24 1.64219 0.00022 0.00000 0.00906 0.00902 1.65121 A25 2.09645 -0.00007 0.00000 -0.00356 -0.00350 2.09296 A26 1.67687 -0.00012 0.00000 0.00629 0.00638 1.68325 A27 1.71451 0.00003 0.00000 -0.00152 -0.00153 1.71298 A28 2.06425 0.00066 0.00000 0.00025 0.00005 2.06430 A29 2.09994 0.00000 0.00000 0.00028 0.00035 2.10029 A30 2.10732 -0.00068 0.00000 -0.00178 -0.00168 2.10564 A31 2.35276 -0.00017 0.00000 -0.00012 -0.00008 2.35268 A32 1.90395 -0.00047 0.00000 -0.00207 -0.00215 1.90180 A33 2.02643 0.00064 0.00000 0.00220 0.00224 2.02867 A34 1.71487 0.00028 0.00000 0.00944 0.00964 1.72451 A35 1.89086 -0.00030 0.00000 -0.00633 -0.00661 1.88425 A36 1.55137 -0.00004 0.00000 0.00094 0.00104 1.55242 A37 1.86919 -0.00051 0.00000 -0.00075 -0.00073 1.86846 A38 2.11303 -0.00033 0.00000 -0.00649 -0.00647 2.10656 A39 2.19569 0.00088 0.00000 0.00520 0.00518 2.20087 A40 1.86137 -0.00001 0.00000 0.00862 0.00832 1.86969 A41 1.78448 -0.00031 0.00000 -0.01805 -0.01790 1.76658 A42 1.53572 0.00031 0.00000 0.00546 0.00556 1.54127 A43 1.86607 -0.00017 0.00000 0.00044 0.00052 1.86659 A44 2.20310 0.00047 0.00000 0.00077 0.00068 2.20378 A45 2.09934 -0.00031 0.00000 -0.00013 -0.00011 2.09922 A46 2.35146 0.00013 0.00000 0.00026 0.00031 2.35178 A47 1.90532 -0.00078 0.00000 -0.00292 -0.00303 1.90229 A48 2.02637 0.00065 0.00000 0.00264 0.00269 2.02907 A49 1.87990 0.00194 0.00000 0.00559 0.00561 1.88551 D1 0.60617 0.00057 0.00000 -0.00852 -0.00868 0.59749 D2 -2.95071 0.00028 0.00000 -0.00065 -0.00067 -2.95137 D3 -1.14950 -0.00024 0.00000 0.00239 0.00249 -1.14702 D4 -2.70136 0.00047 0.00000 -0.01104 -0.01123 -2.71259 D5 0.02494 0.00018 0.00000 -0.00317 -0.00321 0.02173 D6 1.82615 -0.00034 0.00000 -0.00013 -0.00006 1.82609 D7 0.02303 0.00019 0.00000 -0.01045 -0.01055 0.01248 D8 3.00230 -0.00006 0.00000 -0.01927 -0.01937 2.98293 D9 -2.95343 0.00029 0.00000 -0.00782 -0.00790 -2.96133 D10 0.02583 0.00004 0.00000 -0.01664 -0.01671 0.00912 D11 -0.67346 0.00045 0.00000 0.05917 0.05924 -0.61423 D12 1.41805 0.00080 0.00000 0.07243 0.07243 1.49048 D13 -2.84086 0.00004 0.00000 0.06449 0.06462 -2.77624 D14 2.87010 0.00042 0.00000 0.05056 0.05055 2.92065 D15 -1.32157 0.00077 0.00000 0.06383 0.06374 -1.25783 D16 0.70270 0.00001 0.00000 0.05588 0.05593 0.75864 D17 1.10110 0.00004 0.00000 0.05044 0.05039 1.15150 D18 -3.09057 0.00039 0.00000 0.06371 0.06359 -3.02698 D19 -1.06629 -0.00037 0.00000 0.05577 0.05578 -1.01051 D20 -1.00703 -0.00049 0.00000 0.02335 0.02336 -0.98367 D21 0.93315 -0.00102 0.00000 0.02463 0.02461 0.95776 D22 -3.12319 -0.00016 0.00000 0.02916 0.02909 -3.09410 D23 -3.10568 -0.00042 0.00000 0.01678 0.01700 -3.08868 D24 -1.16550 -0.00095 0.00000 0.01805 0.01825 -1.14725 D25 1.06134 -0.00009 0.00000 0.02259 0.02273 1.08407 D26 1.11809 0.00001 0.00000 0.02300 0.02307 1.14115 D27 3.05827 -0.00053 0.00000 0.02427 0.02432 3.08258 D28 -0.99808 0.00033 0.00000 0.02880 0.02880 -0.96928 D29 0.14510 -0.00002 0.00000 -0.07694 -0.07695 0.06815 D30 2.25000 -0.00034 0.00000 -0.08626 -0.08634 2.16365 D31 -2.00597 -0.00017 0.00000 -0.08415 -0.08410 -2.09008 D32 -1.93215 0.00028 0.00000 -0.08610 -0.08604 -2.01819 D33 0.17275 -0.00004 0.00000 -0.09542 -0.09544 0.07731 D34 2.19996 0.00013 0.00000 -0.09332 -0.09320 2.10676 D35 2.32129 -0.00041 0.00000 -0.08902 -0.08909 2.23220 D36 -1.85700 -0.00073 0.00000 -0.09834 -0.09849 -1.95549 D37 0.17021 -0.00056 0.00000 -0.09623 -0.09624 0.07397 D38 0.45256 0.00000 0.00000 0.05917 0.05908 0.51164 D39 -3.05102 -0.00014 0.00000 0.04362 0.04354 -3.00748 D40 -1.28514 0.00008 0.00000 0.04768 0.04770 -1.23745 D41 -1.66264 0.00009 0.00000 0.06448 0.06448 -1.59816 D42 1.11697 -0.00006 0.00000 0.04893 0.04893 1.16590 D43 2.88284 0.00017 0.00000 0.05299 0.05309 2.93593 D44 2.60516 0.00015 0.00000 0.06474 0.06463 2.66979 D45 -0.89842 0.00001 0.00000 0.04919 0.04908 -0.84934 D46 0.86746 0.00023 0.00000 0.05325 0.05324 0.92069 D47 -0.56757 -0.00006 0.00000 -0.01270 -0.01265 -0.58022 D48 2.73706 0.00013 0.00000 -0.00405 -0.00400 2.73306 D49 2.95176 -0.00001 0.00000 0.00141 0.00134 2.95310 D50 -0.02679 0.00018 0.00000 0.01007 0.00999 -0.01680 D51 1.15066 0.00004 0.00000 0.00018 0.00007 1.15073 D52 -1.82789 0.00023 0.00000 0.00884 0.00872 -1.81917 D53 1.04174 0.00029 0.00000 0.02572 0.02550 1.06724 D54 2.99768 -0.00003 0.00000 0.02185 0.02159 3.01927 D55 -1.18102 -0.00031 0.00000 0.02141 0.02119 -1.15983 D56 -1.07996 0.00071 0.00000 0.03204 0.03207 -1.04789 D57 0.87598 0.00039 0.00000 0.02817 0.02817 0.90415 D58 2.98046 0.00011 0.00000 0.02773 0.02777 3.00823 D59 3.07938 0.00081 0.00000 0.03456 0.03451 3.11389 D60 -1.24786 0.00049 0.00000 0.03069 0.03061 -1.21726 D61 0.85662 0.00021 0.00000 0.03024 0.03020 0.88682 D62 -1.22105 -0.00008 0.00000 0.00914 0.00899 -1.21206 D63 3.10453 0.00029 0.00000 0.01251 0.01258 3.11711 D64 0.41429 -0.00002 0.00000 0.01485 0.01486 0.42915 D65 1.93206 -0.00018 0.00000 0.00708 0.00687 1.93894 D66 -0.02554 0.00018 0.00000 0.01045 0.01047 -0.01508 D67 -2.71579 -0.00012 0.00000 0.01278 0.01275 -2.70304 D68 0.01809 -0.00014 0.00000 -0.00509 -0.00516 0.01294 D69 -3.11440 -0.00022 0.00000 -0.00671 -0.00682 -3.12121 D70 0.08687 -0.00049 0.00000 -0.03527 -0.03534 0.05153 D71 -1.81209 -0.00006 0.00000 -0.01876 -0.01890 -1.83099 D72 1.83226 0.00011 0.00000 -0.02090 -0.02106 1.81121 D73 1.92089 -0.00052 0.00000 -0.02750 -0.02746 1.89343 D74 0.02193 -0.00009 0.00000 -0.01099 -0.01102 0.01091 D75 -2.61691 0.00008 0.00000 -0.01313 -0.01318 -2.63008 D76 -1.69945 -0.00063 0.00000 -0.03398 -0.03391 -1.73336 D77 2.68477 -0.00020 0.00000 -0.01747 -0.01746 2.66731 D78 0.04594 -0.00003 0.00000 -0.01961 -0.01962 0.02632 D79 1.18618 0.00022 0.00000 0.00877 0.00892 1.19510 D80 -1.96405 0.00021 0.00000 0.00613 0.00630 -1.95775 D81 3.13861 0.00002 0.00000 0.01095 0.01090 -3.13368 D82 -0.01163 0.00001 0.00000 0.00831 0.00827 -0.00336 D83 -0.46987 0.00012 0.00000 0.01323 0.01316 -0.45672 D84 2.66308 0.00011 0.00000 0.01059 0.01053 2.67361 D85 -0.00442 0.00010 0.00000 -0.00174 -0.00170 -0.00612 D86 3.13034 0.00010 0.00000 -0.00384 -0.00379 3.12655 Item Value Threshold Converged? Maximum Force 0.006109 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.160043 0.001800 NO RMS Displacement 0.033254 0.001200 NO Predicted change in Energy=-5.150396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897170 -0.686777 -1.425288 2 6 0 -1.310625 -1.354992 -0.275276 3 6 0 -2.405651 -0.778155 0.554702 4 6 0 -2.392690 0.745871 0.600903 5 6 0 -1.345169 1.359803 -0.266253 6 6 0 -0.922613 0.710190 -1.422610 7 1 0 -0.413748 -1.232284 -2.249646 8 1 0 -1.136417 -2.438587 -0.174727 9 1 0 -3.380897 -1.125860 0.110614 10 1 0 -3.392237 1.133590 0.255515 11 1 0 -1.209552 2.449383 -0.166872 12 1 0 -0.466964 1.275966 -2.249119 13 1 0 -2.266542 1.096063 1.660856 14 1 0 -2.363945 -1.194430 1.595872 15 6 0 1.444557 -1.151774 0.215471 16 6 0 0.284536 -0.678374 1.017859 17 6 0 0.304761 0.730457 0.982371 18 6 0 1.469891 1.126838 0.144271 19 1 0 -0.129458 -1.296392 1.818337 20 1 0 -0.069214 1.402258 1.759263 21 8 0 1.907078 -2.245761 -0.064870 22 8 0 1.952453 2.190975 -0.207862 23 8 0 2.128784 -0.034705 -0.303492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392833 0.000000 3 C 2.490829 1.490197 0.000000 4 C 2.897329 2.520354 1.524781 0.000000 5 C 2.394275 2.715030 2.523777 1.492036 0.000000 6 C 1.397201 2.394140 2.885192 2.501401 1.392017 7 H 1.100382 2.171999 3.469622 3.994363 3.394157 8 H 2.165637 1.102106 2.213607 3.510071 3.805223 9 H 2.953082 2.118358 1.126596 2.172628 3.234925 10 H 3.516276 3.287535 2.172011 1.126371 2.124595 11 H 3.393625 3.807261 3.516862 2.211616 1.102476 12 H 2.171666 3.395550 3.979866 3.480236 2.170260 13 H 3.818113 3.266506 2.180739 1.123410 2.152263 14 H 3.396550 2.153245 1.122078 2.180725 3.321072 15 C 2.896894 2.805914 3.883139 4.298149 3.784527 16 C 2.713940 2.162070 2.731588 3.061024 2.908444 17 C 3.041383 2.922370 3.131316 2.724335 2.162731 18 C 3.369821 3.750569 4.337888 3.908092 2.854359 19 H 3.388527 2.404539 2.654505 3.282561 3.588710 20 H 3.897556 3.644568 3.415274 2.677906 2.394280 21 O 3.484964 3.345348 4.597539 5.280258 4.859810 22 O 4.228940 4.819347 5.328255 4.650021 3.401259 23 O 3.292419 3.684221 4.674432 4.676640 3.743579 6 7 8 9 10 6 C 0.000000 7 H 2.171667 0.000000 8 H 3.393777 2.506533 0.000000 9 H 3.430017 3.792905 2.615790 0.000000 10 H 3.015694 4.554623 4.246678 2.264120 0.000000 11 H 2.164256 4.304175 4.888523 4.192147 2.583377 12 H 1.100379 2.508815 4.306876 4.452877 3.853658 13 H 3.385677 4.913865 4.140084 2.929502 1.800994 14 H 3.849189 4.311927 2.487925 1.801356 2.876389 15 C 3.428369 3.088135 2.910252 4.826662 5.349679 16 C 3.056340 3.386887 2.557287 3.802464 4.169297 17 C 2.700147 3.848966 3.668611 4.217813 3.789278 18 C 2.890120 3.852842 4.427964 5.348451 4.863405 19 H 3.893482 4.078408 2.508163 3.676582 4.358090 20 H 3.366239 4.809455 4.430725 4.480699 3.657310 21 O 4.311410 3.344640 3.051576 5.408110 6.293282 22 O 3.454612 4.635352 5.565525 6.288676 5.467951 23 O 3.334415 3.418505 4.056694 5.631934 5.670897 11 12 13 14 15 11 H 0.000000 12 H 2.502818 0.000000 13 H 2.507846 4.307986 0.000000 14 H 4.209188 4.948268 2.293484 0.000000 15 C 4.489857 3.952473 4.573201 4.051175 0.000000 16 C 3.663161 3.880380 3.173337 2.759504 1.487812 17 C 2.562930 3.366849 2.684326 3.347173 2.330250 18 C 3.004222 3.082526 4.032605 4.711023 2.279866 19 H 4.374755 4.824431 3.211817 2.247848 2.251137 20 H 2.471201 4.030047 2.220740 3.469189 3.346323 21 O 5.636325 4.775938 5.618275 4.701596 1.220378 22 O 3.172811 3.295080 4.742452 5.774575 3.407513 23 O 4.163393 3.498748 4.945320 5.013697 1.409018 16 17 18 19 20 16 C 0.000000 17 C 1.409423 0.000000 18 C 2.329596 1.488979 0.000000 19 H 1.092749 2.235061 3.351485 0.000000 20 H 2.236928 1.093039 2.247865 2.699968 0.000000 21 O 2.502328 3.538644 3.407242 2.931765 4.532243 22 O 3.538009 2.502930 1.220349 4.538894 2.928958 23 O 2.358290 2.359232 1.408480 3.345693 3.339314 21 22 23 21 O 0.000000 22 O 4.439271 0.000000 23 O 2.234918 2.234701 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 -0.832525 0.643429 1.455790 2 6 0 -1.280376 1.345108 0.339072 3 6 0 -2.403581 0.794963 -0.471137 4 6 0 -2.397541 -0.727167 -0.560817 5 6 0 -1.324861 -1.368236 0.254389 6 6 0 -0.863017 -0.752827 1.414425 7 1 0 -0.320896 1.164036 2.279224 8 1 0 -1.105635 2.430655 0.263643 9 1 0 -3.362792 1.132505 0.013832 10 1 0 -3.386835 -1.121884 -0.194473 11 1 0 -1.196393 -2.454912 0.119908 12 1 0 -0.383036 -1.343039 2.209474 13 1 0 -2.306802 -1.047466 -1.633768 14 1 0 -2.393906 1.240510 -1.500921 15 6 0 1.456853 1.148604 -0.245839 16 6 0 0.269943 0.701243 -1.023462 17 6 0 0.286281 -0.708076 -1.028505 18 6 0 1.476348 -1.131170 -0.239969 19 1 0 -0.167381 1.342826 -1.792370 20 1 0 -0.114881 -1.356563 -1.811619 21 8 0 1.932046 2.232964 0.050265 22 8 0 1.966194 -2.206147 0.066178 23 8 0 2.153436 0.015447 0.218981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574139 0.8584507 0.6511279 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6429127021 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005007 0.000026 -0.000727 Ang= 0.58 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) = -0.514074592721E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260413 -0.000016157 -0.000449405 2 6 -0.000391915 0.000010362 0.000158475 3 6 -0.000103971 0.001228280 0.000221273 4 6 0.000240524 -0.000505677 -0.000303111 5 6 -0.000866411 0.000030578 0.001468534 6 6 0.000203838 -0.000417290 -0.000453887 7 1 0.000108039 -0.000031739 -0.000164985 8 1 -0.000088310 -0.000154267 0.000083343 9 1 0.000106638 0.000228482 0.000222122 10 1 0.000424274 -0.000268595 -0.000088626 11 1 -0.000085315 -0.000051205 0.000052285 12 1 0.000099020 0.000051287 -0.000250038 13 1 -0.000118925 -0.000235030 -0.000528974 14 1 0.000136835 0.000232971 0.000046183 15 6 0.000133805 0.000471909 -0.000106280 16 6 -0.000329254 0.000965631 0.000229866 17 6 -0.000696826 -0.000985130 0.000500442 18 6 -0.000068218 -0.000190251 0.000068346 19 1 0.000032244 0.000017796 0.000059928 20 1 -0.000168283 -0.000159266 0.000065726 21 8 0.000210970 -0.000477617 -0.000191543 22 8 0.000252081 0.000333293 -0.000148227 23 8 0.000708747 -0.000078367 -0.000491446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468534 RMS 0.000401670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357567 RMS 0.000237939 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 25 26 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07496 0.00000 0.00373 0.00840 0.00852 Eigenvalues --- 0.01216 0.01487 0.01818 0.01999 0.02355 Eigenvalues --- 0.02675 0.02822 0.03189 0.03473 0.03707 Eigenvalues --- 0.03871 0.04096 0.04831 0.05098 0.05327 Eigenvalues --- 0.06087 0.06835 0.07133 0.07357 0.07741 Eigenvalues --- 0.08224 0.08735 0.09196 0.09483 0.10792 Eigenvalues --- 0.11269 0.12551 0.13047 0.15112 0.15164 Eigenvalues --- 0.15766 0.20644 0.22436 0.24965 0.25092 Eigenvalues --- 0.28170 0.30255 0.31194 0.31275 0.31453 Eigenvalues --- 0.31606 0.31632 0.33272 0.33379 0.33603 Eigenvalues --- 0.33812 0.33872 0.33904 0.34237 0.35927 Eigenvalues --- 0.38152 0.43431 0.46794 0.53595 0.55761 Eigenvalues --- 0.64723 0.94933 1.02121 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57401 0.55609 -0.14842 0.14679 -0.13125 D83 D67 D47 R13 D38 1 0.13098 -0.12498 0.11910 -0.11865 -0.11678 RFO step: Lambda0=5.943527753D-08 Lambda=-5.31248195D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07854405 RMS(Int)= 0.00685716 Iteration 2 RMS(Cart)= 0.00673902 RMS(Int)= 0.00105933 Iteration 3 RMS(Cart)= 0.00005833 RMS(Int)= 0.00105771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 0.00043 0.00000 0.00471 0.00487 2.63695 R2 2.64033 -0.00015 0.00000 0.00104 0.00144 2.64177 R3 2.07942 0.00019 0.00000 0.00286 0.00286 2.08228 R4 2.81607 0.00023 0.00000 0.00243 0.00243 2.81849 R5 2.08268 0.00015 0.00000 0.00233 0.00233 2.08501 R6 4.08572 0.00008 0.00000 0.02076 0.02063 4.10635 R7 2.88142 -0.00136 0.00000 -0.01967 -0.01969 2.86173 R8 2.12896 -0.00025 0.00000 -0.00506 -0.00506 2.12389 R9 2.12042 -0.00004 0.00000 0.00185 0.00185 2.12227 R10 2.81954 -0.00098 0.00000 -0.01549 -0.01553 2.80401 R11 2.12853 -0.00044 0.00000 -0.00452 -0.00452 2.12401 R12 2.12294 -0.00059 0.00000 -0.01045 -0.01045 2.11249 R13 2.63053 0.00086 0.00000 0.01204 0.01224 2.64277 R14 2.08338 -0.00006 0.00000 -0.00088 -0.00088 2.08250 R15 4.08697 0.00000 0.00000 -0.02929 -0.02937 4.05760 R16 2.07942 0.00026 0.00000 0.00245 0.00245 2.08187 R17 2.81156 0.00078 0.00000 0.01053 0.01036 2.82192 R18 2.30618 0.00055 0.00000 0.00262 0.00262 2.30880 R19 2.66266 0.00024 0.00000 0.00319 0.00372 2.66638 R20 2.66342 -0.00099 0.00000 -0.01176 -0.01275 2.65067 R21 2.06500 0.00002 0.00000 -0.00021 -0.00021 2.06479 R22 2.81376 0.00067 0.00000 0.01031 0.01010 2.82386 R23 2.06554 0.00001 0.00000 0.00016 0.00016 2.06571 R24 2.30612 0.00043 0.00000 0.00217 0.00217 2.30829 R25 2.66164 0.00035 0.00000 0.00322 0.00373 2.66537 A1 2.06313 -0.00031 0.00000 -0.00096 -0.00227 2.06086 A2 2.10729 0.00022 0.00000 0.00389 0.00459 2.11188 A3 2.10029 0.00010 0.00000 -0.00336 -0.00270 2.09759 A4 2.08551 0.00004 0.00000 0.02351 0.02156 2.10707 A5 2.09451 -0.00012 0.00000 -0.00462 -0.00439 2.09012 A6 1.69580 0.00013 0.00000 -0.00001 0.00083 1.69663 A7 2.03300 0.00010 0.00000 -0.00957 -0.00815 2.02486 A8 1.65880 -0.00023 0.00000 -0.03594 -0.03683 1.62197 A9 1.70773 0.00003 0.00000 0.01215 0.01234 1.72006 A10 1.97962 0.00007 0.00000 0.00486 -0.00140 1.97821 A11 1.87244 0.00006 0.00000 0.01308 0.01497 1.88741 A12 1.92398 0.00010 0.00000 -0.00531 -0.00341 1.92056 A13 1.90475 -0.00013 0.00000 -0.00438 -0.00244 1.90231 A14 1.92024 -0.00015 0.00000 -0.00613 -0.00442 1.91582 A15 1.85817 0.00006 0.00000 -0.00207 -0.00302 1.85516 A16 1.98191 0.00034 0.00000 0.00716 0.00067 1.98257 A17 1.90415 -0.00011 0.00000 -0.00321 -0.00122 1.90293 A18 1.91889 -0.00018 0.00000 -0.00192 -0.00013 1.91876 A19 1.87882 -0.00007 0.00000 -0.01463 -0.01282 1.86600 A20 1.91905 -0.00011 0.00000 0.00386 0.00599 1.92504 A21 1.85632 0.00012 0.00000 0.00858 0.00763 1.86396 A22 2.09890 0.00006 0.00000 -0.01891 -0.02099 2.07791 A23 2.02710 -0.00006 0.00000 -0.00437 -0.00321 2.02389 A24 1.65121 -0.00007 0.00000 0.03000 0.02890 1.68011 A25 2.09296 -0.00001 0.00000 0.00658 0.00648 2.09943 A26 1.68325 0.00003 0.00000 0.01611 0.01702 1.70027 A27 1.71298 0.00006 0.00000 -0.00259 -0.00227 1.71070 A28 2.06430 -0.00015 0.00000 -0.00801 -0.00932 2.05498 A29 2.10029 -0.00002 0.00000 -0.00162 -0.00089 2.09940 A30 2.10564 0.00018 0.00000 0.01090 0.01147 2.11711 A31 2.35268 -0.00003 0.00000 -0.00016 0.00011 2.35279 A32 1.90180 0.00016 0.00000 0.00283 0.00229 1.90409 A33 2.02867 -0.00013 0.00000 -0.00266 -0.00239 2.02628 A34 1.72451 0.00002 0.00000 0.01923 0.02010 1.74461 A35 1.88425 0.00001 0.00000 -0.01861 -0.02014 1.86411 A36 1.55242 -0.00001 0.00000 -0.00765 -0.00708 1.54534 A37 1.86846 0.00009 0.00000 0.00128 0.00160 1.87005 A38 2.10656 0.00009 0.00000 -0.00071 -0.00054 2.10601 A39 2.20087 -0.00019 0.00000 0.00382 0.00336 2.20423 A40 1.86969 0.00008 0.00000 0.02208 0.02046 1.89015 A41 1.76658 0.00001 0.00000 -0.04324 -0.04213 1.72445 A42 1.54127 -0.00004 0.00000 0.01335 0.01376 1.55503 A43 1.86659 0.00001 0.00000 -0.00124 -0.00093 1.86566 A44 2.20378 -0.00013 0.00000 -0.00240 -0.00291 2.20087 A45 2.09922 0.00010 0.00000 0.00558 0.00583 2.10506 A46 2.35178 -0.00001 0.00000 -0.00165 -0.00137 2.35041 A47 1.90229 0.00023 0.00000 0.00444 0.00383 1.90612 A48 2.02907 -0.00022 0.00000 -0.00286 -0.00256 2.02651 A49 1.88551 -0.00049 0.00000 -0.00715 -0.00699 1.87853 D1 0.59749 -0.00015 0.00000 -0.02152 -0.02249 0.57500 D2 -2.95137 -0.00005 0.00000 0.00208 0.00170 -2.94967 D3 -1.14702 0.00003 0.00000 0.01524 0.01564 -1.13138 D4 -2.71259 -0.00014 0.00000 -0.02472 -0.02532 -2.73792 D5 0.02173 -0.00004 0.00000 -0.00112 -0.00113 0.02060 D6 1.82609 0.00004 0.00000 0.01204 0.01280 1.83889 D7 0.01248 -0.00006 0.00000 -0.03725 -0.03685 -0.02437 D8 2.98293 0.00001 0.00000 -0.02785 -0.02726 2.95567 D9 -2.96133 -0.00008 0.00000 -0.03480 -0.03477 -2.99610 D10 0.00912 -0.00001 0.00000 -0.02540 -0.02518 -0.01606 D11 -0.61423 0.00003 0.00000 0.15003 0.14994 -0.46429 D12 1.49048 -0.00005 0.00000 0.15653 0.15637 1.64684 D13 -2.77624 0.00011 0.00000 0.15860 0.15935 -2.61689 D14 2.92065 -0.00001 0.00000 0.12646 0.12609 3.04673 D15 -1.25783 -0.00009 0.00000 0.13296 0.13251 -1.12532 D16 0.75864 0.00006 0.00000 0.13503 0.13549 0.89413 D17 1.15150 0.00006 0.00000 0.13341 0.13257 1.28406 D18 -3.02698 -0.00002 0.00000 0.13991 0.13900 -2.88798 D19 -1.01051 0.00013 0.00000 0.14198 0.14198 -0.86854 D20 -0.98367 0.00023 0.00000 0.06398 0.06390 -0.91977 D21 0.95776 0.00034 0.00000 0.06779 0.06766 1.02543 D22 -3.09410 0.00013 0.00000 0.06462 0.06425 -3.02985 D23 -3.08868 0.00021 0.00000 0.04705 0.04874 -3.03994 D24 -1.14725 0.00031 0.00000 0.05086 0.05250 -1.09475 D25 1.08407 0.00011 0.00000 0.04769 0.04909 1.13316 D26 1.14115 0.00014 0.00000 0.06202 0.06247 1.20363 D27 3.08258 0.00025 0.00000 0.06583 0.06623 -3.13437 D28 -0.96928 0.00005 0.00000 0.06266 0.06282 -0.90646 D29 0.06815 -0.00013 0.00000 -0.20766 -0.20748 -0.13933 D30 2.16365 -0.00007 0.00000 -0.22385 -0.22414 1.93951 D31 -2.09008 -0.00010 0.00000 -0.21645 -0.21572 -2.30580 D32 -2.01819 -0.00016 0.00000 -0.22431 -0.22384 -2.24204 D33 0.07731 -0.00011 0.00000 -0.24049 -0.24051 -0.16320 D34 2.10676 -0.00013 0.00000 -0.23309 -0.23209 1.87467 D35 2.23220 -0.00007 0.00000 -0.21579 -0.21632 2.01588 D36 -1.95549 -0.00001 0.00000 -0.23197 -0.23299 -2.18847 D37 0.07397 -0.00003 0.00000 -0.22457 -0.22457 -0.15060 D38 0.51164 0.00010 0.00000 0.16279 0.16261 0.67425 D39 -3.00748 0.00008 0.00000 0.11741 0.11799 -2.88949 D40 -1.23745 0.00010 0.00000 0.12921 0.12978 -1.10767 D41 -1.59816 0.00007 0.00000 0.17254 0.17259 -1.42557 D42 1.16590 0.00005 0.00000 0.12716 0.12796 1.29386 D43 2.93593 0.00007 0.00000 0.13895 0.13976 3.07569 D44 2.66979 0.00002 0.00000 0.16842 0.16754 2.83732 D45 -0.84934 0.00001 0.00000 0.12304 0.12292 -0.72642 D46 0.92069 0.00003 0.00000 0.13484 0.13471 1.05540 D47 -0.58022 0.00006 0.00000 -0.03128 -0.02989 -0.61012 D48 2.73306 0.00000 0.00000 -0.03943 -0.03830 2.69476 D49 2.95310 0.00009 0.00000 0.01844 0.01913 2.97223 D50 -0.01680 0.00003 0.00000 0.01029 0.01072 -0.00608 D51 1.15073 0.00000 0.00000 0.00988 0.00946 1.16019 D52 -1.81917 -0.00006 0.00000 0.00173 0.00106 -1.81812 D53 1.06724 -0.00002 0.00000 0.05149 0.05018 1.11742 D54 3.01927 0.00002 0.00000 0.03978 0.03822 3.05750 D55 -1.15983 0.00011 0.00000 0.04474 0.04350 -1.11633 D56 -1.04789 -0.00008 0.00000 0.06273 0.06283 -0.98506 D57 0.90415 -0.00004 0.00000 0.05101 0.05087 0.95502 D58 3.00823 0.00006 0.00000 0.05598 0.05615 3.06438 D59 3.11389 -0.00009 0.00000 0.05267 0.05251 -3.11678 D60 -1.21726 -0.00005 0.00000 0.04096 0.04056 -1.17670 D61 0.88682 0.00005 0.00000 0.04593 0.04583 0.93266 D62 -1.21206 0.00004 0.00000 0.00099 0.00010 -1.21196 D63 3.11711 -0.00001 0.00000 0.01326 0.01357 3.13068 D64 0.42915 0.00006 0.00000 0.00349 0.00382 0.43297 D65 1.93894 0.00005 0.00000 0.00047 -0.00054 1.93839 D66 -0.01508 0.00000 0.00000 0.01274 0.01293 -0.00215 D67 -2.70304 0.00007 0.00000 0.00297 0.00318 -2.69986 D68 0.01294 0.00002 0.00000 0.00366 0.00343 0.01637 D69 -3.12121 0.00002 0.00000 0.00323 0.00291 -3.11830 D70 0.05153 -0.00004 0.00000 -0.07770 -0.07752 -0.02599 D71 -1.83099 -0.00009 0.00000 -0.03769 -0.03806 -1.86904 D72 1.81121 -0.00009 0.00000 -0.04336 -0.04398 1.76723 D73 1.89343 0.00002 0.00000 -0.06307 -0.06249 1.83094 D74 0.01091 -0.00002 0.00000 -0.02306 -0.02302 -0.01211 D75 -2.63008 -0.00003 0.00000 -0.02873 -0.02895 -2.65903 D76 -1.73336 0.00005 0.00000 -0.05420 -0.05338 -1.78674 D77 2.66731 0.00000 0.00000 -0.01419 -0.01392 2.65339 D78 0.02632 0.00000 0.00000 -0.01986 -0.01984 0.00648 D79 1.19510 -0.00004 0.00000 0.02868 0.02944 1.22454 D80 -1.95775 -0.00006 0.00000 0.01999 0.02089 -1.93687 D81 -3.13368 0.00006 0.00000 0.03484 0.03463 -3.09906 D82 -0.00336 0.00004 0.00000 0.02615 0.02607 0.02272 D83 -0.45672 -0.00002 0.00000 0.03753 0.03730 -0.41942 D84 2.67361 -0.00004 0.00000 0.02883 0.02874 2.70235 D85 -0.00612 -0.00003 0.00000 -0.01809 -0.01782 -0.02394 D86 3.12655 -0.00005 0.00000 -0.02498 -0.02460 3.10195 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.399547 0.001800 NO RMS Displacement 0.081086 0.001200 NO Predicted change in Energy=-5.016958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923952 -0.698383 -1.433808 2 6 0 -1.342013 -1.353002 -0.274552 3 6 0 -2.371404 -0.743114 0.615901 4 6 0 -2.413350 0.768612 0.537066 5 6 0 -1.306678 1.352649 -0.260362 6 6 0 -0.889925 0.699134 -1.424417 7 1 0 -0.478705 -1.257755 -2.272275 8 1 0 -1.209094 -2.444544 -0.183868 9 1 0 -3.375755 -1.152776 0.321548 10 1 0 -3.373146 1.083394 0.044084 11 1 0 -1.149278 2.437263 -0.145179 12 1 0 -0.404921 1.248639 -2.246919 13 1 0 -2.421114 1.203935 1.566674 14 1 0 -2.199603 -1.063434 1.678511 15 6 0 1.457952 -1.138280 0.159329 16 6 0 0.298424 -0.720504 1.002468 17 6 0 0.282629 0.681994 1.018206 18 6 0 1.444752 1.138614 0.197248 19 1 0 -0.090499 -1.380458 1.781609 20 1 0 -0.116863 1.312690 1.816675 21 8 0 1.934601 -2.211361 -0.178315 22 8 0 1.918691 2.227322 -0.089368 23 8 0 2.118421 0.012668 -0.320236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395412 0.000000 3 C 2.509667 1.491481 0.000000 4 C 2.873104 2.511520 1.514361 0.000000 5 C 2.393781 2.705918 2.508725 1.483817 0.000000 6 C 1.397962 2.395378 2.904782 2.484566 1.398496 7 H 1.101893 2.178364 3.491236 3.967545 3.398168 8 H 2.166272 1.103338 2.210308 3.506330 3.799216 9 H 3.049441 2.128740 1.123916 2.159722 3.301038 10 H 3.370081 3.187954 2.160229 1.123978 2.106057 11 H 3.397589 3.797366 3.491079 2.201757 1.102012 12 H 2.172886 3.396602 4.003732 3.466235 2.184122 13 H 3.855282 3.330540 2.167357 1.117882 2.145260 14 H 3.383353 2.152618 1.123059 2.169096 3.223973 15 C 2.899148 2.841507 3.876672 4.331963 3.744870 16 C 2.725827 2.172986 2.697763 3.128544 2.910164 17 C 3.061641 2.907213 3.039189 2.739946 2.147187 18 C 3.412574 3.767865 4.275420 3.890672 2.797425 19 H 3.390985 2.407248 2.639623 3.400446 3.621963 20 H 3.906590 3.602796 3.278894 2.684637 2.394022 21 O 3.469393 3.388545 4.618247 5.319463 4.818173 22 O 4.295100 4.846153 5.265530 4.613766 3.346237 23 O 3.316876 3.720449 4.648235 4.673689 3.678375 6 7 8 9 10 6 C 0.000000 7 H 2.171953 0.000000 8 H 3.394634 2.510653 0.000000 9 H 3.557712 3.889966 2.572651 0.000000 10 H 2.910420 4.384551 4.145048 2.253319 0.000000 11 H 2.173662 4.315943 4.882326 4.250107 2.610435 12 H 1.101677 2.507608 4.306097 4.603224 3.753180 13 H 3.397939 4.956854 4.224309 2.831212 1.799770 14 H 3.801325 4.313695 2.521315 1.797961 2.942350 15 C 3.375925 3.110887 2.989523 4.836450 5.318705 16 C 3.052428 3.408300 2.579209 3.761662 4.201544 17 C 2.709536 3.894807 3.666804 4.151564 3.804566 18 C 2.876397 3.942185 4.475172 5.338839 4.820648 19 H 3.904151 4.074278 2.499327 3.602294 4.457054 20 H 3.388031 4.843308 4.394536 4.351357 3.714571 21 O 4.242841 3.334378 3.152336 5.437862 6.251164 22 O 3.464973 4.760079 5.623015 6.294845 5.415710 23 O 3.277285 3.488480 4.138700 5.652974 5.606825 11 12 13 14 15 11 H 0.000000 12 H 2.526698 0.000000 13 H 2.463555 4.313991 0.000000 14 H 4.084594 4.896485 2.280907 0.000000 15 C 4.435638 3.867519 4.744865 3.961215 0.000000 16 C 3.658473 3.864030 3.379005 2.610512 1.493294 17 C 2.546526 3.384502 2.807750 3.105478 2.330761 18 C 2.921085 3.067140 4.101769 4.508268 2.277248 19 H 4.405511 4.820794 3.486696 2.135287 2.255692 20 H 2.485843 4.074294 2.320324 3.162730 3.351729 21 O 5.578630 4.660910 5.803575 4.675166 1.221762 22 O 3.075650 3.318436 4.756438 5.560110 3.406084 23 O 4.072734 3.406903 5.058351 4.878351 1.410986 16 17 18 19 20 16 C 0.000000 17 C 1.402675 0.000000 18 C 2.327825 1.494324 0.000000 19 H 1.092640 2.230631 3.348570 0.000000 20 H 2.229187 1.093126 2.256432 2.693506 0.000000 21 O 2.508780 3.540081 3.406367 2.938151 4.539540 22 O 3.536531 2.508279 1.221496 4.533595 2.934796 23 O 2.366321 2.368450 1.410453 3.352295 3.354540 21 22 23 21 O 0.000000 22 O 4.439603 0.000000 23 O 2.236121 2.235596 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 -0.856763 0.723432 1.436719 2 6 0 -1.310906 1.363063 0.282682 3 6 0 -2.371304 0.744466 -0.564318 4 6 0 -2.415618 -0.765814 -0.462449 5 6 0 -1.285026 -1.342630 0.306159 6 6 0 -0.827697 -0.674196 1.446263 7 1 0 -0.382077 1.292991 2.251854 8 1 0 -1.177454 2.452693 0.171988 9 1 0 -3.363967 1.162077 -0.242747 10 1 0 -3.359558 -1.069910 0.066540 11 1 0 -1.135131 -2.429361 0.201399 12 1 0 -0.317481 -1.213771 2.260037 13 1 0 -2.458998 -1.215715 -1.484881 14 1 0 -2.233811 1.048978 -1.636526 15 6 0 1.472387 1.131585 -0.240640 16 6 0 0.284131 0.706245 -1.038800 17 6 0 0.263175 -0.696264 -1.033877 18 6 0 1.450391 -1.145552 -0.245421 19 1 0 -0.128253 1.356512 -1.814013 20 1 0 -0.164689 -1.336744 -1.809533 21 8 0 1.963533 2.207550 0.065586 22 8 0 1.929974 -2.231857 0.040923 23 8 0 2.144594 -0.014913 0.233238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567450 0.8610371 0.6542211 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8898612124 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011952 -0.000364 0.002420 Ang= 1.40 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) = -0.508390583859E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409888 0.000437671 0.002505275 2 6 0.000983044 -0.000750165 -0.001281290 3 6 0.000319079 -0.005028587 -0.000538918 4 6 -0.002247603 0.002117045 0.001507370 5 6 0.004677105 0.001605884 -0.007299326 6 6 -0.000674608 0.000234733 0.002530117 7 1 -0.000499809 0.000038764 0.001172468 8 1 0.000175970 0.000720061 0.000055483 9 1 -0.000820100 -0.001090998 -0.000812875 10 1 -0.002294075 0.000980281 -0.000219031 11 1 0.001050983 0.000361808 -0.000704808 12 1 -0.000532616 -0.000003397 0.001314680 13 1 -0.000043444 0.001356490 0.002846022 14 1 -0.000529252 -0.000913676 0.000067218 15 6 0.000055068 -0.000976664 0.000240784 16 6 0.002445552 -0.006748746 -0.003846369 17 6 0.003020911 0.006412304 -0.002530880 18 6 0.000855170 0.000897335 0.000686755 19 1 0.000888668 -0.000539684 -0.000025080 20 1 0.000094589 0.000211328 -0.000023701 21 8 -0.001426656 0.002613646 0.001023530 22 8 -0.001431491 -0.001894841 0.000300748 23 8 -0.003656598 -0.000040594 0.003031826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299326 RMS 0.002163779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006452977 RMS 0.001271357 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 14 21 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07550 0.00121 0.00219 0.00801 0.00852 Eigenvalues --- 0.01237 0.01420 0.01816 0.01993 0.02357 Eigenvalues --- 0.02669 0.02799 0.03194 0.03478 0.03678 Eigenvalues --- 0.03911 0.04084 0.04845 0.05102 0.05336 Eigenvalues --- 0.06030 0.06836 0.07136 0.07382 0.07778 Eigenvalues --- 0.08211 0.08709 0.09250 0.09471 0.10781 Eigenvalues --- 0.11228 0.12616 0.12955 0.15054 0.15188 Eigenvalues --- 0.15770 0.20615 0.22472 0.24962 0.25093 Eigenvalues --- 0.28303 0.30310 0.31205 0.31278 0.31473 Eigenvalues --- 0.31626 0.31643 0.33372 0.33382 0.33750 Eigenvalues --- 0.33814 0.33872 0.33911 0.34667 0.36477 Eigenvalues --- 0.38294 0.43415 0.46775 0.53571 0.56023 Eigenvalues --- 0.64758 0.94935 1.02125 Eigenvectors required to have negative eigenvalues: R6 R15 D77 R20 D83 1 0.57255 0.55654 0.14907 -0.14906 0.13335 D75 D67 D38 R13 D47 1 -0.12983 -0.12783 -0.11837 -0.11800 0.11702 RFO step: Lambda0=5.168947508D-06 Lambda=-1.10822633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02664594 RMS(Int)= 0.00054869 Iteration 2 RMS(Cart)= 0.00065638 RMS(Int)= 0.00015530 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 -0.00246 0.00000 -0.00652 -0.00653 2.63042 R2 2.64177 0.00036 0.00000 -0.00033 -0.00031 2.64145 R3 2.08228 -0.00111 0.00000 -0.00255 -0.00255 2.07972 R4 2.81849 0.00003 0.00000 -0.00108 -0.00106 2.81743 R5 2.08501 -0.00069 0.00000 -0.00181 -0.00181 2.08319 R6 4.10635 -0.00015 0.00000 -0.01233 -0.01233 4.09402 R7 2.86173 0.00645 0.00000 0.01726 0.01727 2.87899 R8 2.12389 0.00134 0.00000 0.00391 0.00391 2.12780 R9 2.12227 0.00024 0.00000 -0.00075 -0.00075 2.12153 R10 2.80401 0.00615 0.00000 0.01453 0.01450 2.81851 R11 2.12401 0.00233 0.00000 0.00483 0.00483 2.12884 R12 2.11249 0.00315 0.00000 0.00848 0.00848 2.12097 R13 2.64277 -0.00397 0.00000 -0.01135 -0.01133 2.63144 R14 2.08250 0.00043 0.00000 0.00077 0.00077 2.08327 R15 4.05760 -0.00002 0.00000 0.02519 0.02519 4.08279 R16 2.08187 -0.00122 0.00000 -0.00247 -0.00247 2.07940 R17 2.82192 -0.00415 0.00000 -0.00846 -0.00846 2.81346 R18 2.30880 -0.00314 0.00000 -0.00271 -0.00271 2.30609 R19 2.66638 -0.00178 0.00000 -0.00408 -0.00402 2.66236 R20 2.65067 0.00602 0.00000 0.01201 0.01194 2.66261 R21 2.06479 -0.00001 0.00000 0.00057 0.00057 2.06536 R22 2.82386 -0.00355 0.00000 -0.00983 -0.00986 2.81400 R23 2.06571 0.00007 0.00000 -0.00024 -0.00024 2.06547 R24 2.30829 -0.00231 0.00000 -0.00199 -0.00199 2.30630 R25 2.66537 -0.00202 0.00000 -0.00324 -0.00320 2.66217 A1 2.06086 0.00185 0.00000 0.00497 0.00481 2.06567 A2 2.11188 -0.00154 0.00000 -0.00600 -0.00591 2.10597 A3 2.09759 -0.00031 0.00000 0.00136 0.00145 2.09903 A4 2.10707 -0.00028 0.00000 -0.00727 -0.00751 2.09955 A5 2.09012 0.00061 0.00000 0.00194 0.00193 2.09206 A6 1.69663 -0.00150 0.00000 -0.00816 -0.00799 1.68864 A7 2.02486 -0.00037 0.00000 0.00272 0.00293 2.02779 A8 1.62197 0.00193 0.00000 0.02131 0.02118 1.64315 A9 1.72006 -0.00026 0.00000 -0.00578 -0.00582 1.71425 A10 1.97821 -0.00030 0.00000 0.00380 0.00291 1.98112 A11 1.88741 -0.00024 0.00000 -0.00757 -0.00730 1.88011 A12 1.92056 -0.00032 0.00000 -0.00112 -0.00087 1.91970 A13 1.90231 0.00046 0.00000 0.00260 0.00290 1.90521 A14 1.91582 0.00063 0.00000 0.00112 0.00137 1.91719 A15 1.85516 -0.00023 0.00000 0.00091 0.00076 1.85592 A16 1.98257 -0.00160 0.00000 -0.00030 -0.00126 1.98132 A17 1.90293 0.00030 0.00000 -0.00022 0.00011 1.90304 A18 1.91876 0.00074 0.00000 0.00046 0.00070 1.91946 A19 1.86600 0.00042 0.00000 0.00628 0.00655 1.87255 A20 1.92504 0.00069 0.00000 -0.00172 -0.00140 1.92364 A21 1.86396 -0.00051 0.00000 -0.00466 -0.00480 1.85916 A22 2.07791 -0.00066 0.00000 0.00923 0.00883 2.08673 A23 2.02389 0.00050 0.00000 0.00714 0.00725 2.03114 A24 1.68011 0.00099 0.00000 -0.01672 -0.01685 1.66326 A25 2.09943 0.00024 0.00000 -0.00463 -0.00476 2.09467 A26 1.70027 -0.00087 0.00000 -0.00887 -0.00867 1.69160 A27 1.71070 -0.00028 0.00000 -0.00189 -0.00185 1.70885 A28 2.05498 0.00098 0.00000 0.00635 0.00621 2.06119 A29 2.09940 0.00025 0.00000 0.00135 0.00145 2.10085 A30 2.11711 -0.00125 0.00000 -0.00866 -0.00862 2.10849 A31 2.35279 -0.00006 0.00000 -0.00064 -0.00063 2.35216 A32 1.90409 -0.00056 0.00000 -0.00148 -0.00152 1.90258 A33 2.02628 0.00062 0.00000 0.00211 0.00213 2.02840 A34 1.74461 0.00072 0.00000 0.00721 0.00727 1.75189 A35 1.86411 -0.00029 0.00000 0.00739 0.00731 1.87142 A36 1.54534 -0.00011 0.00000 0.00252 0.00257 1.54791 A37 1.87005 -0.00073 0.00000 -0.00258 -0.00260 1.86746 A38 2.10601 -0.00034 0.00000 -0.00461 -0.00463 2.10139 A39 2.20423 0.00095 0.00000 -0.00097 -0.00110 2.20313 A40 1.89015 -0.00024 0.00000 -0.00690 -0.00700 1.88316 A41 1.72445 0.00010 0.00000 0.01230 0.01239 1.73684 A42 1.55503 0.00013 0.00000 -0.00659 -0.00658 1.54845 A43 1.86566 -0.00029 0.00000 0.00167 0.00172 1.86739 A44 2.20087 0.00058 0.00000 0.00031 0.00020 2.20107 A45 2.10506 -0.00031 0.00000 -0.00068 -0.00064 2.10442 A46 2.35041 0.00013 0.00000 0.00160 0.00162 2.35203 A47 1.90612 -0.00102 0.00000 -0.00361 -0.00371 1.90241 A48 2.02651 0.00089 0.00000 0.00218 0.00221 2.02871 A49 1.87853 0.00260 0.00000 0.00635 0.00635 1.88488 D1 0.57500 0.00058 0.00000 0.00441 0.00425 0.57925 D2 -2.94967 0.00036 0.00000 -0.00284 -0.00294 -2.95262 D3 -1.13138 -0.00071 0.00000 -0.01423 -0.01426 -1.14564 D4 -2.73792 0.00060 0.00000 0.00679 0.00675 -2.73116 D5 0.02060 0.00038 0.00000 -0.00046 -0.00044 0.02015 D6 1.83889 -0.00070 0.00000 -0.01185 -0.01176 1.82713 D7 -0.02437 0.00016 0.00000 0.01421 0.01435 -0.01002 D8 2.95567 -0.00010 0.00000 0.00683 0.00704 2.96270 D9 -2.99610 0.00027 0.00000 0.01261 0.01261 -2.98349 D10 -0.01606 0.00001 0.00000 0.00523 0.00530 -0.01076 D11 -0.46429 0.00021 0.00000 -0.05129 -0.05133 -0.51562 D12 1.64684 0.00044 0.00000 -0.05086 -0.05093 1.59592 D13 -2.61689 -0.00015 0.00000 -0.05464 -0.05456 -2.67146 D14 3.04673 0.00023 0.00000 -0.04424 -0.04429 3.00244 D15 -1.12532 0.00045 0.00000 -0.04382 -0.04388 -1.16920 D16 0.89413 -0.00014 0.00000 -0.04760 -0.04752 0.84661 D17 1.28406 -0.00041 0.00000 -0.04896 -0.04905 1.23502 D18 -2.88798 -0.00018 0.00000 -0.04853 -0.04864 -2.93663 D19 -0.86854 -0.00077 0.00000 -0.05231 -0.05228 -0.92082 D20 -0.91977 -0.00037 0.00000 -0.01065 -0.01072 -0.93049 D21 1.02543 -0.00096 0.00000 -0.00835 -0.00836 1.01707 D22 -3.02985 -0.00005 0.00000 -0.00699 -0.00708 -3.03693 D23 -3.03994 -0.00022 0.00000 -0.00596 -0.00573 -3.04567 D24 -1.09475 -0.00082 0.00000 -0.00366 -0.00337 -1.09812 D25 1.13316 0.00010 0.00000 -0.00229 -0.00209 1.13107 D26 1.20363 -0.00018 0.00000 -0.01211 -0.01206 1.19156 D27 -3.13437 -0.00078 0.00000 -0.00981 -0.00970 3.13912 D28 -0.90646 0.00014 0.00000 -0.00844 -0.00842 -0.91488 D29 -0.13933 0.00054 0.00000 0.07890 0.07892 -0.06041 D30 1.93951 0.00025 0.00000 0.08650 0.08647 2.02598 D31 -2.30580 0.00023 0.00000 0.08102 0.08114 -2.22466 D32 -2.24204 0.00071 0.00000 0.08421 0.08425 -2.15778 D33 -0.16320 0.00043 0.00000 0.09181 0.09181 -0.07139 D34 1.87467 0.00041 0.00000 0.08633 0.08648 1.96115 D35 2.01588 0.00038 0.00000 0.08100 0.08092 2.09679 D36 -2.18847 0.00009 0.00000 0.08861 0.08847 -2.10000 D37 -0.15060 0.00007 0.00000 0.08313 0.08314 -0.06746 D38 0.67425 -0.00073 0.00000 -0.06685 -0.06684 0.60741 D39 -2.88949 -0.00044 0.00000 -0.03943 -0.03922 -2.92871 D40 -1.10767 -0.00014 0.00000 -0.04874 -0.04864 -1.15630 D41 -1.42557 -0.00042 0.00000 -0.07070 -0.07070 -1.49627 D42 1.29386 -0.00013 0.00000 -0.04328 -0.04308 1.25079 D43 3.07569 0.00017 0.00000 -0.05258 -0.05250 3.02320 D44 2.83732 -0.00040 0.00000 -0.06779 -0.06793 2.76939 D45 -0.72642 -0.00011 0.00000 -0.04037 -0.04031 -0.76674 D46 1.05540 0.00019 0.00000 -0.04968 -0.04973 1.00567 D47 -0.61012 -0.00014 0.00000 0.01479 0.01508 -0.59503 D48 2.69476 -0.00002 0.00000 0.02125 0.02144 2.71620 D49 2.97223 -0.00049 0.00000 -0.01692 -0.01666 2.95557 D50 -0.00608 -0.00037 0.00000 -0.01046 -0.01030 -0.01638 D51 1.16019 0.00034 0.00000 -0.00776 -0.00773 1.15246 D52 -1.81812 0.00045 0.00000 -0.00130 -0.00138 -1.81949 D53 1.11742 0.00027 0.00000 -0.00005 -0.00025 1.11716 D54 3.05750 -0.00008 0.00000 0.00485 0.00466 3.06216 D55 -1.11633 -0.00036 0.00000 0.00394 0.00377 -1.11256 D56 -0.98506 0.00091 0.00000 -0.00414 -0.00418 -0.98924 D57 0.95502 0.00057 0.00000 0.00076 0.00073 0.95576 D58 3.06438 0.00028 0.00000 -0.00014 -0.00016 3.06422 D59 -3.11678 0.00094 0.00000 0.00332 0.00330 -3.11348 D60 -1.17670 0.00060 0.00000 0.00823 0.00821 -1.16848 D61 0.93266 0.00032 0.00000 0.00732 0.00732 0.93998 D62 -1.21196 -0.00020 0.00000 0.00909 0.00904 -1.20292 D63 3.13068 0.00006 0.00000 -0.00105 -0.00104 3.12964 D64 0.43297 0.00003 0.00000 0.01544 0.01545 0.44841 D65 1.93839 -0.00020 0.00000 0.01138 0.01132 1.94972 D66 -0.00215 0.00006 0.00000 0.00124 0.00124 -0.00091 D67 -2.69986 0.00003 0.00000 0.01773 0.01772 -2.68214 D68 0.01637 -0.00012 0.00000 -0.00910 -0.00912 0.00724 D69 -3.11830 -0.00012 0.00000 -0.00728 -0.00731 -3.12561 D70 -0.02599 -0.00046 0.00000 0.00840 0.00842 -0.01757 D71 -1.86904 -0.00035 0.00000 -0.00340 -0.00344 -1.87248 D72 1.76723 -0.00018 0.00000 -0.00592 -0.00598 1.76125 D73 1.83094 -0.00006 0.00000 0.01848 0.01854 1.84949 D74 -0.01211 0.00004 0.00000 0.00668 0.00669 -0.00543 D75 -2.65903 0.00021 0.00000 0.00416 0.00415 -2.65488 D76 -1.78674 -0.00050 0.00000 -0.00045 -0.00038 -1.78711 D77 2.65339 -0.00040 0.00000 -0.01225 -0.01224 2.64116 D78 0.00648 -0.00023 0.00000 -0.01477 -0.01477 -0.00830 D79 1.22454 -0.00005 0.00000 -0.02209 -0.02205 1.20249 D80 -1.93687 0.00015 0.00000 -0.01049 -0.01044 -1.94731 D81 -3.09906 -0.00035 0.00000 -0.02427 -0.02425 -3.12331 D82 0.02272 -0.00015 0.00000 -0.01266 -0.01263 0.01008 D83 -0.41942 -0.00021 0.00000 -0.02162 -0.02165 -0.44107 D84 2.70235 -0.00001 0.00000 -0.01002 -0.01003 2.69232 D85 -0.02394 0.00014 0.00000 0.01329 0.01331 -0.01063 D86 3.10195 0.00029 0.00000 0.02248 0.02251 3.12447 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.145895 0.001800 NO RMS Displacement 0.026636 0.001200 NO Predicted change in Energy=-6.217360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917106 -0.701038 -1.424528 2 6 0 -1.337305 -1.356826 -0.270873 3 6 0 -2.389365 -0.753533 0.596338 4 6 0 -2.408176 0.769388 0.558902 5 6 0 -1.319156 1.357843 -0.273143 6 6 0 -0.901210 0.696669 -1.425194 7 1 0 -0.457951 -1.261375 -2.253015 8 1 0 -1.193116 -2.445508 -0.174859 9 1 0 -3.386294 -1.144114 0.247887 10 1 0 -3.387331 1.114109 0.121289 11 1 0 -1.156648 2.443389 -0.170617 12 1 0 -0.421107 1.247177 -2.248150 13 1 0 -2.363230 1.179195 1.602814 14 1 0 -2.263945 -1.107269 1.654410 15 6 0 1.460941 -1.138277 0.169600 16 6 0 0.297896 -0.714822 0.996999 17 6 0 0.290262 0.694118 1.006339 18 6 0 1.453299 1.141048 0.190846 19 1 0 -0.088501 -1.368114 1.783404 20 1 0 -0.110289 1.330890 1.799262 21 8 0 1.936336 -2.213271 -0.158410 22 8 0 1.921900 2.225414 -0.115812 23 8 0 2.129265 0.008210 -0.303468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391958 0.000000 3 C 2.500841 1.490921 0.000000 4 C 2.884343 2.521125 1.523497 0.000000 5 C 2.392974 2.714730 2.521757 1.491491 0.000000 6 C 1.397797 2.395721 2.899015 2.492563 1.392498 7 H 1.100542 2.170545 3.479523 3.979228 3.394388 8 H 2.163569 1.102379 2.211004 3.514304 3.806708 9 H 3.014993 2.124315 1.125983 2.171390 3.286993 10 H 3.433121 3.234488 2.170182 1.126535 2.119512 11 H 3.393684 3.805827 3.511143 2.213775 1.102420 12 H 2.172535 3.395567 3.995997 3.472213 2.172415 13 H 3.845953 3.315814 2.179247 1.122370 2.154350 14 H 3.385093 2.151197 1.122664 2.177793 3.268771 15 C 2.896123 2.841120 3.892941 4.331375 3.762389 16 C 2.709283 2.166460 2.717242 3.117312 2.919599 17 C 3.051772 2.913179 3.073141 2.736318 2.160517 18 C 3.409037 3.773597 4.303479 3.896741 2.819361 19 H 3.379704 2.404099 2.660979 3.383668 3.629702 20 H 3.895191 3.607609 3.314519 2.670967 2.399365 21 O 3.468723 3.385687 4.627329 5.318419 4.833658 22 O 4.282150 4.845504 5.288506 4.617879 3.358850 23 O 3.322678 3.725788 4.669896 4.680967 3.703247 6 7 8 9 10 6 C 0.000000 7 H 2.171567 0.000000 8 H 3.394381 2.502273 0.000000 9 H 3.516152 3.852721 2.585029 0.000000 10 H 2.957475 4.456625 4.192035 2.261768 0.000000 11 H 2.165697 4.306952 4.889035 4.244601 2.613071 12 H 1.100370 2.508827 4.304701 4.554207 3.798740 13 H 3.396935 4.945088 4.203304 2.877543 1.802203 14 H 3.820366 4.307358 2.506747 1.799814 2.923521 15 C 3.389713 3.092954 2.978510 4.847871 5.346149 16 C 3.049128 3.381215 2.567420 3.784009 4.206275 17 C 2.707761 3.873909 3.667818 4.179881 3.805837 18 C 2.890117 3.923898 4.472208 5.352278 4.841205 19 H 3.901144 4.054697 2.493140 3.644644 4.450430 20 H 3.380076 4.823035 4.396687 4.389148 3.688033 21 O 4.257249 3.320556 3.138101 5.444132 6.284196 22 O 3.467203 4.731704 5.614653 6.297850 5.429470 23 O 3.303941 3.479406 4.132250 5.661558 5.642363 11 12 13 14 15 11 H 0.000000 12 H 2.507605 0.000000 13 H 2.489796 4.313512 0.000000 14 H 4.142946 4.916242 2.289200 0.000000 15 C 4.449253 3.883041 4.695643 4.010037 0.000000 16 C 3.667877 3.859714 3.322033 2.673805 1.488817 17 C 2.557093 3.376925 2.762626 3.192015 2.329869 18 C 2.939145 3.077883 4.069521 4.584196 2.279437 19 H 4.414373 4.817032 3.419910 2.194820 2.248990 20 H 2.492578 4.060192 2.266571 3.256353 3.349828 21 O 5.590276 4.679664 5.753000 4.706582 1.220329 22 O 3.086741 3.315643 4.733982 5.635757 3.407104 23 O 4.092062 3.438201 5.018728 4.937395 1.408858 16 17 18 19 20 16 C 0.000000 17 C 1.408991 0.000000 18 C 2.330041 1.489105 0.000000 19 H 1.092944 2.236088 3.348027 0.000000 20 H 2.234990 1.092999 2.251189 2.699139 0.000000 21 O 2.502959 3.538235 3.406870 2.929999 4.536765 22 O 3.538464 2.503265 1.220441 4.534554 2.932145 23 O 2.359640 2.359661 1.408758 3.341824 3.344632 21 22 23 21 O 0.000000 22 O 4.438913 0.000000 23 O 2.234556 2.234773 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 -0.853725 0.712902 1.432184 2 6 0 -1.309445 1.362383 0.288488 3 6 0 -2.389882 0.755901 -0.540777 4 6 0 -2.410340 -0.766716 -0.493204 5 6 0 -1.296323 -1.352252 0.307207 6 6 0 -0.840438 -0.684804 1.441110 7 1 0 -0.367208 1.277419 2.242007 8 1 0 -1.166364 2.450146 0.181077 9 1 0 -3.374399 1.150707 -0.163030 10 1 0 -3.375614 -1.106679 -0.022298 11 1 0 -1.139221 -2.438748 0.206341 12 1 0 -0.335244 -1.231186 2.251702 13 1 0 -2.399636 -1.183090 -1.535429 14 1 0 -2.297767 1.102798 -1.604522 15 6 0 1.472836 1.135295 -0.240009 16 6 0 0.283084 0.709125 -1.027057 17 6 0 0.272511 -0.699827 -1.027309 18 6 0 1.460242 -1.144097 -0.246699 19 1 0 -0.127088 1.358321 -1.804765 20 1 0 -0.154435 -1.340679 -1.802984 21 8 0 1.960513 2.211316 0.065854 22 8 0 1.936394 -2.227508 0.051589 23 8 0 2.153824 -0.009617 0.218593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571804 0.8584659 0.6513233 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6358953947 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001943 0.000357 -0.000683 Ang= -0.24 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) = -0.514399768414E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081885 0.000367747 -0.000560651 2 6 -0.000453145 -0.000183460 0.000761237 3 6 0.000023419 0.000432749 -0.000192322 4 6 0.000407826 -0.000026460 -0.000159299 5 6 -0.001133614 0.000266562 0.000510757 6 6 0.000218901 -0.000714967 -0.000045963 7 1 0.000138985 -0.000050456 -0.000081010 8 1 0.000017636 -0.000023886 0.000155206 9 1 0.000178003 0.000167987 -0.000256634 10 1 0.000162564 0.000033787 0.000217459 11 1 -0.000067852 -0.000080307 0.000076967 12 1 0.000043503 0.000013276 -0.000136944 13 1 0.000219802 -0.000139663 -0.000192864 14 1 -0.000229280 -0.000150280 0.000008325 15 6 -0.000063814 0.000275267 0.000137609 16 6 0.000076538 0.000963976 0.000013320 17 6 0.000113247 -0.000774058 0.000463270 18 6 -0.000241819 -0.000263577 -0.000085976 19 1 -0.000104339 0.000030341 -0.000137755 20 1 -0.000110049 -0.000078865 -0.000073760 21 8 0.000218143 -0.000433541 -0.000154606 22 8 0.000163032 0.000292491 -0.000035136 23 8 0.000340427 0.000075339 -0.000231230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133614 RMS 0.000317158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736436 RMS 0.000147130 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 12 13 21 22 25 26 30 31 32 33 34 35 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07550 0.00035 0.00352 0.00821 0.00870 Eigenvalues --- 0.01229 0.01411 0.01817 0.01997 0.02356 Eigenvalues --- 0.02682 0.02791 0.03219 0.03471 0.03692 Eigenvalues --- 0.03877 0.04050 0.04845 0.05095 0.05327 Eigenvalues --- 0.06010 0.06825 0.07151 0.07361 0.07745 Eigenvalues --- 0.08209 0.08720 0.09184 0.09491 0.10796 Eigenvalues --- 0.11281 0.12583 0.13022 0.15094 0.15178 Eigenvalues --- 0.15770 0.20641 0.22490 0.24963 0.25098 Eigenvalues --- 0.28336 0.30325 0.31207 0.31278 0.31475 Eigenvalues --- 0.31623 0.31649 0.33375 0.33384 0.33760 Eigenvalues --- 0.33815 0.33872 0.33912 0.34738 0.36564 Eigenvalues --- 0.38470 0.43428 0.46764 0.53634 0.56024 Eigenvalues --- 0.64775 0.94937 1.02163 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57692 0.55471 -0.14889 0.14771 0.12839 D75 D67 D38 R13 D47 1 -0.12788 -0.12494 -0.11968 -0.11848 0.11810 RFO step: Lambda0=7.437906514D-07 Lambda=-3.59503823D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05257100 RMS(Int)= 0.00217068 Iteration 2 RMS(Cart)= 0.00252919 RMS(Int)= 0.00050687 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00050687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63042 0.00045 0.00000 0.00874 0.00872 2.63914 R2 2.64145 -0.00037 0.00000 -0.00310 -0.00313 2.63833 R3 2.07972 0.00014 0.00000 0.00151 0.00151 2.08123 R4 2.81743 -0.00021 0.00000 -0.00473 -0.00473 2.81271 R5 2.08319 0.00004 0.00000 0.00004 0.00004 2.08324 R6 4.09402 0.00014 0.00000 -0.00664 -0.00671 4.08730 R7 2.87899 -0.00037 0.00000 -0.00899 -0.00882 2.87017 R8 2.12780 -0.00014 0.00000 -0.00116 -0.00116 2.12664 R9 2.12153 0.00003 0.00000 -0.00146 -0.00146 2.12007 R10 2.81851 -0.00073 0.00000 -0.01102 -0.01089 2.80762 R11 2.12884 -0.00022 0.00000 -0.00476 -0.00476 2.12408 R12 2.12097 -0.00022 0.00000 -0.00294 -0.00294 2.11803 R13 2.63144 0.00052 0.00000 0.00864 0.00863 2.64007 R14 2.08327 -0.00008 0.00000 -0.00031 -0.00031 2.08296 R15 4.08279 0.00017 0.00000 -0.00945 -0.00946 4.07332 R16 2.07940 0.00013 0.00000 0.00227 0.00227 2.08167 R17 2.81346 0.00035 0.00000 0.00598 0.00589 2.81934 R18 2.30609 0.00051 0.00000 0.00267 0.00267 2.30876 R19 2.66236 0.00018 0.00000 0.00308 0.00334 2.66570 R20 2.66261 -0.00074 0.00000 -0.00628 -0.00674 2.65587 R21 2.06536 -0.00008 0.00000 -0.00023 -0.00023 2.06513 R22 2.81400 0.00021 0.00000 0.00500 0.00490 2.81890 R23 2.06547 -0.00006 0.00000 0.00001 0.00001 2.06548 R24 2.30630 0.00033 0.00000 0.00160 0.00160 2.30790 R25 2.66217 0.00013 0.00000 0.00248 0.00274 2.66490 A1 2.06567 -0.00020 0.00000 -0.00841 -0.00904 2.05664 A2 2.10597 0.00011 0.00000 0.00611 0.00639 2.11236 A3 2.09903 0.00008 0.00000 0.00157 0.00192 2.10095 A4 2.09955 -0.00002 0.00000 -0.01388 -0.01471 2.08484 A5 2.09206 -0.00002 0.00000 0.00636 0.00631 2.09837 A6 1.68864 -0.00008 0.00000 -0.00698 -0.00632 1.68232 A7 2.02779 0.00004 0.00000 -0.00038 0.00031 2.02810 A8 1.64315 0.00005 0.00000 0.03049 0.02982 1.67297 A9 1.71425 0.00003 0.00000 -0.00243 -0.00241 1.71184 A10 1.98112 0.00007 0.00000 0.00544 0.00227 1.98339 A11 1.88011 -0.00005 0.00000 -0.01408 -0.01317 1.86693 A12 1.91970 -0.00003 0.00000 0.00476 0.00570 1.92540 A13 1.90521 0.00001 0.00000 -0.00657 -0.00573 1.89948 A14 1.91719 -0.00003 0.00000 0.00439 0.00533 1.92251 A15 1.85592 0.00003 0.00000 0.00563 0.00519 1.86111 A16 1.98132 0.00010 0.00000 0.00255 -0.00047 1.98085 A17 1.90304 0.00003 0.00000 0.00340 0.00424 1.90728 A18 1.91946 -0.00005 0.00000 -0.00467 -0.00380 1.91566 A19 1.87255 -0.00008 0.00000 0.00890 0.00975 1.88230 A20 1.92364 -0.00003 0.00000 -0.00634 -0.00539 1.91825 A21 1.85916 0.00003 0.00000 -0.00376 -0.00419 1.85497 A22 2.08673 0.00003 0.00000 0.01617 0.01527 2.10200 A23 2.03114 -0.00006 0.00000 -0.00813 -0.00728 2.02386 A24 1.66326 0.00007 0.00000 -0.01962 -0.02006 1.64320 A25 2.09467 0.00006 0.00000 -0.00556 -0.00552 2.08915 A26 1.69160 -0.00013 0.00000 -0.00038 0.00019 1.69178 A27 1.70885 0.00000 0.00000 0.01374 0.01370 1.72256 A28 2.06119 0.00003 0.00000 0.00378 0.00319 2.06438 A29 2.10085 -0.00007 0.00000 -0.00320 -0.00289 2.09796 A30 2.10849 0.00005 0.00000 -0.00082 -0.00052 2.10798 A31 2.35216 0.00003 0.00000 0.00033 0.00046 2.35262 A32 1.90258 0.00001 0.00000 0.00114 0.00089 1.90347 A33 2.02840 -0.00004 0.00000 -0.00149 -0.00136 2.02704 A34 1.75189 0.00001 0.00000 -0.00395 -0.00370 1.74819 A35 1.87142 0.00006 0.00000 0.01323 0.01288 1.88430 A36 1.54791 -0.00007 0.00000 -0.01668 -0.01656 1.53134 A37 1.86746 0.00010 0.00000 0.00063 0.00080 1.86826 A38 2.10139 0.00003 0.00000 0.00557 0.00563 2.10701 A39 2.20313 -0.00012 0.00000 -0.00177 -0.00203 2.20110 A40 1.88316 0.00003 0.00000 -0.01160 -0.01197 1.87119 A41 1.73684 -0.00001 0.00000 0.01973 0.02006 1.75690 A42 1.54845 -0.00006 0.00000 0.00231 0.00238 1.55083 A43 1.86739 0.00005 0.00000 -0.00005 0.00016 1.86755 A44 2.20107 -0.00006 0.00000 -0.00197 -0.00228 2.19879 A45 2.10442 0.00004 0.00000 -0.00258 -0.00254 2.10188 A46 2.35203 -0.00005 0.00000 -0.00075 -0.00061 2.35142 A47 1.90241 0.00011 0.00000 0.00218 0.00191 1.90433 A48 2.02871 -0.00006 0.00000 -0.00144 -0.00131 2.02740 A49 1.88488 -0.00027 0.00000 -0.00388 -0.00378 1.88110 D1 0.57925 -0.00004 0.00000 0.01669 0.01609 0.59534 D2 -2.95262 -0.00004 0.00000 -0.00649 -0.00676 -2.95938 D3 -1.14564 -0.00005 0.00000 -0.01203 -0.01193 -1.15757 D4 -2.73116 -0.00004 0.00000 0.01192 0.01146 -2.71971 D5 0.02015 -0.00004 0.00000 -0.01125 -0.01139 0.00876 D6 1.82713 -0.00006 0.00000 -0.01679 -0.01656 1.81057 D7 -0.01002 0.00000 0.00000 0.02823 0.02811 0.01809 D8 2.96270 0.00003 0.00000 0.02661 0.02669 2.98939 D9 -2.98349 0.00000 0.00000 0.03252 0.03225 -2.95124 D10 -0.01076 0.00003 0.00000 0.03089 0.03083 0.02006 D11 -0.51562 -0.00012 0.00000 -0.11035 -0.11019 -0.62581 D12 1.59592 -0.00010 0.00000 -0.12503 -0.12508 1.47084 D13 -2.67146 -0.00011 0.00000 -0.12366 -0.12327 -2.79473 D14 3.00244 -0.00011 0.00000 -0.08959 -0.08971 2.91273 D15 -1.16920 -0.00009 0.00000 -0.10427 -0.10460 -1.27380 D16 0.84661 -0.00010 0.00000 -0.10290 -0.10279 0.74382 D17 1.23502 -0.00018 0.00000 -0.10251 -0.10256 1.13246 D18 -2.93663 -0.00016 0.00000 -0.11719 -0.11744 -3.05407 D19 -0.92082 -0.00017 0.00000 -0.11582 -0.11564 -1.03645 D20 -0.93049 0.00006 0.00000 -0.01568 -0.01560 -0.94608 D21 1.01707 0.00019 0.00000 -0.01236 -0.01211 1.00496 D22 -3.03693 0.00005 0.00000 -0.01770 -0.01788 -3.05481 D23 -3.04567 0.00009 0.00000 -0.00600 -0.00505 -3.05073 D24 -1.09812 0.00022 0.00000 -0.00269 -0.00157 -1.09969 D25 1.13107 0.00007 0.00000 -0.00803 -0.00734 1.12373 D26 1.19156 0.00003 0.00000 -0.01133 -0.01112 1.18045 D27 3.13912 0.00016 0.00000 -0.00801 -0.00763 3.13149 D28 -0.91488 0.00002 0.00000 -0.01335 -0.01340 -0.92828 D29 -0.06041 0.00010 0.00000 0.14261 0.14261 0.08220 D30 2.02598 0.00008 0.00000 0.15789 0.15766 2.18364 D31 -2.22466 0.00011 0.00000 0.15267 0.15291 -2.07175 D32 -2.15778 0.00012 0.00000 0.16159 0.16183 -1.99595 D33 -0.07139 0.00010 0.00000 0.17687 0.17689 0.10550 D34 1.96115 0.00012 0.00000 0.17165 0.17213 2.13329 D35 2.09679 0.00009 0.00000 0.15611 0.15588 2.25267 D36 -2.10000 0.00008 0.00000 0.17138 0.17093 -1.92907 D37 -0.06746 0.00010 0.00000 0.16617 0.16617 0.09872 D38 0.60741 -0.00009 0.00000 -0.10470 -0.10469 0.50273 D39 -2.92871 0.00000 0.00000 -0.09957 -0.09949 -3.02820 D40 -1.15630 0.00002 0.00000 -0.09589 -0.09577 -1.25207 D41 -1.49627 -0.00013 0.00000 -0.11668 -0.11651 -1.61279 D42 1.25079 -0.00004 0.00000 -0.11154 -0.11132 1.13947 D43 3.02320 -0.00002 0.00000 -0.10786 -0.10760 2.91560 D44 2.76939 -0.00010 0.00000 -0.11387 -0.11413 2.65526 D45 -0.76674 -0.00001 0.00000 -0.10873 -0.10893 -0.87567 D46 1.00567 0.00001 0.00000 -0.10505 -0.10521 0.90046 D47 -0.59503 0.00004 0.00000 0.01279 0.01327 -0.58177 D48 2.71620 0.00002 0.00000 0.01466 0.01494 2.73114 D49 2.95557 -0.00002 0.00000 0.00780 0.00803 2.96360 D50 -0.01638 -0.00004 0.00000 0.00967 0.00970 -0.00668 D51 1.15246 0.00005 0.00000 -0.00678 -0.00683 1.14563 D52 -1.81949 0.00003 0.00000 -0.00491 -0.00516 -1.82466 D53 1.11716 -0.00004 0.00000 -0.00829 -0.00930 1.10787 D54 3.06216 0.00002 0.00000 -0.00376 -0.00468 3.05748 D55 -1.11256 0.00005 0.00000 -0.00450 -0.00517 -1.11773 D56 -0.98924 -0.00006 0.00000 -0.02092 -0.02109 -1.01033 D57 0.95576 0.00000 0.00000 -0.01639 -0.01647 0.93929 D58 3.06422 0.00003 0.00000 -0.01714 -0.01696 3.04726 D59 -3.11348 -0.00009 0.00000 -0.01822 -0.01860 -3.13208 D60 -1.16848 -0.00003 0.00000 -0.01369 -0.01398 -1.18246 D61 0.93998 0.00000 0.00000 -0.01443 -0.01447 0.92551 D62 -1.20292 0.00006 0.00000 0.00339 0.00321 -1.19971 D63 3.12964 -0.00004 0.00000 -0.00968 -0.00964 3.12001 D64 0.44841 -0.00001 0.00000 -0.01744 -0.01736 0.43106 D65 1.94972 0.00005 0.00000 0.00499 0.00477 1.95449 D66 -0.00091 -0.00005 0.00000 -0.00809 -0.00807 -0.00898 D67 -2.68214 -0.00003 0.00000 -0.01584 -0.01579 -2.69793 D68 0.00724 0.00003 0.00000 0.00479 0.00475 0.01199 D69 -3.12561 0.00001 0.00000 0.00605 0.00598 -3.11963 D70 -0.01757 0.00000 0.00000 0.02404 0.02403 0.00647 D71 -1.87248 -0.00002 0.00000 0.00657 0.00631 -1.86617 D72 1.76125 -0.00009 0.00000 0.01672 0.01642 1.77767 D73 1.84949 0.00008 0.00000 0.02533 0.02557 1.87506 D74 -0.00543 0.00006 0.00000 0.00786 0.00785 0.00242 D75 -2.65488 -0.00002 0.00000 0.01801 0.01796 -2.63692 D76 -1.78711 0.00010 0.00000 0.03623 0.03651 -1.75060 D77 2.64116 0.00008 0.00000 0.01876 0.01879 2.65995 D78 -0.00830 0.00001 0.00000 0.02891 0.02890 0.02061 D79 1.20249 -0.00002 0.00000 0.00076 0.00092 1.20341 D80 -1.94731 -0.00008 0.00000 -0.00039 -0.00024 -1.94754 D81 -3.12331 0.00003 0.00000 -0.00403 -0.00405 -3.12736 D82 0.01008 -0.00004 0.00000 -0.00519 -0.00521 0.00488 D83 -0.44107 0.00006 0.00000 -0.01335 -0.01346 -0.45453 D84 2.69232 -0.00001 0.00000 -0.01451 -0.01461 2.67771 D85 -0.01063 0.00001 0.00000 0.00012 0.00015 -0.01049 D86 3.12447 -0.00004 0.00000 -0.00079 -0.00076 3.12370 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.280550 0.001800 NO RMS Displacement 0.052466 0.001200 NO Predicted change in Energy=-2.608709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902806 -0.712556 -1.420590 2 6 0 -1.327746 -1.362671 -0.259907 3 6 0 -2.416948 -0.762631 0.558008 4 6 0 -2.381546 0.755208 0.599940 5 6 0 -1.334825 1.347573 -0.272339 6 6 0 -0.918067 0.683479 -1.428662 7 1 0 -0.416646 -1.268920 -2.237324 8 1 0 -1.172846 -2.447883 -0.143256 9 1 0 -3.390854 -1.090748 0.099426 10 1 0 -3.376353 1.158962 0.267145 11 1 0 -1.198355 2.438223 -0.189712 12 1 0 -0.459689 1.237893 -2.262913 13 1 0 -2.239168 1.101867 1.656245 14 1 0 -2.396204 -1.178648 1.599708 15 6 0 1.462940 -1.131612 0.189096 16 6 0 0.293666 -0.686731 1.001957 17 6 0 0.294845 0.718649 0.990536 18 6 0 1.462941 1.147191 0.167693 19 1 0 -0.112452 -1.324091 1.791323 20 1 0 -0.094668 1.367571 1.779101 21 8 0 1.939281 -2.215514 -0.112420 22 8 0 1.936056 2.225188 -0.157315 23 8 0 2.138617 0.003502 -0.305721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396571 0.000000 3 C 2.491984 1.488420 0.000000 4 C 2.902334 2.516990 1.518831 0.000000 5 C 2.397760 2.710282 2.512654 1.485729 0.000000 6 C 1.396142 2.391768 2.878322 2.502427 1.397065 7 H 1.101339 2.179237 3.474395 4.000999 3.398567 8 H 2.171604 1.102401 2.208990 3.503297 3.801104 9 H 2.940045 2.111747 1.125367 2.162585 3.211056 10 H 3.531213 3.291384 2.167390 1.124016 2.120013 11 H 3.395558 3.803743 3.505642 2.203640 1.102256 12 H 2.170279 3.395363 3.973733 3.481730 2.177218 13 H 3.813778 3.252118 2.171193 1.120814 2.144212 14 H 3.401423 2.152588 1.121891 2.177051 3.318566 15 C 2.891963 2.836005 3.914815 4.302203 3.766533 16 C 2.702026 2.162908 2.747777 3.065545 2.900725 17 C 3.048974 2.920325 3.120111 2.704990 2.155510 18 C 3.402655 3.777590 4.342040 3.888517 2.839239 19 H 3.363781 2.384528 2.673388 3.300253 3.590360 20 H 3.901030 3.623845 3.379617 2.644847 2.397247 21 O 3.470973 3.379728 4.640806 5.291710 4.841584 22 O 4.276136 4.851356 5.327982 4.623414 3.388525 23 O 3.317518 3.726151 4.699591 4.670883 3.724572 6 7 8 9 10 6 C 0.000000 7 H 2.171917 0.000000 8 H 3.394497 2.519308 0.000000 9 H 3.405527 3.786564 2.611565 0.000000 10 H 3.024073 4.574587 4.246552 2.256000 0.000000 11 H 2.166260 4.306588 4.886394 4.164648 2.566886 12 H 1.101572 2.507314 4.311204 4.426618 3.861911 13 H 3.381864 4.909389 4.120190 2.925342 1.796120 14 H 3.850121 4.318520 2.479009 1.802193 2.863711 15 C 3.403071 3.072330 2.964860 4.854794 5.354585 16 C 3.041986 3.366961 2.561996 3.814902 4.173197 17 C 2.706457 3.856907 3.669676 4.201473 3.767608 18 C 2.903891 3.892885 4.468627 5.345312 4.840331 19 H 3.879131 4.040492 2.475871 3.696604 4.375126 20 H 3.381673 4.815229 4.406315 4.441788 3.619252 21 O 4.277978 3.310839 3.120943 5.451635 6.307704 22 O 3.484137 4.697919 5.612759 6.279914 5.434951 23 O 3.326662 3.446668 4.123284 5.651246 5.663758 11 12 13 14 15 11 H 0.000000 12 H 2.506906 0.000000 13 H 2.505334 4.306373 0.000000 14 H 4.209350 4.950718 2.286614 0.000000 15 C 4.468748 3.914512 4.565803 4.109140 0.000000 16 C 3.662177 3.864078 3.168978 2.799052 1.491933 17 C 2.565067 3.379921 2.647876 3.348518 2.330282 18 C 2.979429 3.100416 3.990420 4.727917 2.278903 19 H 4.388473 4.808447 3.229000 2.296387 2.255225 20 H 2.498129 4.060534 2.164387 3.436929 3.346666 21 O 5.613199 4.722891 5.620732 4.775239 1.221743 22 O 3.141809 3.338845 4.688640 5.782881 3.407630 23 O 4.132397 3.479297 4.921455 5.058927 1.410626 16 17 18 19 20 16 C 0.000000 17 C 1.405427 0.000000 18 C 2.329479 1.491699 0.000000 19 H 1.092822 2.231578 3.350415 0.000000 20 H 2.230451 1.093003 2.251966 2.691749 0.000000 21 O 2.507401 3.539773 3.407807 2.937428 4.533574 22 O 3.538450 2.506151 1.221288 4.537726 2.934119 23 O 2.364379 2.364574 1.410207 3.350733 3.345853 21 22 23 21 O 0.000000 22 O 4.440930 0.000000 23 O 2.236321 2.235831 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 -0.848052 0.701003 1.435583 2 6 0 -1.316180 1.351338 0.291761 3 6 0 -2.426417 0.744730 -0.492326 4 6 0 -2.379571 -0.772601 -0.540899 5 6 0 -1.299931 -1.358894 0.294582 6 6 0 -0.851236 -0.695131 1.439083 7 1 0 -0.340182 1.258774 2.238022 8 1 0 -1.174356 2.438223 0.174053 9 1 0 -3.387556 1.062951 -0.001002 10 1 0 -3.359521 -1.185979 -0.177267 11 1 0 -1.157016 -2.448051 0.203586 12 1 0 -0.361166 -1.248388 2.255905 13 1 0 -2.268865 -1.114485 -1.602541 14 1 0 -2.443247 1.164398 -1.532632 15 6 0 1.460196 1.145709 -0.248958 16 6 0 0.268785 0.693551 -1.024816 17 6 0 0.282220 -0.711798 -1.018540 18 6 0 1.480166 -1.133069 -0.235837 19 1 0 -0.168289 1.330049 -1.798183 20 1 0 -0.127355 -1.361388 -1.796316 21 8 0 1.936954 2.232637 0.040775 22 8 0 1.972748 -2.208055 0.069636 23 8 0 2.161257 0.014776 0.219411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592084 0.8554755 0.6495168 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4832765516 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000699 -0.000120 -0.004773 Ang= -0.55 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) = -0.512086755155E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315581 -0.000908754 0.002505900 2 6 0.002801428 0.000114941 -0.003211592 3 6 -0.000975568 -0.002182965 0.000315658 4 6 -0.001584749 0.000213239 0.001518532 5 6 0.003948743 0.000479785 -0.005084775 6 6 -0.000596035 0.001758498 0.001658078 7 1 -0.000716457 0.000029354 0.000600892 8 1 0.000378439 0.000176703 -0.000407785 9 1 -0.001136704 -0.000759050 0.000197122 10 1 -0.001268212 0.000276933 -0.000702089 11 1 0.000676506 0.000275189 0.000045080 12 1 -0.000415178 0.000027235 0.000780386 13 1 -0.000419253 0.000874949 0.001677861 14 1 0.000358487 0.000058560 0.000195446 15 6 0.000426068 -0.000854834 -0.000098610 16 6 0.000579663 -0.004985459 -0.001513768 17 6 0.001546731 0.003878468 -0.001800586 18 6 0.000392089 0.000594978 -0.000339206 19 1 0.000631962 -0.000137692 0.000421772 20 1 0.000450410 0.000494579 0.000061142 21 8 -0.001352505 0.002526671 0.000720087 22 8 -0.000820689 -0.001680054 0.000567033 23 8 -0.002589595 -0.000271276 0.001893421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005084775 RMS 0.001561055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004268778 RMS 0.000845141 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 27 29 30 31 32 33 34 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07540 0.00126 0.00286 0.00761 0.00876 Eigenvalues --- 0.01208 0.01436 0.01813 0.01995 0.02362 Eigenvalues --- 0.02665 0.02814 0.03241 0.03474 0.03713 Eigenvalues --- 0.03853 0.03988 0.04850 0.05093 0.05327 Eigenvalues --- 0.05975 0.06823 0.07100 0.07342 0.07681 Eigenvalues --- 0.08206 0.08739 0.09110 0.09493 0.10789 Eigenvalues --- 0.11277 0.12540 0.13100 0.15118 0.15191 Eigenvalues --- 0.15759 0.20641 0.22507 0.24962 0.25101 Eigenvalues --- 0.28412 0.30284 0.31223 0.31278 0.31483 Eigenvalues --- 0.31619 0.31648 0.33376 0.33401 0.33780 Eigenvalues --- 0.33829 0.33874 0.33917 0.34875 0.36937 Eigenvalues --- 0.38989 0.43421 0.46869 0.53667 0.56036 Eigenvalues --- 0.64811 0.94941 1.02317 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57466 0.55981 -0.14794 0.14559 0.13066 D75 D67 R13 D47 D38 1 -0.12865 -0.12316 -0.11976 0.11882 -0.11794 RFO step: Lambda0=5.857349972D-06 Lambda=-5.36886659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02253730 RMS(Int)= 0.00041246 Iteration 2 RMS(Cart)= 0.00047082 RMS(Int)= 0.00008845 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63914 -0.00248 0.00000 -0.00673 -0.00674 2.63240 R2 2.63833 0.00110 0.00000 0.00190 0.00187 2.64019 R3 2.08123 -0.00078 0.00000 -0.00150 -0.00150 2.07973 R4 2.81271 0.00183 0.00000 0.00476 0.00477 2.81747 R5 2.08324 -0.00016 0.00000 -0.00008 -0.00008 2.08316 R6 4.08730 -0.00060 0.00000 -0.00304 -0.00305 4.08425 R7 2.87017 0.00296 0.00000 0.00864 0.00869 2.87886 R8 2.12664 0.00112 0.00000 0.00207 0.00207 2.12871 R9 2.12007 0.00017 0.00000 0.00074 0.00074 2.12081 R10 2.80762 0.00427 0.00000 0.00966 0.00969 2.81731 R11 2.12408 0.00143 0.00000 0.00391 0.00391 2.12799 R12 2.11803 0.00180 0.00000 0.00364 0.00364 2.12167 R13 2.64007 -0.00296 0.00000 -0.00812 -0.00813 2.63194 R14 2.08296 0.00036 0.00000 0.00027 0.00027 2.08323 R15 4.07332 -0.00023 0.00000 0.01322 0.01322 4.08655 R16 2.08167 -0.00075 0.00000 -0.00193 -0.00193 2.07974 R17 2.81934 -0.00281 0.00000 -0.00580 -0.00581 2.81354 R18 2.30876 -0.00295 0.00000 -0.00253 -0.00253 2.30623 R19 2.66570 -0.00164 0.00000 -0.00354 -0.00349 2.66221 R20 2.65587 0.00374 0.00000 0.00682 0.00674 2.66261 R21 2.06513 0.00015 0.00000 0.00028 0.00028 2.06541 R22 2.81890 -0.00216 0.00000 -0.00528 -0.00530 2.81360 R23 2.06548 0.00018 0.00000 -0.00008 -0.00008 2.06540 R24 2.30790 -0.00195 0.00000 -0.00160 -0.00160 2.30630 R25 2.66490 -0.00143 0.00000 -0.00272 -0.00267 2.66223 A1 2.05664 0.00109 0.00000 0.00598 0.00588 2.06252 A2 2.11236 -0.00091 0.00000 -0.00500 -0.00496 2.10740 A3 2.10095 -0.00017 0.00000 -0.00037 -0.00032 2.10064 A4 2.08484 -0.00017 0.00000 0.00529 0.00517 2.09001 A5 2.09837 0.00022 0.00000 -0.00372 -0.00374 2.09463 A6 1.68232 -0.00040 0.00000 0.00594 0.00607 1.68839 A7 2.02810 -0.00008 0.00000 0.00159 0.00170 2.02980 A8 1.67297 0.00072 0.00000 -0.01194 -0.01209 1.66088 A9 1.71184 -0.00023 0.00000 -0.00214 -0.00213 1.70971 A10 1.98339 -0.00039 0.00000 -0.00098 -0.00152 1.98187 A11 1.86693 0.00017 0.00000 0.00668 0.00683 1.87377 A12 1.92540 0.00006 0.00000 -0.00259 -0.00244 1.92296 A13 1.89948 0.00018 0.00000 0.00327 0.00341 1.90289 A14 1.92251 0.00017 0.00000 -0.00310 -0.00294 1.91957 A15 1.86111 -0.00018 0.00000 -0.00302 -0.00309 1.85802 A16 1.98085 -0.00080 0.00000 0.00094 0.00043 1.98128 A17 1.90728 0.00005 0.00000 -0.00323 -0.00309 1.90418 A18 1.91566 0.00040 0.00000 0.00303 0.00318 1.91884 A19 1.88230 0.00029 0.00000 -0.00509 -0.00496 1.87734 A20 1.91825 0.00031 0.00000 0.00261 0.00276 1.92101 A21 1.85497 -0.00022 0.00000 0.00159 0.00153 1.85650 A22 2.10200 -0.00035 0.00000 -0.00667 -0.00682 2.09518 A23 2.02386 0.00028 0.00000 0.00485 0.00502 2.02888 A24 1.64320 0.00039 0.00000 0.00879 0.00871 1.65191 A25 2.08915 0.00009 0.00000 0.00362 0.00359 2.09275 A26 1.69178 -0.00029 0.00000 -0.00283 -0.00273 1.68906 A27 1.72256 -0.00014 0.00000 -0.01067 -0.01067 1.71188 A28 2.06438 0.00054 0.00000 -0.00021 -0.00031 2.06407 A29 2.09796 0.00019 0.00000 0.00213 0.00218 2.10014 A30 2.10798 -0.00074 0.00000 -0.00174 -0.00169 2.10629 A31 2.35262 -0.00014 0.00000 -0.00059 -0.00057 2.35205 A32 1.90347 -0.00015 0.00000 -0.00059 -0.00063 1.90284 A33 2.02704 0.00029 0.00000 0.00120 0.00121 2.02825 A34 1.74819 -0.00001 0.00000 -0.00388 -0.00384 1.74435 A35 1.88430 -0.00018 0.00000 -0.00476 -0.00482 1.87947 A36 1.53134 0.00031 0.00000 0.01293 0.01295 1.54429 A37 1.86826 -0.00051 0.00000 -0.00106 -0.00103 1.86723 A38 2.10701 -0.00014 0.00000 -0.00295 -0.00292 2.10409 A39 2.20110 0.00058 0.00000 0.00115 0.00108 2.20218 A40 1.87119 -0.00012 0.00000 0.00434 0.00429 1.87547 A41 1.75690 -0.00005 0.00000 -0.00896 -0.00892 1.74798 A42 1.55083 0.00021 0.00000 -0.00393 -0.00392 1.54690 A43 1.86755 -0.00034 0.00000 -0.00017 -0.00012 1.86742 A44 2.19879 0.00045 0.00000 0.00348 0.00341 2.20220 A45 2.10188 -0.00015 0.00000 0.00086 0.00084 2.10272 A46 2.35142 0.00019 0.00000 0.00063 0.00066 2.35208 A47 1.90433 -0.00060 0.00000 -0.00159 -0.00164 1.90269 A48 2.02740 0.00040 0.00000 0.00094 0.00096 2.02837 A49 1.88110 0.00159 0.00000 0.00339 0.00341 1.88452 D1 0.59534 0.00039 0.00000 -0.00367 -0.00378 0.59156 D2 -2.95938 0.00030 0.00000 0.00535 0.00530 -2.95408 D3 -1.15757 -0.00017 0.00000 0.00560 0.00562 -1.15195 D4 -2.71971 0.00045 0.00000 0.00027 0.00018 -2.71952 D5 0.00876 0.00036 0.00000 0.00930 0.00926 0.01802 D6 1.81057 -0.00011 0.00000 0.00954 0.00958 1.82015 D7 0.01809 0.00006 0.00000 -0.01325 -0.01329 0.00480 D8 2.98939 -0.00009 0.00000 -0.01225 -0.01225 2.97714 D9 -2.95124 0.00007 0.00000 -0.01669 -0.01675 -2.96798 D10 0.02006 -0.00008 0.00000 -0.01568 -0.01571 0.00436 D11 -0.62581 0.00021 0.00000 0.04444 0.04446 -0.58135 D12 1.47084 0.00031 0.00000 0.05249 0.05249 1.52333 D13 -2.79473 0.00022 0.00000 0.05129 0.05136 -2.74337 D14 2.91273 0.00022 0.00000 0.03704 0.03700 2.94974 D15 -1.27380 0.00033 0.00000 0.04510 0.04503 -1.22877 D16 0.74382 0.00024 0.00000 0.04390 0.04390 0.78772 D17 1.13246 0.00013 0.00000 0.04541 0.04540 1.17786 D18 -3.05407 0.00023 0.00000 0.05346 0.05343 -3.00064 D19 -1.03645 0.00014 0.00000 0.05226 0.05230 -0.98415 D20 -0.94608 -0.00028 0.00000 0.00028 0.00029 -0.94579 D21 1.00496 -0.00090 0.00000 -0.00405 -0.00398 1.00098 D22 -3.05481 -0.00019 0.00000 0.00112 0.00111 -3.05370 D23 -3.05073 -0.00016 0.00000 -0.00396 -0.00378 -3.05451 D24 -1.09969 -0.00078 0.00000 -0.00829 -0.00805 -1.10774 D25 1.12373 -0.00008 0.00000 -0.00311 -0.00297 1.12076 D26 1.18045 -0.00019 0.00000 -0.00263 -0.00261 1.17784 D27 3.13149 -0.00081 0.00000 -0.00696 -0.00688 3.12461 D28 -0.92828 -0.00011 0.00000 -0.00178 -0.00179 -0.93007 D29 0.08220 -0.00002 0.00000 -0.05822 -0.05821 0.02399 D30 2.18364 -0.00014 0.00000 -0.06638 -0.06641 2.11723 D31 -2.07175 -0.00015 0.00000 -0.06459 -0.06455 -2.13631 D32 -1.99595 -0.00011 0.00000 -0.06829 -0.06824 -2.06419 D33 0.10550 -0.00023 0.00000 -0.07645 -0.07645 0.02905 D34 2.13329 -0.00025 0.00000 -0.07466 -0.07459 2.05870 D35 2.25267 -0.00010 0.00000 -0.06479 -0.06482 2.18785 D36 -1.92907 -0.00022 0.00000 -0.07295 -0.07303 -2.00210 D37 0.09872 -0.00023 0.00000 -0.07117 -0.07117 0.02755 D38 0.50273 -0.00012 0.00000 0.04269 0.04269 0.54542 D39 -3.02820 -0.00005 0.00000 0.04852 0.04852 -2.97969 D40 -1.25207 0.00005 0.00000 0.04186 0.04187 -1.21020 D41 -1.61279 0.00012 0.00000 0.04975 0.04978 -1.56300 D42 1.13947 0.00020 0.00000 0.05558 0.05561 1.19508 D43 2.91560 0.00029 0.00000 0.04892 0.04897 2.96457 D44 2.65526 0.00006 0.00000 0.04931 0.04927 2.70453 D45 -0.87567 0.00013 0.00000 0.05513 0.05510 -0.82057 D46 0.90046 0.00023 0.00000 0.04848 0.04845 0.94892 D47 -0.58177 -0.00016 0.00000 -0.00499 -0.00493 -0.58669 D48 2.73114 -0.00011 0.00000 -0.00640 -0.00636 2.72478 D49 2.96360 -0.00028 0.00000 -0.01119 -0.01116 2.95244 D50 -0.00668 -0.00023 0.00000 -0.01259 -0.01260 -0.01928 D51 1.14563 0.00004 0.00000 0.00220 0.00219 1.14782 D52 -1.82466 0.00009 0.00000 0.00080 0.00076 -1.82390 D53 1.10787 0.00015 0.00000 -0.00219 -0.00239 1.10548 D54 3.05748 -0.00028 0.00000 -0.00462 -0.00479 3.05269 D55 -1.11773 -0.00039 0.00000 -0.00536 -0.00547 -1.12320 D56 -1.01033 0.00048 0.00000 0.00343 0.00338 -1.00694 D57 0.93929 0.00005 0.00000 0.00100 0.00098 0.94027 D58 3.04726 -0.00006 0.00000 0.00026 0.00030 3.04756 D59 -3.13208 0.00049 0.00000 0.00290 0.00280 -3.12927 D60 -1.18246 0.00006 0.00000 0.00048 0.00040 -1.18206 D61 0.92551 -0.00005 0.00000 -0.00026 -0.00028 0.92523 D62 -1.19971 -0.00020 0.00000 -0.00482 -0.00484 -1.20455 D63 3.12001 0.00016 0.00000 0.00230 0.00231 3.12231 D64 0.43106 0.00013 0.00000 0.00749 0.00750 0.43856 D65 1.95449 -0.00028 0.00000 -0.00696 -0.00699 1.94750 D66 -0.00898 0.00009 0.00000 0.00016 0.00016 -0.00882 D67 -2.69793 0.00006 0.00000 0.00535 0.00536 -2.69257 D68 0.01199 -0.00009 0.00000 0.00066 0.00066 0.01265 D69 -3.11963 -0.00014 0.00000 -0.00103 -0.00103 -3.12066 D70 0.00647 0.00002 0.00000 -0.00234 -0.00235 0.00412 D71 -1.86617 0.00027 0.00000 0.00602 0.00597 -1.86020 D72 1.77767 0.00041 0.00000 -0.00243 -0.00249 1.77519 D73 1.87506 -0.00028 0.00000 -0.00919 -0.00915 1.86591 D74 0.00242 -0.00004 0.00000 -0.00083 -0.00083 0.00159 D75 -2.63692 0.00011 0.00000 -0.00928 -0.00929 -2.64621 D76 -1.75060 -0.00052 0.00000 -0.01616 -0.01612 -1.76672 D77 2.65995 -0.00027 0.00000 -0.00780 -0.00780 2.65215 D78 0.02061 -0.00013 0.00000 -0.01625 -0.01625 0.00435 D79 1.20341 0.00018 0.00000 0.00286 0.00288 1.20628 D80 -1.94754 0.00023 0.00000 0.00018 0.00019 -1.94735 D81 -3.12736 -0.00008 0.00000 0.00393 0.00393 -3.12343 D82 0.00488 -0.00003 0.00000 0.00125 0.00125 0.00612 D83 -0.45453 0.00000 0.00000 0.01274 0.01272 -0.44181 D84 2.67771 0.00005 0.00000 0.01006 0.01003 2.68774 D85 -0.01049 0.00007 0.00000 -0.00116 -0.00117 -0.01165 D86 3.12370 0.00011 0.00000 -0.00328 -0.00329 3.12041 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.119989 0.001800 NO RMS Displacement 0.022553 0.001200 NO Predicted change in Energy=-2.897913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906322 -0.702998 -1.421112 2 6 0 -1.325726 -1.358761 -0.265890 3 6 0 -2.404504 -0.762559 0.572971 4 6 0 -2.395976 0.760812 0.583195 5 6 0 -1.330658 1.355554 -0.273566 6 6 0 -0.911931 0.694114 -1.425500 7 1 0 -0.432513 -1.259900 -2.243650 8 1 0 -1.169142 -2.444857 -0.160661 9 1 0 -3.388924 -1.121535 0.159483 10 1 0 -3.387020 1.137429 0.203649 11 1 0 -1.179449 2.443406 -0.178712 12 1 0 -0.446043 1.249134 -2.253819 13 1 0 -2.297295 1.136124 1.636734 14 1 0 -2.339145 -1.153526 1.622921 15 6 0 1.457788 -1.138416 0.184370 16 6 0 0.294554 -0.698476 1.002930 17 6 0 0.296248 0.710503 0.996681 18 6 0 1.459178 1.140652 0.172440 19 1 0 -0.102364 -1.339632 1.794102 20 1 0 -0.095674 1.359628 1.783828 21 8 0 1.931008 -2.219975 -0.124955 22 8 0 1.933792 2.218425 -0.147906 23 8 0 2.129287 -0.001841 -0.307514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393004 0.000000 3 C 2.494887 1.490942 0.000000 4 C 2.894660 2.521701 1.523430 0.000000 5 C 2.394694 2.714330 2.521145 1.490859 0.000000 6 C 1.397131 2.393787 2.888522 2.498338 1.392762 7 H 1.100547 2.172357 3.474111 3.991180 3.395363 8 H 2.166075 1.102359 2.212343 3.512087 3.805516 9 H 2.972670 2.119907 1.126463 2.169956 3.249609 10 H 3.490112 3.271142 2.170643 1.126083 2.122249 11 H 3.393820 3.805978 3.513403 2.211687 1.102399 12 H 2.171654 3.395117 3.984121 3.476974 2.171468 13 H 3.829830 3.284567 2.179010 1.122738 2.152157 14 H 3.394421 2.153311 1.122284 2.179209 3.302906 15 C 2.890704 2.828291 3.899945 4.314814 3.768954 16 C 2.705199 2.161293 2.733841 3.089442 2.913725 17 C 3.047931 2.916632 3.105399 2.724256 2.162507 18 C 3.396180 3.767610 4.325583 3.895537 2.833423 19 H 3.374796 2.395944 2.669086 3.337487 3.612199 20 H 3.896565 3.619947 3.361629 2.662985 2.399598 21 O 3.468671 3.371626 4.626859 5.301826 4.841999 22 O 4.268725 4.840934 5.312884 4.626666 3.378901 23 O 3.308570 3.712152 4.680727 4.674720 3.716838 6 7 8 9 10 6 C 0.000000 7 H 2.171954 0.000000 8 H 3.393982 2.507107 0.000000 9 H 3.456045 3.812421 2.604055 0.000000 10 H 2.996118 4.523889 4.229004 2.259397 0.000000 11 H 2.164733 4.305387 4.888307 4.207727 2.593289 12 H 1.100551 2.509091 4.306942 4.483821 3.834186 13 H 3.389968 4.927040 4.162545 2.910490 1.800342 14 H 3.839737 4.312415 2.493512 1.801307 2.891513 15 C 3.400796 3.079492 2.954081 4.846805 5.352757 16 C 3.048308 3.374033 2.558553 3.802419 4.190869 17 C 2.706829 3.861777 3.666484 4.199733 3.791784 18 C 2.893953 3.895977 4.458126 5.349930 4.846299 19 H 3.893245 4.052011 2.486088 3.677094 4.410707 20 H 3.377717 4.816219 4.405392 4.431723 3.657772 21 O 4.273831 3.316149 3.108500 5.439591 6.297743 22 O 3.471874 4.700031 5.601300 6.291353 5.440881 23 O 3.314099 3.448789 4.107252 5.649995 5.655870 11 12 13 14 15 11 H 0.000000 12 H 2.504045 0.000000 13 H 2.500882 4.310024 0.000000 14 H 4.186729 4.938191 2.290075 0.000000 15 C 4.462768 3.907650 4.624234 4.060340 0.000000 16 C 3.666113 3.866275 3.238078 2.743689 1.488859 17 C 2.561676 3.377406 2.705048 3.288173 2.329705 18 C 2.963583 3.086805 4.031782 4.668448 2.279100 19 H 4.400396 4.817208 3.312380 2.251028 2.250733 20 H 2.490122 4.054327 2.217820 3.372685 3.348393 21 O 5.605797 4.713507 5.678512 4.735672 1.220405 22 O 3.121512 3.322350 4.717882 5.723974 3.406665 23 O 4.116255 3.461988 4.966859 5.001984 1.408780 16 17 18 19 20 16 C 0.000000 17 C 1.408994 0.000000 18 C 2.329904 1.488894 0.000000 19 H 1.092968 2.235582 3.349628 0.000000 20 H 2.235593 1.092962 2.249908 2.699288 0.000000 21 O 2.503011 3.538109 3.406594 2.931277 4.534805 22 O 3.538338 2.503090 1.220440 4.536198 2.930505 23 O 2.359832 2.359744 1.408792 3.344658 3.343316 21 22 23 21 O 0.000000 22 O 4.438460 0.000000 23 O 2.234449 2.234564 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 -0.844971 0.696138 1.436024 2 6 0 -1.302960 1.355564 0.297664 3 6 0 -2.407789 0.760816 -0.507653 4 6 0 -2.397399 -0.762491 -0.523931 5 6 0 -1.303714 -1.358765 0.295196 6 6 0 -0.848414 -0.700988 1.435292 7 1 0 -0.345264 1.250698 2.244701 8 1 0 -1.151480 2.442290 0.191482 9 1 0 -3.378646 1.116696 -0.060768 10 1 0 -3.374925 -1.142081 -0.113545 11 1 0 -1.154122 -2.446015 0.191311 12 1 0 -0.354826 -1.258375 2.245788 13 1 0 -2.332758 -1.133699 -1.581554 14 1 0 -2.377443 1.155815 -1.557689 15 6 0 1.464616 1.141275 -0.244401 16 6 0 0.275816 0.702580 -1.026067 17 6 0 0.279751 -0.706409 -1.025224 18 6 0 1.469691 -1.137816 -0.241173 19 1 0 -0.147746 1.346071 -1.801369 20 1 0 -0.136820 -1.353195 -1.801563 21 8 0 1.946156 2.222410 0.053352 22 8 0 1.956108 -2.216035 0.059356 23 8 0 2.153518 0.003922 0.220897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581295 0.8577901 0.6507565 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6132776754 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001409 -0.000061 0.002755 Ang= -0.35 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) = -0.514914175255E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084247 0.000115501 -0.000154867 2 6 -0.000341761 0.000004814 0.000317466 3 6 0.000068495 0.000152713 -0.000149080 4 6 0.000129960 -0.000217742 -0.000020716 5 6 -0.000241157 0.000109084 0.000526741 6 6 0.000087719 -0.000099052 -0.000297923 7 1 0.000009090 0.000004039 -0.000062526 8 1 -0.000036369 0.000018395 -0.000015929 9 1 0.000132038 -0.000005056 0.000128081 10 1 0.000097018 -0.000075421 -0.000109627 11 1 -0.000042327 0.000008188 0.000081118 12 1 0.000067190 0.000009210 -0.000080806 13 1 -0.000031886 -0.000045961 -0.000146423 14 1 0.000189515 0.000072194 -0.000047958 15 6 -0.000071004 0.000118907 -0.000025390 16 6 -0.000454955 0.000373906 0.000189160 17 6 -0.000304687 -0.000413544 0.000016789 18 6 0.000036729 -0.000074990 0.000126679 19 1 0.000082281 0.000117342 0.000099517 20 1 0.000038235 -0.000048452 0.000014802 21 8 0.000136256 -0.000416811 -0.000132137 22 8 0.000068950 0.000289677 -0.000157597 23 8 0.000296425 0.000003057 -0.000099373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526741 RMS 0.000175709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455716 RMS 0.000099960 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07486 0.00016 0.00430 0.00805 0.00861 Eigenvalues --- 0.01174 0.01387 0.01836 0.01986 0.02361 Eigenvalues --- 0.02627 0.02842 0.03198 0.03469 0.03700 Eigenvalues --- 0.03792 0.03937 0.04849 0.05089 0.05320 Eigenvalues --- 0.05983 0.06857 0.07066 0.07356 0.07648 Eigenvalues --- 0.08190 0.08732 0.09092 0.09497 0.10788 Eigenvalues --- 0.11226 0.12538 0.13035 0.15103 0.15177 Eigenvalues --- 0.15766 0.20649 0.22467 0.24956 0.25095 Eigenvalues --- 0.28505 0.30339 0.31239 0.31284 0.31487 Eigenvalues --- 0.31625 0.31653 0.33374 0.33405 0.33781 Eigenvalues --- 0.33832 0.33873 0.33923 0.34911 0.37040 Eigenvalues --- 0.39292 0.43427 0.46960 0.53838 0.56083 Eigenvalues --- 0.64891 0.94944 1.02544 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.58123 0.55392 -0.14962 0.14747 0.13107 D75 D67 R13 D47 D38 1 -0.12821 -0.12541 -0.11876 0.11631 -0.11597 RFO step: Lambda0=5.482012844D-08 Lambda=-1.05794473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05340959 RMS(Int)= 0.00151946 Iteration 2 RMS(Cart)= 0.00195367 RMS(Int)= 0.00037283 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00037283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00027 0.00000 0.00276 0.00290 2.63529 R2 2.64019 -0.00003 0.00000 0.00123 0.00149 2.64168 R3 2.07973 0.00005 0.00000 0.00081 0.00081 2.08055 R4 2.81747 -0.00037 0.00000 -0.00689 -0.00691 2.81056 R5 2.08316 -0.00002 0.00000 -0.00047 -0.00047 2.08269 R6 4.08425 -0.00005 0.00000 0.00444 0.00434 4.08859 R7 2.87886 -0.00033 0.00000 -0.00426 -0.00428 2.87458 R8 2.12871 -0.00016 0.00000 -0.00370 -0.00370 2.12501 R9 2.12081 -0.00006 0.00000 -0.00014 -0.00014 2.12067 R10 2.81731 -0.00029 0.00000 -0.00325 -0.00326 2.81406 R11 2.12799 -0.00007 0.00000 -0.00014 -0.00014 2.12785 R12 2.12167 -0.00016 0.00000 -0.00338 -0.00338 2.11829 R13 2.63194 0.00037 0.00000 0.00601 0.00612 2.63806 R14 2.08323 0.00001 0.00000 -0.00018 -0.00018 2.08305 R15 4.08655 -0.00005 0.00000 -0.00243 -0.00247 4.08408 R16 2.07974 0.00009 0.00000 0.00125 0.00125 2.08099 R17 2.81354 0.00031 0.00000 0.00595 0.00588 2.81941 R18 2.30623 0.00046 0.00000 0.00272 0.00272 2.30896 R19 2.66221 0.00021 0.00000 0.00210 0.00230 2.66451 R20 2.66261 -0.00035 0.00000 -0.00700 -0.00749 2.65513 R21 2.06541 -0.00003 0.00000 -0.00010 -0.00010 2.06531 R22 2.81360 0.00027 0.00000 0.00332 0.00324 2.81685 R23 2.06540 -0.00003 0.00000 -0.00101 -0.00101 2.06438 R24 2.30630 0.00032 0.00000 0.00202 0.00202 2.30832 R25 2.66223 0.00022 0.00000 0.00342 0.00362 2.66585 A1 2.06252 -0.00007 0.00000 0.00148 0.00101 2.06353 A2 2.10740 0.00007 0.00000 0.00124 0.00148 2.10888 A3 2.10064 0.00000 0.00000 -0.00342 -0.00320 2.09744 A4 2.09001 0.00004 0.00000 0.01369 0.01308 2.10309 A5 2.09463 -0.00002 0.00000 -0.00064 -0.00052 2.09411 A6 1.68839 0.00008 0.00000 -0.00476 -0.00461 1.68378 A7 2.02980 -0.00001 0.00000 -0.00795 -0.00752 2.02227 A8 1.66088 -0.00012 0.00000 -0.01367 -0.01403 1.64685 A9 1.70971 0.00002 0.00000 0.00548 0.00568 1.71539 A10 1.98187 0.00008 0.00000 0.00291 0.00089 1.98276 A11 1.87377 -0.00004 0.00000 0.00433 0.00489 1.87866 A12 1.92296 -0.00006 0.00000 -0.00831 -0.00766 1.91530 A13 1.90289 0.00000 0.00000 0.00283 0.00348 1.90637 A14 1.91957 -0.00003 0.00000 -0.00191 -0.00140 1.91817 A15 1.85802 0.00004 0.00000 0.00031 0.00002 1.85803 A16 1.98128 0.00009 0.00000 0.00111 -0.00094 1.98034 A17 1.90418 -0.00002 0.00000 -0.00207 -0.00147 1.90272 A18 1.91884 -0.00004 0.00000 0.00053 0.00111 1.91995 A19 1.87734 -0.00003 0.00000 -0.00779 -0.00719 1.87014 A20 1.92101 -0.00005 0.00000 0.00378 0.00442 1.92542 A21 1.85650 0.00005 0.00000 0.00443 0.00413 1.86063 A22 2.09518 -0.00001 0.00000 -0.01184 -0.01241 2.08277 A23 2.02888 0.00001 0.00000 0.00261 0.00300 2.03188 A24 1.65191 -0.00011 0.00000 0.00761 0.00727 1.65918 A25 2.09275 0.00000 0.00000 0.00315 0.00323 2.09598 A26 1.68906 0.00006 0.00000 0.00896 0.00904 1.69809 A27 1.71188 0.00003 0.00000 -0.00115 -0.00096 1.71093 A28 2.06407 -0.00011 0.00000 -0.00444 -0.00493 2.05914 A29 2.10014 0.00001 0.00000 -0.00164 -0.00139 2.09875 A30 2.10629 0.00010 0.00000 0.00569 0.00592 2.11221 A31 2.35205 -0.00002 0.00000 -0.00166 -0.00157 2.35048 A32 1.90284 -0.00002 0.00000 -0.00052 -0.00076 1.90208 A33 2.02825 0.00004 0.00000 0.00207 0.00216 2.03042 A34 1.74435 -0.00007 0.00000 0.02750 0.02804 1.77239 A35 1.87947 0.00003 0.00000 -0.01286 -0.01387 1.86560 A36 1.54429 0.00005 0.00000 -0.00333 -0.00295 1.54134 A37 1.86723 0.00007 0.00000 0.00048 0.00063 1.86786 A38 2.10409 0.00000 0.00000 -0.00599 -0.00604 2.09805 A39 2.20218 -0.00008 0.00000 0.00084 0.00075 2.20293 A40 1.87547 0.00003 0.00000 0.01429 0.01337 1.88885 A41 1.74798 -0.00002 0.00000 -0.02717 -0.02660 1.72138 A42 1.54690 0.00001 0.00000 0.00912 0.00941 1.55632 A43 1.86742 0.00006 0.00000 0.00205 0.00216 1.86958 A44 2.20220 -0.00008 0.00000 -0.00351 -0.00363 2.19857 A45 2.10272 0.00001 0.00000 0.00193 0.00199 2.10471 A46 2.35208 -0.00001 0.00000 0.00010 0.00021 2.35229 A47 1.90269 0.00000 0.00000 -0.00075 -0.00099 1.90170 A48 2.02837 0.00000 0.00000 0.00071 0.00082 2.02918 A49 1.88452 -0.00011 0.00000 -0.00128 -0.00122 1.88330 D1 0.59156 -0.00004 0.00000 -0.01466 -0.01494 0.57662 D2 -2.95408 -0.00001 0.00000 -0.00214 -0.00216 -2.95624 D3 -1.15195 0.00005 0.00000 0.00122 0.00156 -1.15039 D4 -2.71952 -0.00004 0.00000 -0.01965 -0.01994 -2.73946 D5 0.01802 -0.00001 0.00000 -0.00714 -0.00716 0.01087 D6 1.82015 0.00005 0.00000 -0.00377 -0.00343 1.81672 D7 0.00480 -0.00001 0.00000 -0.02087 -0.02081 -0.01601 D8 2.97714 0.00000 0.00000 -0.02288 -0.02284 2.95430 D9 -2.96798 -0.00002 0.00000 -0.01637 -0.01632 -2.98430 D10 0.00436 -0.00001 0.00000 -0.01837 -0.01835 -0.01399 D11 -0.58135 0.00002 0.00000 0.08783 0.08783 -0.49353 D12 1.52333 0.00005 0.00000 0.09618 0.09617 1.61950 D13 -2.74337 0.00004 0.00000 0.09462 0.09489 -2.64847 D14 2.94974 -0.00001 0.00000 0.07435 0.07422 3.02395 D15 -1.22877 0.00002 0.00000 0.08271 0.08256 -1.14620 D16 0.78772 0.00002 0.00000 0.08114 0.08128 0.86901 D17 1.17786 0.00004 0.00000 0.07683 0.07644 1.25430 D18 -3.00064 0.00007 0.00000 0.08518 0.08479 -2.91586 D19 -0.98415 0.00007 0.00000 0.08362 0.08351 -0.90065 D20 -0.94579 -0.00002 0.00000 0.04975 0.04976 -0.89603 D21 1.00098 0.00004 0.00000 0.05757 0.05742 1.05840 D22 -3.05370 -0.00002 0.00000 0.05446 0.05429 -2.99941 D23 -3.05451 -0.00005 0.00000 0.03921 0.03979 -3.01473 D24 -1.10774 0.00001 0.00000 0.04703 0.04744 -1.06030 D25 1.12076 -0.00005 0.00000 0.04391 0.04431 1.16508 D26 1.17784 -0.00001 0.00000 0.04919 0.04939 1.22723 D27 3.12461 0.00005 0.00000 0.05701 0.05705 -3.10152 D28 -0.93007 -0.00002 0.00000 0.05390 0.05392 -0.87615 D29 0.02399 -0.00004 0.00000 -0.11697 -0.11697 -0.09298 D30 2.11723 -0.00004 0.00000 -0.12759 -0.12771 1.98952 D31 -2.13631 -0.00001 0.00000 -0.12314 -0.12294 -2.25924 D32 -2.06419 -0.00005 0.00000 -0.12631 -0.12621 -2.19041 D33 0.02905 -0.00005 0.00000 -0.13693 -0.13695 -0.10790 D34 2.05870 -0.00002 0.00000 -0.13248 -0.13218 1.92651 D35 2.18785 -0.00009 0.00000 -0.12723 -0.12745 2.06040 D36 -2.00210 -0.00008 0.00000 -0.13785 -0.13818 -2.14028 D37 0.02755 -0.00006 0.00000 -0.13340 -0.13341 -0.10586 D38 0.54542 0.00003 0.00000 0.08826 0.08816 0.63357 D39 -2.97969 0.00005 0.00000 0.07231 0.07243 -2.90726 D40 -1.21020 0.00003 0.00000 0.07543 0.07571 -1.13449 D41 -1.56300 0.00003 0.00000 0.09558 0.09554 -1.46747 D42 1.19508 0.00004 0.00000 0.07963 0.07981 1.27489 D43 2.96457 0.00003 0.00000 0.08275 0.08309 3.04765 D44 2.70453 0.00001 0.00000 0.09266 0.09233 2.79686 D45 -0.82057 0.00003 0.00000 0.07672 0.07660 -0.74397 D46 0.94892 0.00001 0.00000 0.07984 0.07988 1.02880 D47 -0.58669 0.00006 0.00000 -0.01348 -0.01318 -0.59987 D48 2.72478 0.00005 0.00000 -0.01072 -0.01039 2.71439 D49 2.95244 0.00003 0.00000 0.00334 0.00336 2.95580 D50 -0.01928 0.00003 0.00000 0.00609 0.00615 -0.01313 D51 1.14782 -0.00004 0.00000 -0.00167 -0.00200 1.14582 D52 -1.82390 -0.00004 0.00000 0.00109 0.00079 -1.82311 D53 1.10548 -0.00010 0.00000 0.04718 0.04680 1.15227 D54 3.05269 -0.00003 0.00000 0.04284 0.04230 3.09499 D55 -1.12320 -0.00003 0.00000 0.04444 0.04400 -1.07921 D56 -1.00694 -0.00008 0.00000 0.05635 0.05652 -0.95043 D57 0.94027 -0.00002 0.00000 0.05201 0.05202 0.99229 D58 3.04756 -0.00001 0.00000 0.05361 0.05371 3.10128 D59 -3.12927 -0.00010 0.00000 0.05120 0.05120 -3.07808 D60 -1.18206 -0.00004 0.00000 0.04686 0.04670 -1.13536 D61 0.92523 -0.00003 0.00000 0.04846 0.04839 0.97363 D62 -1.20455 0.00002 0.00000 -0.00424 -0.00475 -1.20930 D63 3.12231 0.00000 0.00000 -0.00137 -0.00115 3.12117 D64 0.43856 0.00004 0.00000 0.00714 0.00724 0.44580 D65 1.94750 0.00005 0.00000 0.00924 0.00861 1.95612 D66 -0.00882 0.00003 0.00000 0.01210 0.01221 0.00340 D67 -2.69257 0.00007 0.00000 0.02062 0.02061 -2.67196 D68 0.01265 -0.00002 0.00000 -0.00192 -0.00208 0.01057 D69 -3.12066 0.00000 0.00000 0.00877 0.00854 -3.11212 D70 0.00412 0.00003 0.00000 -0.06650 -0.06643 -0.06232 D71 -1.86020 0.00002 0.00000 -0.04266 -0.04284 -1.90304 D72 1.77519 0.00003 0.00000 -0.04449 -0.04480 1.73039 D73 1.86591 -0.00002 0.00000 -0.04058 -0.04034 1.82557 D74 0.00159 -0.00003 0.00000 -0.01674 -0.01675 -0.01516 D75 -2.64621 -0.00002 0.00000 -0.01858 -0.01871 -2.66491 D76 -1.76672 -0.00003 0.00000 -0.05205 -0.05169 -1.81841 D77 2.65215 -0.00004 0.00000 -0.02821 -0.02810 2.62405 D78 0.00435 -0.00003 0.00000 -0.03004 -0.03006 -0.02570 D79 1.20628 -0.00006 0.00000 0.00448 0.00501 1.21129 D80 -1.94735 -0.00003 0.00000 0.01085 0.01148 -1.93587 D81 -3.12343 -0.00002 0.00000 0.00983 0.00964 -3.11379 D82 0.00612 0.00002 0.00000 0.01621 0.01610 0.02223 D83 -0.44181 -0.00006 0.00000 0.00968 0.00955 -0.43226 D84 2.68774 -0.00002 0.00000 0.01606 0.01602 2.70376 D85 -0.01165 0.00000 0.00000 -0.00856 -0.00835 -0.02000 D86 3.12041 0.00003 0.00000 -0.00351 -0.00323 3.11718 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.242537 0.001800 NO RMS Displacement 0.053392 0.001200 NO Predicted change in Energy=-6.486646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929433 -0.715479 -1.423352 2 6 0 -1.352822 -1.357625 -0.260113 3 6 0 -2.386848 -0.737573 0.610720 4 6 0 -2.407325 0.782018 0.544674 5 6 0 -1.307923 1.354541 -0.280589 6 6 0 -0.896016 0.682010 -1.432480 7 1 0 -0.476842 -1.285257 -2.249587 8 1 0 -1.226646 -2.447481 -0.155520 9 1 0 -3.387690 -1.135786 0.287828 10 1 0 -3.378147 1.116143 0.082336 11 1 0 -1.133493 2.438411 -0.181247 12 1 0 -0.405637 1.219815 -2.258896 13 1 0 -2.381018 1.211245 1.579854 14 1 0 -2.238919 -1.071895 1.671710 15 6 0 1.472935 -1.125876 0.141368 16 6 0 0.304747 -0.731314 0.981384 17 6 0 0.279857 0.673032 1.017596 18 6 0 1.443287 1.153233 0.218997 19 1 0 -0.065572 -1.404012 1.759078 20 1 0 -0.134661 1.286929 1.820527 21 8 0 1.963731 -2.190980 -0.201535 22 8 0 1.904079 2.250636 -0.055720 23 8 0 2.129527 0.038566 -0.307015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394537 0.000000 3 C 2.502397 1.487287 0.000000 4 C 2.880935 2.517484 1.521163 0.000000 5 C 2.394607 2.712614 2.517032 1.489136 0.000000 6 C 1.397918 2.396503 2.900424 2.490621 1.396000 7 H 1.100977 2.174991 3.482734 3.975963 3.396495 8 H 2.166925 1.102110 2.203854 3.509121 3.804946 9 H 3.024536 2.118995 1.124508 2.169114 3.293972 10 H 3.408539 3.215391 2.167517 1.126008 2.115272 11 H 3.395804 3.803184 3.504994 2.212069 1.102302 12 H 2.172063 3.396394 3.998907 3.472525 2.178525 13 H 3.852092 3.322914 2.176499 1.120949 2.152514 14 H 3.379525 2.144469 1.122209 2.176135 3.250510 15 C 2.896230 2.863529 3.907556 4.342710 3.750159 16 C 2.702999 2.163589 2.717005 3.136275 2.923024 17 C 3.057543 2.902025 3.044121 2.730655 2.161200 18 C 3.437905 3.788427 4.289350 3.882148 2.803438 19 H 3.368707 2.395057 2.674171 3.425976 3.648738 20 H 3.894105 3.578638 3.261072 2.654758 2.407448 21 O 3.469919 3.420151 4.658292 5.338695 4.825006 22 O 4.324008 4.865052 5.271203 4.594074 3.342231 23 O 3.342459 3.752107 4.673572 4.675588 3.680836 6 7 8 9 10 6 C 0.000000 7 H 2.171062 0.000000 8 H 3.396124 2.509599 0.000000 9 H 3.531612 3.864434 2.566556 0.000000 10 H 2.940087 4.429690 4.169526 2.261306 0.000000 11 H 2.169545 4.309864 4.886847 4.251625 2.618462 12 H 1.101213 2.506101 4.306658 4.574636 3.785225 13 H 3.399923 4.952073 4.210745 2.862040 1.801631 14 H 3.809930 4.304301 2.501139 1.799690 2.934529 15 C 3.370072 3.089288 3.020351 4.862841 5.344449 16 C 3.044020 3.370001 2.565725 3.778718 4.217238 17 C 2.717652 3.883552 3.658327 4.153948 3.801586 18 C 2.902028 3.965733 4.498216 5.346277 4.823513 19 H 3.902201 4.031456 2.470345 3.643211 4.487294 20 H 3.395239 4.826910 4.363830 4.336002 3.683841 21 O 4.236443 3.312287 3.201002 5.476368 6.289142 22 O 3.492362 4.794202 5.646565 6.291955 5.404447 23 O 3.291597 3.509880 4.179388 5.672092 5.625589 11 12 13 14 15 11 H 0.000000 12 H 2.516223 0.000000 13 H 2.482687 4.317199 0.000000 14 H 4.120396 4.905356 2.289401 0.000000 15 C 4.427380 3.846111 4.731209 4.015311 0.000000 16 C 3.669795 3.848502 3.368240 2.657590 1.491968 17 C 2.559559 3.391795 2.772375 3.133188 2.329653 18 C 2.907175 3.092396 4.059631 4.540948 2.280624 19 H 4.435034 4.810845 3.497568 2.200312 2.249744 20 H 2.516083 4.088965 2.260481 3.164506 3.350459 21 O 5.569961 4.634670 5.798735 4.735363 1.221846 22 O 3.045958 3.354306 4.702924 5.584591 3.409628 23 O 4.052453 3.410608 5.027969 4.922580 1.409996 16 17 18 19 20 16 C 0.000000 17 C 1.405033 0.000000 18 C 2.330026 1.490611 0.000000 19 H 1.092917 2.232315 3.344847 0.000000 20 H 2.229472 1.092425 2.252264 2.692530 0.000000 21 O 2.506422 3.538966 3.410495 2.929401 4.537382 22 O 3.539134 2.505781 1.221512 4.530945 2.933512 23 O 2.362733 2.361868 1.410708 3.341890 3.348342 21 22 23 21 O 0.000000 22 O 4.444409 0.000000 23 O 2.238190 2.237683 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 -0.870282 0.759465 1.415180 2 6 0 -1.330138 1.369357 0.248433 3 6 0 -2.389718 0.725262 -0.572818 4 6 0 -2.406212 -0.791961 -0.464656 5 6 0 -1.281170 -1.341213 0.341650 6 6 0 -0.834818 -0.637237 1.461473 7 1 0 -0.393170 1.351833 2.211179 8 1 0 -1.208635 2.455997 0.110244 9 1 0 -3.380641 1.131729 -0.230220 10 1 0 -3.361898 -1.113729 0.036365 11 1 0 -1.108502 -2.427320 0.266642 12 1 0 -0.318517 -1.152015 2.286765 13 1 0 -2.411273 -1.249342 -1.488034 14 1 0 -2.274984 1.030491 -1.646608 15 6 0 1.482198 1.127930 -0.233523 16 6 0 0.289181 0.710025 -1.026010 17 6 0 0.264978 -0.694797 -1.023033 18 6 0 1.453077 -1.152463 -0.247867 19 1 0 -0.105787 1.361031 -1.810011 20 1 0 -0.173305 -1.330614 -1.795715 21 8 0 1.981969 2.202230 0.064836 22 8 0 1.923517 -2.241739 0.042405 23 8 0 2.153781 -0.023524 0.226062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562110 0.8571571 0.6505755 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5148058181 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008897 0.000608 0.002521 Ang= 1.06 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) = -0.512733341159E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121153 0.000229275 0.001407130 2 6 0.002669210 -0.000517403 -0.003176757 3 6 -0.000944684 0.000121409 0.001097073 4 6 -0.000725456 0.000511647 -0.000085902 5 6 0.001305347 -0.000685586 -0.003073646 6 6 -0.000214512 0.000269309 0.002304898 7 1 -0.000330649 -0.000144914 0.000350420 8 1 0.000444851 -0.000330407 -0.000332335 9 1 -0.000985130 -0.000066762 -0.000271305 10 1 -0.000511588 0.000275773 0.000218451 11 1 0.000214131 -0.000129682 -0.000079529 12 1 -0.000506856 0.000021833 0.000603419 13 1 0.000149808 0.000261065 0.000681611 14 1 -0.000556123 -0.000190158 0.000734000 15 6 0.000981128 -0.001056715 0.000509467 16 6 0.001029519 -0.003579518 -0.001483681 17 6 0.001964968 0.003903023 -0.000676608 18 6 0.000134035 0.000175417 -0.000974856 19 1 -0.000077976 -0.000265170 0.000014015 20 1 -0.000240297 0.000464652 0.000093979 21 8 -0.001471290 0.003204881 0.000443871 22 8 -0.000811179 -0.002347165 0.000545893 23 8 -0.001396101 -0.000124805 0.001150389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903023 RMS 0.001236137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003509311 RMS 0.000680834 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 8 9 10 12 13 14 21 22 25 26 31 32 34 35 36 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07462 0.00109 0.00362 0.00805 0.00853 Eigenvalues --- 0.01173 0.01428 0.01823 0.01987 0.02360 Eigenvalues --- 0.02637 0.02790 0.03209 0.03488 0.03690 Eigenvalues --- 0.03808 0.03932 0.04863 0.05087 0.05308 Eigenvalues --- 0.05929 0.06846 0.07066 0.07360 0.07647 Eigenvalues --- 0.08191 0.08726 0.09094 0.09499 0.10767 Eigenvalues --- 0.11207 0.12565 0.13039 0.15080 0.15184 Eigenvalues --- 0.15757 0.20643 0.22476 0.24953 0.25099 Eigenvalues --- 0.28539 0.30510 0.31243 0.31323 0.31492 Eigenvalues --- 0.31640 0.31659 0.33376 0.33426 0.33783 Eigenvalues --- 0.33836 0.33873 0.33931 0.34944 0.37188 Eigenvalues --- 0.39437 0.43425 0.46933 0.53815 0.56196 Eigenvalues --- 0.64898 0.94945 1.02628 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57824 0.55691 -0.14870 0.14665 0.12919 D75 D67 R13 D38 D1 1 -0.12760 -0.12331 -0.12020 -0.11816 -0.11670 RFO step: Lambda0=4.609430809D-07 Lambda=-3.99491935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03380811 RMS(Int)= 0.00056373 Iteration 2 RMS(Cart)= 0.00073653 RMS(Int)= 0.00014186 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63529 -0.00193 0.00000 -0.00344 -0.00336 2.63193 R2 2.64168 -0.00020 0.00000 -0.00118 -0.00106 2.64063 R3 2.08055 -0.00032 0.00000 -0.00069 -0.00069 2.07985 R4 2.81056 0.00309 0.00000 0.00716 0.00716 2.81772 R5 2.08269 0.00035 0.00000 0.00068 0.00068 2.08337 R6 4.08859 -0.00015 0.00000 -0.00340 -0.00345 4.08514 R7 2.87458 0.00126 0.00000 0.00370 0.00367 2.87826 R8 2.12501 0.00098 0.00000 0.00297 0.00297 2.12798 R9 2.12067 0.00068 0.00000 0.00085 0.00085 2.12152 R10 2.81406 0.00136 0.00000 0.00271 0.00270 2.81676 R11 2.12785 0.00043 0.00000 0.00041 0.00041 2.12826 R12 2.11829 0.00073 0.00000 0.00262 0.00262 2.12090 R13 2.63806 -0.00257 0.00000 -0.00606 -0.00602 2.63204 R14 2.08305 -0.00010 0.00000 0.00001 0.00001 2.08306 R15 4.08408 -0.00021 0.00000 0.00358 0.00356 4.08764 R16 2.08099 -0.00067 0.00000 -0.00129 -0.00129 2.07970 R17 2.81941 -0.00193 0.00000 -0.00487 -0.00489 2.81452 R18 2.30896 -0.00351 0.00000 -0.00273 -0.00273 2.30622 R19 2.66451 -0.00149 0.00000 -0.00243 -0.00235 2.66216 R20 2.65513 0.00278 0.00000 0.00726 0.00707 2.66220 R21 2.06531 0.00020 0.00000 0.00022 0.00022 2.06553 R22 2.81685 -0.00158 0.00000 -0.00310 -0.00313 2.81372 R23 2.06438 0.00042 0.00000 0.00097 0.00097 2.06535 R24 2.30832 -0.00254 0.00000 -0.00201 -0.00201 2.30632 R25 2.66585 -0.00152 0.00000 -0.00334 -0.00326 2.66259 A1 2.06353 0.00038 0.00000 0.00029 0.00013 2.06366 A2 2.10888 -0.00055 0.00000 -0.00216 -0.00208 2.10680 A3 2.09744 0.00018 0.00000 0.00250 0.00257 2.10001 A4 2.10309 -0.00037 0.00000 -0.00738 -0.00757 2.09552 A5 2.09411 0.00009 0.00000 -0.00082 -0.00077 2.09334 A6 1.68378 -0.00034 0.00000 0.00332 0.00333 1.68712 A7 2.02227 0.00028 0.00000 0.00544 0.00557 2.02784 A8 1.64685 0.00044 0.00000 0.00695 0.00681 1.65366 A9 1.71539 -0.00008 0.00000 -0.00308 -0.00297 1.71242 A10 1.98276 -0.00061 0.00000 -0.00006 -0.00076 1.98199 A11 1.87866 0.00042 0.00000 -0.00186 -0.00167 1.87699 A12 1.91530 0.00039 0.00000 0.00523 0.00546 1.92076 A13 1.90637 -0.00013 0.00000 -0.00266 -0.00242 1.90394 A14 1.91817 0.00017 0.00000 0.00005 0.00021 1.91838 A15 1.85803 -0.00022 0.00000 -0.00085 -0.00096 1.85707 A16 1.98034 -0.00027 0.00000 0.00179 0.00108 1.98142 A17 1.90272 -0.00003 0.00000 0.00086 0.00108 1.90380 A18 1.91995 0.00020 0.00000 -0.00102 -0.00083 1.91912 A19 1.87014 0.00012 0.00000 0.00419 0.00440 1.87454 A20 1.92542 0.00011 0.00000 -0.00337 -0.00315 1.92227 A21 1.86063 -0.00013 0.00000 -0.00253 -0.00263 1.85800 A22 2.08277 -0.00003 0.00000 0.00838 0.00817 2.09095 A23 2.03188 -0.00002 0.00000 -0.00183 -0.00171 2.03017 A24 1.65918 0.00066 0.00000 -0.00254 -0.00264 1.65654 A25 2.09598 0.00006 0.00000 -0.00219 -0.00215 2.09383 A26 1.69809 -0.00038 0.00000 -0.00760 -0.00762 1.69047 A27 1.71093 -0.00026 0.00000 -0.00043 -0.00034 1.71059 A28 2.05914 0.00095 0.00000 0.00386 0.00366 2.06281 A29 2.09875 -0.00009 0.00000 0.00138 0.00147 2.10023 A30 2.11221 -0.00084 0.00000 -0.00487 -0.00478 2.10743 A31 2.35048 0.00020 0.00000 0.00135 0.00137 2.35185 A32 1.90208 0.00031 0.00000 0.00094 0.00084 1.90291 A33 2.03042 -0.00050 0.00000 -0.00206 -0.00204 2.02838 A34 1.77239 0.00023 0.00000 -0.02033 -0.02009 1.75230 A35 1.86560 -0.00014 0.00000 0.00983 0.00936 1.87496 A36 1.54134 0.00001 0.00000 0.00458 0.00475 1.54609 A37 1.86786 -0.00057 0.00000 -0.00092 -0.00086 1.86700 A38 2.09805 0.00007 0.00000 0.00355 0.00354 2.10160 A39 2.20293 0.00049 0.00000 -0.00046 -0.00050 2.20243 A40 1.88885 -0.00034 0.00000 -0.00860 -0.00902 1.87983 A41 1.72138 0.00029 0.00000 0.01713 0.01737 1.73875 A42 1.55632 -0.00008 0.00000 -0.00849 -0.00836 1.54796 A43 1.86958 -0.00058 0.00000 -0.00190 -0.00187 1.86771 A44 2.19857 0.00049 0.00000 0.00299 0.00295 2.20153 A45 2.10471 0.00018 0.00000 -0.00006 -0.00003 2.10468 A46 2.35229 0.00009 0.00000 -0.00010 -0.00005 2.35223 A47 1.90170 0.00017 0.00000 0.00109 0.00100 1.90270 A48 2.02918 -0.00025 0.00000 -0.00102 -0.00097 2.02821 A49 1.88330 0.00068 0.00000 0.00108 0.00110 1.88440 D1 0.57662 0.00002 0.00000 0.00824 0.00815 0.58477 D2 -2.95624 0.00007 0.00000 0.00133 0.00135 -2.95489 D3 -1.15039 -0.00021 0.00000 -0.00046 -0.00029 -1.15069 D4 -2.73946 0.00013 0.00000 0.01256 0.01245 -2.72701 D5 0.01087 0.00018 0.00000 0.00565 0.00565 0.01651 D6 1.81672 -0.00010 0.00000 0.00386 0.00400 1.82072 D7 -0.01601 -0.00002 0.00000 0.01159 0.01162 -0.00439 D8 2.95430 0.00001 0.00000 0.01350 0.01351 2.96780 D9 -2.98430 -0.00006 0.00000 0.00778 0.00782 -2.97648 D10 -0.01399 -0.00002 0.00000 0.00969 0.00970 -0.00429 D11 -0.49353 0.00019 0.00000 -0.05054 -0.05053 -0.54406 D12 1.61950 -0.00007 0.00000 -0.05524 -0.05524 1.56426 D13 -2.64847 0.00011 0.00000 -0.05454 -0.05443 -2.70291 D14 3.02395 0.00018 0.00000 -0.04270 -0.04274 2.98121 D15 -1.14620 -0.00008 0.00000 -0.04740 -0.04745 -1.19365 D16 0.86901 0.00009 0.00000 -0.04670 -0.04665 0.82236 D17 1.25430 -0.00001 0.00000 -0.04373 -0.04390 1.21040 D18 -2.91586 -0.00027 0.00000 -0.04844 -0.04860 -2.96446 D19 -0.90065 -0.00010 0.00000 -0.04773 -0.04780 -0.94845 D20 -0.89603 -0.00004 0.00000 -0.03412 -0.03411 -0.93014 D21 1.05840 -0.00063 0.00000 -0.04009 -0.04019 1.01821 D22 -2.99941 -0.00013 0.00000 -0.03701 -0.03706 -3.03647 D23 -3.01473 0.00032 0.00000 -0.02837 -0.02818 -3.04291 D24 -1.06030 -0.00027 0.00000 -0.03435 -0.03425 -1.09455 D25 1.16508 0.00023 0.00000 -0.03127 -0.03112 1.13395 D26 1.22723 -0.00005 0.00000 -0.03485 -0.03478 1.19246 D27 -3.10152 -0.00063 0.00000 -0.04083 -0.04085 3.14081 D28 -0.87615 -0.00014 0.00000 -0.03775 -0.03772 -0.91387 D29 -0.09298 0.00014 0.00000 0.06904 0.06902 -0.02396 D30 1.98952 0.00009 0.00000 0.07607 0.07603 2.06555 D31 -2.25924 0.00004 0.00000 0.07293 0.07301 -2.18624 D32 -2.19041 0.00010 0.00000 0.07333 0.07335 -2.11705 D33 -0.10790 0.00006 0.00000 0.08037 0.08036 -0.02754 D34 1.92651 0.00000 0.00000 0.07723 0.07734 2.00385 D35 2.06040 0.00034 0.00000 0.07587 0.07578 2.13618 D36 -2.14028 0.00030 0.00000 0.08291 0.08279 -2.05749 D37 -0.10586 0.00024 0.00000 0.07977 0.07977 -0.02610 D38 0.63357 -0.00028 0.00000 -0.05324 -0.05327 0.58030 D39 -2.90726 -0.00026 0.00000 -0.04241 -0.04235 -2.94960 D40 -1.13449 -0.00022 0.00000 -0.04458 -0.04443 -1.17893 D41 -1.46747 -0.00015 0.00000 -0.05828 -0.05831 -1.52578 D42 1.27489 -0.00013 0.00000 -0.04745 -0.04739 1.22750 D43 3.04765 -0.00009 0.00000 -0.04962 -0.04948 2.99818 D44 2.79686 -0.00012 0.00000 -0.05586 -0.05600 2.74087 D45 -0.74397 -0.00010 0.00000 -0.04503 -0.04507 -0.78904 D46 1.02880 -0.00006 0.00000 -0.04720 -0.04716 0.98164 D47 -0.59987 -0.00019 0.00000 0.00896 0.00905 -0.59082 D48 2.71439 -0.00031 0.00000 0.00638 0.00651 2.72090 D49 2.95580 -0.00019 0.00000 -0.00248 -0.00249 2.95331 D50 -0.01313 -0.00031 0.00000 -0.00506 -0.00503 -0.01816 D51 1.14582 0.00034 0.00000 0.00340 0.00324 1.14906 D52 -1.82311 0.00023 0.00000 0.00082 0.00070 -1.82241 D53 1.15227 0.00037 0.00000 -0.03275 -0.03283 1.11944 D54 3.09499 -0.00024 0.00000 -0.03026 -0.03044 3.06455 D55 -1.07921 -0.00005 0.00000 -0.03048 -0.03065 -1.10986 D56 -0.95043 0.00034 0.00000 -0.03946 -0.03934 -0.98977 D57 0.99229 -0.00027 0.00000 -0.03698 -0.03695 0.95534 D58 3.10128 -0.00008 0.00000 -0.03720 -0.03716 3.06412 D59 -3.07808 0.00043 0.00000 -0.03522 -0.03518 -3.11326 D60 -1.13536 -0.00018 0.00000 -0.03273 -0.03279 -1.16815 D61 0.97363 0.00002 0.00000 -0.03296 -0.03300 0.94063 D62 -1.20930 0.00002 0.00000 0.00832 0.00809 -1.20121 D63 3.12117 0.00028 0.00000 0.00620 0.00630 3.12747 D64 0.44580 0.00019 0.00000 0.00242 0.00247 0.44827 D65 1.95612 -0.00034 0.00000 -0.00460 -0.00488 1.95123 D66 0.00340 -0.00008 0.00000 -0.00672 -0.00668 -0.00328 D67 -2.67196 -0.00017 0.00000 -0.01050 -0.01051 -2.68247 D68 0.01057 -0.00007 0.00000 -0.00147 -0.00154 0.00902 D69 -3.11212 -0.00037 0.00000 -0.01177 -0.01186 -3.12398 D70 -0.06232 0.00018 0.00000 0.04585 0.04588 -0.01644 D71 -1.90304 0.00023 0.00000 0.03084 0.03078 -1.87227 D72 1.73039 0.00004 0.00000 0.02898 0.02886 1.75925 D73 1.82557 0.00014 0.00000 0.02669 0.02679 1.85235 D74 -0.01516 0.00019 0.00000 0.01168 0.01168 -0.00347 D75 -2.66491 0.00000 0.00000 0.00983 0.00977 -2.65515 D76 -1.81841 0.00006 0.00000 0.03214 0.03229 -1.78612 D77 2.62405 0.00011 0.00000 0.01713 0.01719 2.64124 D78 -0.02570 -0.00008 0.00000 0.01528 0.01527 -0.01043 D79 1.21129 0.00025 0.00000 -0.00502 -0.00476 1.20653 D80 -1.93587 0.00017 0.00000 -0.00989 -0.00960 -1.94547 D81 -3.11379 -0.00017 0.00000 -0.00815 -0.00824 -3.12203 D82 0.02223 -0.00025 0.00000 -0.01303 -0.01308 0.00915 D83 -0.43226 0.00013 0.00000 -0.00534 -0.00540 -0.43766 D84 2.70376 0.00005 0.00000 -0.01022 -0.01024 2.69353 D85 -0.02000 0.00018 0.00000 0.00871 0.00881 -0.01119 D86 3.11718 0.00012 0.00000 0.00485 0.00499 3.12217 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.144346 0.001800 NO RMS Displacement 0.033793 0.001200 NO Predicted change in Energy=-2.259152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912811 -0.705347 -1.421636 2 6 0 -1.333780 -1.358162 -0.265610 3 6 0 -2.397045 -0.754669 0.587951 4 6 0 -2.402501 0.768296 0.567876 5 6 0 -1.323269 1.356107 -0.275640 6 6 0 -0.904688 0.691981 -1.426146 7 1 0 -0.446967 -1.266375 -2.246004 8 1 0 -1.187132 -2.446067 -0.163650 9 1 0 -3.389172 -1.131468 0.211444 10 1 0 -3.386563 1.127494 0.154378 11 1 0 -1.163636 2.442418 -0.178051 12 1 0 -0.428940 1.242378 -2.251917 13 1 0 -2.333816 1.165465 1.615336 14 1 0 -2.298123 -1.122845 1.643899 15 6 0 1.461665 -1.135689 0.170065 16 6 0 0.297646 -0.710752 0.996343 17 6 0 0.291474 0.697986 1.004370 18 6 0 1.453953 1.143365 0.187505 19 1 0 -0.088966 -1.362349 1.784171 20 1 0 -0.109252 1.336282 1.795895 21 8 0 1.937522 -2.211437 -0.155054 22 8 0 1.923912 2.227013 -0.119648 23 8 0 2.129659 0.009678 -0.305858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392759 0.000000 3 C 2.498765 1.491074 0.000000 4 C 2.889456 2.521643 1.523107 0.000000 5 C 2.394030 2.714308 2.520747 1.490565 0.000000 6 C 1.397359 2.394588 2.894222 2.495074 1.392817 7 H 1.100612 2.171825 3.477923 3.985213 3.395240 8 H 2.165153 1.102470 2.211248 3.513457 3.806259 9 H 2.996814 2.122170 1.126077 2.170177 3.270052 10 H 3.458696 3.250968 2.170178 1.126225 2.119991 11 H 3.393795 3.805394 3.511329 2.212212 1.102306 12 H 2.171895 3.395138 3.990801 3.474325 2.172195 13 H 3.839583 3.302533 2.178631 1.122334 2.152519 14 H 3.389823 2.152105 1.122660 2.178332 3.283317 15 C 2.890821 2.837926 3.899930 4.326106 3.763451 16 C 2.704044 2.161762 2.725816 3.108369 2.918426 17 C 3.050435 2.912395 3.084112 2.730013 2.163086 18 C 3.407146 3.772851 4.311969 3.893276 2.823601 19 H 3.374548 2.398163 2.669728 3.372161 3.627166 20 H 3.894414 3.606841 3.326440 2.662636 2.401142 21 O 3.463659 3.382561 4.632785 5.313872 4.834736 22 O 4.282628 4.846374 5.297339 4.617185 3.365559 23 O 3.318561 3.723979 4.676983 4.677541 3.706278 6 7 8 9 10 6 C 0.000000 7 H 2.171828 0.000000 8 H 3.394263 2.505138 0.000000 9 H 3.489890 3.835860 2.591881 0.000000 10 H 2.974464 4.487056 4.208204 2.259685 0.000000 11 H 2.165370 4.306413 4.888563 4.228166 2.604024 12 H 1.100532 2.508825 4.305850 4.523966 3.814576 13 H 3.393702 4.938015 4.186029 2.891469 1.801143 14 H 3.828895 4.310304 2.500490 1.800664 2.909880 15 C 3.389380 3.081776 2.973984 4.851016 5.350473 16 C 3.046591 3.372829 2.561535 3.792847 4.202552 17 C 2.708920 3.868971 3.665462 4.186023 3.799331 18 C 2.893234 3.916926 4.470197 5.350822 4.840655 19 H 3.897668 4.047182 2.484837 3.663078 4.441812 20 H 3.380738 4.819214 4.394064 4.399790 3.671367 21 O 4.257190 3.309230 3.133462 5.447414 6.292066 22 O 3.473360 4.727178 5.614107 6.294273 5.430025 23 O 3.305729 3.468642 4.129408 5.659268 5.647126 11 12 13 14 15 11 H 0.000000 12 H 2.506151 0.000000 13 H 2.493225 4.311626 0.000000 14 H 4.161450 4.926003 2.288766 0.000000 15 C 4.451544 3.885305 4.667954 4.038361 0.000000 16 C 3.668382 3.859253 3.290582 2.706873 1.489378 17 C 2.560958 3.379166 2.735683 3.229618 2.329759 18 C 2.944986 3.083159 4.048010 4.618968 2.279133 19 H 4.413784 4.815620 3.384923 2.226525 2.249704 20 H 2.496342 4.061502 2.238406 3.295688 3.349887 21 O 5.592502 4.682501 5.725563 4.728842 1.220400 22 O 3.095603 3.324453 4.718612 5.670734 3.406666 23 O 4.096382 3.442836 4.994941 4.968844 1.408753 16 17 18 19 20 16 C 0.000000 17 C 1.408775 0.000000 18 C 2.330025 1.488956 0.000000 19 H 1.093033 2.235577 3.347916 0.000000 20 H 2.234994 1.092938 2.251166 2.698733 0.000000 21 O 2.503390 3.538147 3.406741 2.930562 4.536716 22 O 3.538452 2.503237 1.220450 4.534283 2.931973 23 O 2.360301 2.359956 1.408982 3.342600 3.345141 21 22 23 21 O 0.000000 22 O 4.438612 0.000000 23 O 2.234505 2.234632 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 -0.850495 0.715593 1.429452 2 6 0 -1.309379 1.360929 0.283701 3 6 0 -2.399728 0.751742 -0.530752 4 6 0 -2.403812 -0.771066 -0.500836 5 6 0 -1.297277 -1.353218 0.310621 6 6 0 -0.841576 -0.681676 1.442569 7 1 0 -0.358182 1.281977 2.234550 8 1 0 -1.166654 2.448201 0.170087 9 1 0 -3.379176 1.130673 -0.124374 10 1 0 -3.373646 -1.127881 -0.053077 11 1 0 -1.140416 -2.440087 0.214761 12 1 0 -0.338800 -1.226684 2.255805 13 1 0 -2.369260 -1.174875 -1.547439 14 1 0 -2.335590 1.113216 -1.591689 15 6 0 1.470414 1.136413 -0.241816 16 6 0 0.280174 0.705925 -1.026836 17 6 0 0.274400 -0.702838 -1.025709 18 6 0 1.463200 -1.142708 -0.244518 19 1 0 -0.132319 1.352395 -1.805711 20 1 0 -0.151718 -1.346261 -1.799624 21 8 0 1.956154 2.214331 0.060714 22 8 0 1.943465 -2.224258 0.053966 23 8 0 2.154161 -0.005730 0.219254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578665 0.8581062 0.6510072 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6288051989 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006197 -0.000635 -0.001423 Ang= -0.73 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) = -0.514937338591E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021288 0.000174167 -0.000158636 2 6 -0.000335640 -0.000105756 0.000418563 3 6 0.000161656 -0.000015777 -0.000136872 4 6 0.000075722 -0.000105628 -0.000002942 5 6 -0.000257916 0.000128146 0.000164413 6 6 0.000143847 -0.000221731 -0.000100031 7 1 0.000008482 -0.000009889 -0.000034210 8 1 0.000013819 0.000049439 0.000027356 9 1 0.000091309 0.000030600 -0.000083103 10 1 0.000020248 0.000002321 0.000052307 11 1 -0.000010789 0.000031889 0.000069468 12 1 0.000000243 0.000014602 -0.000075032 13 1 0.000061463 -0.000028852 -0.000009962 14 1 -0.000012361 -0.000021921 -0.000113333 15 6 -0.000131980 0.000154351 0.000108351 16 6 -0.000037194 0.000353125 0.000090537 17 6 -0.000028134 -0.000276789 0.000020172 18 6 -0.000080354 -0.000196381 0.000073961 19 1 -0.000071950 0.000073851 -0.000033556 20 1 0.000054640 -0.000034283 -0.000037196 21 8 0.000131434 -0.000334360 -0.000099209 22 8 0.000080983 0.000296321 -0.000097548 23 8 0.000101183 0.000042555 -0.000043500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418563 RMS 0.000134621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381379 RMS 0.000068757 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 21 22 24 25 26 29 30 31 32 33 34 35 36 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07459 0.00092 0.00420 0.00837 0.00864 Eigenvalues --- 0.01170 0.01412 0.01819 0.01992 0.02359 Eigenvalues --- 0.02628 0.02793 0.03225 0.03479 0.03699 Eigenvalues --- 0.03805 0.03907 0.04841 0.05085 0.05300 Eigenvalues --- 0.05942 0.06846 0.07069 0.07362 0.07637 Eigenvalues --- 0.08192 0.08744 0.09097 0.09502 0.10763 Eigenvalues --- 0.11233 0.12542 0.13023 0.15095 0.15179 Eigenvalues --- 0.15765 0.20651 0.22490 0.24956 0.25103 Eigenvalues --- 0.28571 0.30509 0.31246 0.31323 0.31496 Eigenvalues --- 0.31635 0.31659 0.33375 0.33427 0.33785 Eigenvalues --- 0.33836 0.33874 0.33932 0.34967 0.37222 Eigenvalues --- 0.39611 0.43428 0.46970 0.53898 0.56231 Eigenvalues --- 0.64950 0.94948 1.02685 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57937 0.55683 -0.14997 0.14531 0.12843 D75 D67 R13 D38 D47 1 -0.12757 -0.12268 -0.11876 -0.11853 0.11738 RFO step: Lambda0=1.142122881D-08 Lambda=-3.49233443D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01815455 RMS(Int)= 0.00015191 Iteration 2 RMS(Cart)= 0.00020670 RMS(Int)= 0.00003919 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63193 0.00020 0.00000 0.00158 0.00159 2.63352 R2 2.64063 -0.00009 0.00000 -0.00029 -0.00026 2.64036 R3 2.07985 0.00003 0.00000 0.00010 0.00010 2.07995 R4 2.81772 -0.00038 0.00000 -0.00309 -0.00309 2.81463 R5 2.08337 -0.00004 0.00000 -0.00047 -0.00047 2.08290 R6 4.08514 0.00003 0.00000 0.00143 0.00142 4.08656 R7 2.87826 -0.00011 0.00000 -0.00079 -0.00079 2.87746 R8 2.12798 -0.00006 0.00000 -0.00018 -0.00018 2.12780 R9 2.12152 -0.00010 0.00000 -0.00114 -0.00114 2.12038 R10 2.81676 -0.00011 0.00000 0.00005 0.00005 2.81681 R11 2.12826 -0.00004 0.00000 -0.00035 -0.00035 2.12790 R12 2.12090 -0.00002 0.00000 0.00030 0.00030 2.12120 R13 2.63204 0.00024 0.00000 0.00142 0.00144 2.63348 R14 2.08306 0.00004 0.00000 0.00037 0.00037 2.08342 R15 4.08764 0.00000 0.00000 -0.00188 -0.00189 4.08575 R16 2.07970 0.00006 0.00000 0.00042 0.00042 2.08013 R17 2.81452 0.00008 0.00000 -0.00017 -0.00018 2.81434 R18 2.30622 0.00037 0.00000 0.00104 0.00104 2.30726 R19 2.66216 0.00012 0.00000 0.00118 0.00120 2.66336 R20 2.66220 -0.00025 0.00000 -0.00183 -0.00188 2.66032 R21 2.06553 -0.00004 0.00000 -0.00047 -0.00047 2.06507 R22 2.81372 0.00006 0.00000 0.00095 0.00095 2.81467 R23 2.06535 -0.00007 0.00000 -0.00028 -0.00028 2.06508 R24 2.30632 0.00032 0.00000 0.00085 0.00085 2.30716 R25 2.66259 0.00007 0.00000 0.00042 0.00044 2.66303 A1 2.06366 -0.00003 0.00000 -0.00075 -0.00080 2.06286 A2 2.10680 0.00003 0.00000 0.00084 0.00087 2.10766 A3 2.10001 0.00000 0.00000 0.00000 0.00003 2.10004 A4 2.09552 0.00001 0.00000 -0.00354 -0.00359 2.09193 A5 2.09334 0.00001 0.00000 0.00099 0.00100 2.09434 A6 1.68712 0.00000 0.00000 0.00284 0.00283 1.68995 A7 2.02784 -0.00001 0.00000 0.00110 0.00114 2.02898 A8 1.65366 -0.00002 0.00000 0.00218 0.00214 1.65580 A9 1.71242 0.00003 0.00000 -0.00136 -0.00133 1.71109 A10 1.98199 0.00010 0.00000 0.00036 0.00017 1.98217 A11 1.87699 -0.00006 0.00000 -0.00274 -0.00268 1.87431 A12 1.92076 -0.00007 0.00000 0.00031 0.00037 1.92113 A13 1.90394 0.00001 0.00000 0.00025 0.00031 1.90425 A14 1.91838 -0.00002 0.00000 0.00101 0.00106 1.91944 A15 1.85707 0.00004 0.00000 0.00076 0.00074 1.85781 A16 1.98142 0.00000 0.00000 0.00089 0.00071 1.98213 A17 1.90380 0.00001 0.00000 -0.00025 -0.00018 1.90362 A18 1.91912 -0.00001 0.00000 -0.00014 -0.00010 1.91902 A19 1.87454 0.00000 0.00000 0.00132 0.00137 1.87591 A20 1.92227 0.00000 0.00000 -0.00110 -0.00103 1.92124 A21 1.85800 0.00001 0.00000 -0.00080 -0.00083 1.85717 A22 2.09095 -0.00002 0.00000 0.00300 0.00295 2.09389 A23 2.03017 0.00001 0.00000 -0.00174 -0.00171 2.02846 A24 1.65654 -0.00003 0.00000 -0.00209 -0.00213 1.65441 A25 2.09383 0.00003 0.00000 0.00036 0.00037 2.09420 A26 1.69047 0.00000 0.00000 -0.00251 -0.00251 1.68795 A27 1.71059 -0.00001 0.00000 0.00054 0.00058 1.71117 A28 2.06281 -0.00004 0.00000 0.00033 0.00029 2.06310 A29 2.10023 0.00000 0.00000 -0.00024 -0.00022 2.10001 A30 2.10743 0.00005 0.00000 0.00007 0.00009 2.10753 A31 2.35185 0.00000 0.00000 0.00028 0.00029 2.35215 A32 1.90291 -0.00003 0.00000 -0.00065 -0.00068 1.90224 A33 2.02838 0.00003 0.00000 0.00036 0.00037 2.02875 A34 1.75230 -0.00003 0.00000 -0.00965 -0.00958 1.74272 A35 1.87496 0.00004 0.00000 0.00402 0.00390 1.87886 A36 1.54609 -0.00002 0.00000 0.00092 0.00097 1.54706 A37 1.86700 0.00004 0.00000 0.00100 0.00101 1.86801 A38 2.10160 0.00001 0.00000 0.00232 0.00232 2.10391 A39 2.20243 -0.00005 0.00000 -0.00131 -0.00132 2.20111 A40 1.87983 0.00001 0.00000 -0.00317 -0.00331 1.87653 A41 1.73875 -0.00002 0.00000 0.01042 0.01049 1.74924 A42 1.54796 0.00000 0.00000 -0.00229 -0.00224 1.54572 A43 1.86771 0.00006 0.00000 0.00007 0.00008 1.86779 A44 2.20153 -0.00004 0.00000 0.00004 0.00003 2.20156 A45 2.10468 -0.00001 0.00000 -0.00215 -0.00216 2.10252 A46 2.35223 -0.00002 0.00000 -0.00027 -0.00026 2.35198 A47 1.90270 -0.00002 0.00000 -0.00035 -0.00037 1.90232 A48 2.02821 0.00004 0.00000 0.00063 0.00064 2.02885 A49 1.88440 -0.00005 0.00000 -0.00003 -0.00003 1.88437 D1 0.58477 0.00000 0.00000 0.00527 0.00524 0.59001 D2 -2.95489 -0.00001 0.00000 0.00134 0.00135 -2.95354 D3 -1.15069 0.00002 0.00000 0.00174 0.00179 -1.14889 D4 -2.72701 0.00000 0.00000 0.00591 0.00587 -2.72114 D5 0.01651 0.00000 0.00000 0.00199 0.00198 0.01849 D6 1.82072 0.00003 0.00000 0.00239 0.00243 1.82315 D7 -0.00439 0.00001 0.00000 0.00601 0.00600 0.00161 D8 2.96780 0.00003 0.00000 0.00714 0.00713 2.97493 D9 -2.97648 0.00000 0.00000 0.00528 0.00528 -2.97119 D10 -0.00429 0.00002 0.00000 0.00642 0.00642 0.00213 D11 -0.54406 -0.00004 0.00000 -0.02732 -0.02732 -0.57138 D12 1.56426 -0.00001 0.00000 -0.02870 -0.02869 1.53558 D13 -2.70291 -0.00004 0.00000 -0.02915 -0.02911 -2.73202 D14 2.98121 -0.00004 0.00000 -0.02357 -0.02359 2.95762 D15 -1.19365 -0.00001 0.00000 -0.02494 -0.02496 -1.21861 D16 0.82236 -0.00004 0.00000 -0.02539 -0.02538 0.79698 D17 1.21040 -0.00006 0.00000 -0.02336 -0.02341 1.18699 D18 -2.96446 -0.00003 0.00000 -0.02474 -0.02478 -2.98924 D19 -0.94845 -0.00006 0.00000 -0.02519 -0.02521 -0.97365 D20 -0.93014 -0.00003 0.00000 -0.01968 -0.01968 -0.94983 D21 1.01821 0.00002 0.00000 -0.02126 -0.02127 0.99694 D22 -3.03647 -0.00003 0.00000 -0.02146 -0.02148 -3.05795 D23 -3.04291 -0.00003 0.00000 -0.01695 -0.01690 -3.05980 D24 -1.09455 0.00002 0.00000 -0.01853 -0.01849 -1.11304 D25 1.13395 -0.00003 0.00000 -0.01873 -0.01870 1.11525 D26 1.19246 -0.00002 0.00000 -0.01829 -0.01827 1.17418 D27 3.14081 0.00003 0.00000 -0.01987 -0.01987 3.12094 D28 -0.91387 -0.00002 0.00000 -0.02007 -0.02007 -0.93395 D29 -0.02396 0.00003 0.00000 0.03528 0.03528 0.01132 D30 2.06555 0.00003 0.00000 0.03736 0.03736 2.10291 D31 -2.18624 0.00004 0.00000 0.03617 0.03620 -2.15004 D32 -2.11705 0.00004 0.00000 0.03835 0.03836 -2.07869 D33 -0.02754 0.00004 0.00000 0.04043 0.04044 0.01290 D34 2.00385 0.00004 0.00000 0.03925 0.03928 2.04313 D35 2.13618 0.00000 0.00000 0.03672 0.03670 2.17288 D36 -2.05749 0.00000 0.00000 0.03880 0.03877 -2.01872 D37 -0.02610 0.00001 0.00000 0.03762 0.03762 0.01152 D38 0.58030 -0.00003 0.00000 -0.02634 -0.02633 0.55397 D39 -2.94960 0.00001 0.00000 -0.02193 -0.02191 -2.97151 D40 -1.17893 -0.00001 0.00000 -0.02274 -0.02269 -1.20161 D41 -1.52578 -0.00003 0.00000 -0.02750 -0.02750 -1.55328 D42 1.22750 0.00001 0.00000 -0.02309 -0.02308 1.20442 D43 2.99818 -0.00001 0.00000 -0.02390 -0.02385 2.97432 D44 2.74087 -0.00004 0.00000 -0.02671 -0.02674 2.71413 D45 -0.78904 0.00000 0.00000 -0.02231 -0.02232 -0.81136 D46 0.98164 -0.00002 0.00000 -0.02311 -0.02309 0.95854 D47 -0.59082 0.00004 0.00000 0.00457 0.00459 -0.58623 D48 2.72090 0.00002 0.00000 0.00346 0.00349 2.72439 D49 2.95331 0.00000 0.00000 0.00044 0.00044 2.95374 D50 -0.01816 -0.00002 0.00000 -0.00067 -0.00067 -0.01883 D51 1.14906 0.00000 0.00000 0.00126 0.00122 1.15028 D52 -1.82241 -0.00002 0.00000 0.00016 0.00011 -1.82229 D53 1.11944 -0.00008 0.00000 -0.01935 -0.01939 1.10005 D54 3.06455 -0.00002 0.00000 -0.01598 -0.01603 3.04852 D55 -1.10986 -0.00003 0.00000 -0.01781 -0.01785 -1.12771 D56 -0.98977 -0.00005 0.00000 -0.02158 -0.02156 -1.01133 D57 0.95534 0.00001 0.00000 -0.01821 -0.01821 0.93713 D58 3.06412 0.00000 0.00000 -0.02004 -0.02003 3.04409 D59 -3.11326 -0.00007 0.00000 -0.02147 -0.02147 -3.13473 D60 -1.16815 -0.00001 0.00000 -0.01810 -0.01811 -1.18627 D61 0.94063 -0.00003 0.00000 -0.01993 -0.01994 0.92069 D62 -1.20121 0.00004 0.00000 -0.00415 -0.00422 -1.20542 D63 3.12747 -0.00001 0.00000 -0.00497 -0.00494 3.12252 D64 0.44827 -0.00001 0.00000 -0.00835 -0.00834 0.43994 D65 1.95123 0.00004 0.00000 -0.00336 -0.00345 1.94778 D66 -0.00328 -0.00001 0.00000 -0.00419 -0.00417 -0.00745 D67 -2.68247 0.00000 0.00000 -0.00756 -0.00757 -2.69004 D68 0.00902 0.00001 0.00000 0.00108 0.00106 0.01008 D69 -3.12398 0.00001 0.00000 0.00170 0.00166 -3.12232 D70 -0.01644 0.00002 0.00000 0.02466 0.02466 0.00822 D71 -1.87227 0.00001 0.00000 0.01418 0.01416 -1.85811 D72 1.75925 0.00000 0.00000 0.01905 0.01902 1.77827 D73 1.85235 0.00002 0.00000 0.01587 0.01589 1.86825 D74 -0.00347 0.00001 0.00000 0.00539 0.00540 0.00192 D75 -2.65515 0.00000 0.00000 0.01027 0.01025 -2.64489 D76 -1.78612 0.00004 0.00000 0.02079 0.02083 -1.76528 D77 2.64124 0.00003 0.00000 0.01032 0.01033 2.65157 D78 -0.01043 0.00002 0.00000 0.01519 0.01519 0.00476 D79 1.20653 -0.00003 0.00000 -0.00660 -0.00653 1.19999 D80 -1.94547 -0.00003 0.00000 -0.00565 -0.00557 -1.95104 D81 -3.12203 -0.00001 0.00000 -0.00588 -0.00591 -3.12795 D82 0.00915 -0.00001 0.00000 -0.00493 -0.00495 0.00421 D83 -0.43766 -0.00001 0.00000 -0.00974 -0.00975 -0.44741 D84 2.69353 -0.00001 0.00000 -0.00879 -0.00878 2.68474 D85 -0.01119 0.00000 0.00000 0.00229 0.00232 -0.00888 D86 3.12217 0.00001 0.00000 0.00304 0.00307 3.12524 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.074795 0.001800 NO RMS Displacement 0.018156 0.001200 NO Predicted change in Energy=-1.786719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907497 -0.699039 -1.423630 2 6 0 -1.326291 -1.357056 -0.268750 3 6 0 -2.400314 -0.763011 0.575057 4 6 0 -2.398098 0.759666 0.580645 5 6 0 -1.331099 1.357236 -0.271580 6 6 0 -0.910961 0.698175 -1.425350 7 1 0 -0.435574 -1.254586 -2.248322 8 1 0 -1.170521 -2.443392 -0.166264 9 1 0 -3.386004 -1.128646 0.171864 10 1 0 -3.388082 1.130420 0.192788 11 1 0 -1.180531 2.444899 -0.172455 12 1 0 -0.443507 1.254042 -2.252489 13 1 0 -2.307926 1.138700 1.633352 14 1 0 -2.323417 -1.150303 1.625346 15 6 0 1.456212 -1.141575 0.186896 16 6 0 0.292908 -0.697967 1.004148 17 6 0 0.296286 0.709787 0.996115 18 6 0 1.460319 1.138179 0.171500 19 1 0 -0.104829 -1.336593 1.796704 20 1 0 -0.094473 1.359712 1.782942 21 8 0 1.927841 -2.224966 -0.120593 22 8 0 1.933825 2.215693 -0.153071 23 8 0 2.130903 -0.006070 -0.304834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393600 0.000000 3 C 2.495465 1.489438 0.000000 4 C 2.892548 2.520070 1.522689 0.000000 5 C 2.394771 2.714298 2.521005 1.490593 0.000000 6 C 1.397220 2.394619 2.890479 2.497874 1.393579 7 H 1.100663 2.173150 3.474668 3.988956 3.395745 8 H 2.166314 1.102222 2.210346 3.510613 3.805477 9 H 2.978785 2.118662 1.125983 2.169973 3.255594 10 H 3.480378 3.263669 2.169538 1.126037 2.120911 11 H 3.394751 3.805966 3.512454 2.211253 1.102500 12 H 2.171825 3.395934 3.986555 3.477282 2.173124 13 H 3.831923 3.287917 2.178309 1.122493 2.151910 14 H 3.391861 2.150490 1.122059 2.178292 3.297086 15 C 2.894261 2.827785 3.894454 4.315722 3.771387 16 C 2.708335 2.162516 2.727966 3.089590 2.913545 17 C 3.047794 2.916245 3.101303 2.726685 2.162088 18 C 3.395050 3.766327 4.322253 3.898469 2.834841 19 H 3.379541 2.399685 2.662831 3.336492 3.610852 20 H 3.896354 3.620449 3.358846 2.666883 2.397981 21 O 3.473542 3.371142 4.621057 5.302218 4.845169 22 O 4.264164 4.838003 5.309200 4.628597 3.377976 23 O 3.311161 3.711962 4.677510 4.677850 3.720909 6 7 8 9 10 6 C 0.000000 7 H 2.171763 0.000000 8 H 3.394424 2.507662 0.000000 9 H 3.466152 3.818140 2.598318 0.000000 10 H 2.990207 4.512713 4.221212 2.259164 0.000000 11 H 2.166439 4.307014 4.888305 4.213418 2.595099 12 H 1.100755 2.508645 4.307193 4.495886 3.829516 13 H 3.391347 4.929596 4.166977 2.905006 1.800564 14 H 3.836490 4.310467 2.492211 1.800603 2.896106 15 C 3.404045 3.085759 2.952824 4.842256 5.350624 16 C 3.049750 3.379211 2.560858 3.796390 4.189391 17 C 2.705748 3.862739 3.666768 4.197438 3.794316 18 C 2.892491 3.895546 4.456799 5.350266 4.848454 19 H 3.895094 4.059353 2.492779 3.667350 4.408905 20 H 3.376007 4.816845 4.406913 4.429637 3.664564 21 O 4.278545 3.324845 3.106387 5.433636 6.294113 22 O 3.466174 4.695420 5.598590 6.292120 5.442438 23 O 3.317296 3.452933 4.105988 5.650105 5.656716 11 12 13 14 15 11 H 0.000000 12 H 2.507566 0.000000 13 H 2.497622 4.311511 0.000000 14 H 4.178965 4.934830 2.289070 0.000000 15 C 4.465908 3.911331 4.632561 4.044108 0.000000 16 C 3.665109 3.867601 3.245549 2.726839 1.489283 17 C 2.560695 3.375935 2.715136 3.273944 2.329765 18 C 2.966464 3.084429 4.041867 4.654833 2.279810 19 H 4.397089 4.818927 3.317739 2.232980 2.250858 20 H 2.486107 4.051876 2.229484 3.360536 3.347898 21 O 5.610018 4.719298 5.686150 4.719788 1.220951 22 O 3.122839 3.314217 4.726910 5.711112 3.408069 23 O 4.121937 3.465376 4.976974 4.987567 1.409389 16 17 18 19 20 16 C 0.000000 17 C 1.407781 0.000000 18 C 2.329717 1.489457 0.000000 19 H 1.092786 2.233720 3.348950 0.000000 20 H 2.233972 1.092791 2.250155 2.696359 0.000000 21 O 2.503951 3.538613 3.408026 2.932061 4.534657 22 O 3.538528 2.503979 1.220897 4.536128 2.931696 23 O 2.360165 2.360241 1.409213 3.344435 3.343122 21 22 23 21 O 0.000000 22 O 4.440782 0.000000 23 O 2.235773 2.235643 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 -0.844934 0.689349 1.440199 2 6 0 -1.300479 1.355112 0.303819 3 6 0 -2.401681 0.767108 -0.508605 4 6 0 -2.400683 -0.755500 -0.524207 5 6 0 -1.307038 -1.359139 0.289076 6 6 0 -0.849291 -0.707845 1.432905 7 1 0 -0.346162 1.239262 2.252776 8 1 0 -1.147372 2.442023 0.203435 9 1 0 -3.373542 1.130556 -0.071304 10 1 0 -3.377832 -1.128323 -0.106904 11 1 0 -1.160500 -2.446199 0.178022 12 1 0 -0.355660 -1.269336 2.240815 13 1 0 -2.344924 -1.127674 -1.581736 14 1 0 -2.358590 1.161235 -1.558283 15 6 0 1.465653 1.141317 -0.243149 16 6 0 0.276180 0.703616 -1.025157 17 6 0 0.278859 -0.704162 -1.026431 18 6 0 1.468707 -1.138490 -0.242784 19 1 0 -0.146593 1.347605 -1.800220 20 1 0 -0.137629 -1.348737 -1.804411 21 8 0 1.947734 2.222451 0.055965 22 8 0 1.951748 -2.218328 0.059229 23 8 0 2.155150 0.002300 0.219033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573661 0.8579679 0.6508243 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5942318512 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003887 0.000122 -0.000399 Ang= -0.45 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) = -0.514984722597E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027326 -0.000129405 0.000368945 2 6 0.000695679 0.000004771 -0.000923325 3 6 -0.000393200 0.000148196 0.000299385 4 6 -0.000068241 0.000212253 -0.000055266 5 6 0.000263258 -0.000169650 -0.000345559 6 6 -0.000209831 0.000171081 0.000392761 7 1 -0.000034270 -0.000010187 0.000065126 8 1 0.000099768 -0.000105776 -0.000053474 9 1 -0.000216143 0.000014945 0.000011295 10 1 -0.000034744 0.000024060 -0.000053330 11 1 0.000000977 -0.000105905 -0.000076690 12 1 -0.000041340 -0.000008750 0.000126368 13 1 0.000023340 0.000004643 -0.000012838 14 1 -0.000032581 -0.000009942 0.000288657 15 6 0.000416868 -0.000293115 -0.000134809 16 6 0.000113020 -0.000803591 -0.000198723 17 6 0.000070765 0.000761544 -0.000120679 18 6 0.000228908 0.000267981 -0.000273747 19 1 0.000015994 -0.000118116 0.000076703 20 1 -0.000051392 0.000109051 0.000104582 21 8 -0.000361674 0.000886227 0.000145838 22 8 -0.000253168 -0.000786962 0.000220647 23 8 -0.000204668 -0.000063356 0.000148130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923325 RMS 0.000295202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962815 RMS 0.000164443 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07402 0.00115 0.00256 0.00803 0.00826 Eigenvalues --- 0.01096 0.01383 0.01826 0.01987 0.02368 Eigenvalues --- 0.02604 0.02797 0.03192 0.03470 0.03696 Eigenvalues --- 0.03830 0.03917 0.04830 0.05086 0.05297 Eigenvalues --- 0.05975 0.06818 0.07094 0.07359 0.07631 Eigenvalues --- 0.08195 0.08766 0.09081 0.09514 0.10753 Eigenvalues --- 0.11244 0.12520 0.13030 0.15103 0.15185 Eigenvalues --- 0.15767 0.20647 0.22555 0.24956 0.25127 Eigenvalues --- 0.28644 0.30747 0.31255 0.31424 0.31551 Eigenvalues --- 0.31654 0.31675 0.33377 0.33470 0.33791 Eigenvalues --- 0.33846 0.33876 0.33947 0.35013 0.37364 Eigenvalues --- 0.40145 0.43430 0.47023 0.53991 0.56290 Eigenvalues --- 0.65016 0.94953 1.03194 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57926 0.55738 -0.14798 0.14517 0.12811 D75 D67 R13 D38 D47 1 -0.12700 -0.12388 -0.12012 -0.11767 0.11721 RFO step: Lambda0=3.814730721D-08 Lambda=-1.37183945D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465543 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00048 0.00000 -0.00133 -0.00133 2.63220 R2 2.64036 0.00002 0.00000 0.00010 0.00011 2.64047 R3 2.07995 -0.00006 0.00000 -0.00010 -0.00010 2.07985 R4 2.81463 0.00088 0.00000 0.00268 0.00267 2.81730 R5 2.08290 0.00011 0.00000 0.00035 0.00035 2.08325 R6 4.08656 -0.00006 0.00000 0.00056 0.00056 4.08713 R7 2.87746 0.00019 0.00000 0.00057 0.00057 2.87804 R8 2.12780 0.00018 0.00000 0.00040 0.00040 2.12820 R9 2.12038 0.00027 0.00000 0.00091 0.00091 2.12130 R10 2.81681 0.00003 0.00000 -0.00023 -0.00023 2.81658 R11 2.12790 0.00006 0.00000 0.00023 0.00023 2.12813 R12 2.12120 -0.00001 0.00000 -0.00019 -0.00019 2.12101 R13 2.63348 -0.00052 0.00000 -0.00127 -0.00127 2.63221 R14 2.08342 -0.00011 0.00000 -0.00033 -0.00033 2.08309 R15 4.08575 -0.00004 0.00000 0.00005 0.00004 4.08580 R16 2.08013 -0.00012 0.00000 -0.00029 -0.00029 2.07983 R17 2.81434 -0.00018 0.00000 -0.00025 -0.00025 2.81409 R18 2.30726 -0.00096 0.00000 -0.00094 -0.00094 2.30632 R19 2.66336 -0.00037 0.00000 -0.00089 -0.00089 2.66247 R20 2.66032 0.00055 0.00000 0.00166 0.00166 2.66198 R21 2.06507 0.00012 0.00000 0.00035 0.00035 2.06541 R22 2.81467 -0.00015 0.00000 -0.00026 -0.00026 2.81441 R23 2.06508 0.00016 0.00000 0.00041 0.00041 2.06549 R24 2.30716 -0.00085 0.00000 -0.00083 -0.00083 2.30633 R25 2.66303 -0.00029 0.00000 -0.00068 -0.00067 2.66235 A1 2.06286 0.00007 0.00000 0.00043 0.00042 2.06328 A2 2.10766 -0.00008 0.00000 -0.00047 -0.00047 2.10719 A3 2.10004 0.00002 0.00000 0.00005 0.00006 2.10009 A4 2.09193 -0.00009 0.00000 0.00102 0.00101 2.09294 A5 2.09434 0.00000 0.00000 -0.00050 -0.00050 2.09383 A6 1.68995 -0.00001 0.00000 -0.00067 -0.00066 1.68929 A7 2.02898 0.00010 0.00000 0.00042 0.00043 2.02941 A8 1.65580 0.00004 0.00000 -0.00142 -0.00142 1.65437 A9 1.71109 -0.00005 0.00000 -0.00030 -0.00030 1.71079 A10 1.98217 -0.00021 0.00000 -0.00035 -0.00036 1.98180 A11 1.87431 0.00013 0.00000 0.00126 0.00126 1.87557 A12 1.92113 0.00014 0.00000 0.00056 0.00056 1.92169 A13 1.90425 -0.00004 0.00000 -0.00071 -0.00071 1.90354 A14 1.91944 0.00004 0.00000 -0.00042 -0.00042 1.91902 A15 1.85781 -0.00004 0.00000 -0.00031 -0.00031 1.85750 A16 1.98213 0.00004 0.00000 -0.00002 -0.00004 1.98210 A17 1.90362 -0.00002 0.00000 0.00010 0.00011 1.90372 A18 1.91902 0.00002 0.00000 0.00007 0.00008 1.91910 A19 1.87591 -0.00002 0.00000 -0.00063 -0.00063 1.87528 A20 1.92124 -0.00004 0.00000 0.00002 0.00002 1.92127 A21 1.85717 0.00002 0.00000 0.00048 0.00048 1.85765 A22 2.09389 0.00001 0.00000 -0.00086 -0.00087 2.09303 A23 2.02846 -0.00002 0.00000 0.00043 0.00044 2.02890 A24 1.65441 0.00011 0.00000 0.00151 0.00151 1.65592 A25 2.09420 -0.00001 0.00000 -0.00012 -0.00012 2.09407 A26 1.68795 -0.00006 0.00000 0.00029 0.00030 1.68825 A27 1.71117 -0.00002 0.00000 -0.00037 -0.00037 1.71080 A28 2.06310 0.00018 0.00000 0.00025 0.00025 2.06334 A29 2.10001 -0.00003 0.00000 0.00008 0.00008 2.10009 A30 2.10753 -0.00015 0.00000 -0.00038 -0.00037 2.10715 A31 2.35215 0.00002 0.00000 0.00000 0.00000 2.35214 A32 1.90224 0.00014 0.00000 0.00060 0.00060 1.90284 A33 2.02875 -0.00015 0.00000 -0.00059 -0.00059 2.02816 A34 1.74272 0.00007 0.00000 0.00224 0.00225 1.74496 A35 1.87886 -0.00007 0.00000 -0.00133 -0.00133 1.87752 A36 1.54706 0.00002 0.00000 -0.00047 -0.00046 1.54660 A37 1.86801 -0.00014 0.00000 -0.00050 -0.00050 1.86751 A38 2.10391 0.00003 0.00000 -0.00036 -0.00036 2.10355 A39 2.20111 0.00010 0.00000 0.00074 0.00074 2.20185 A40 1.87653 -0.00003 0.00000 0.00100 0.00099 1.87752 A41 1.74924 0.00008 0.00000 -0.00252 -0.00251 1.74673 A42 1.54572 -0.00001 0.00000 0.00089 0.00090 1.54661 A43 1.86779 -0.00019 0.00000 -0.00059 -0.00059 1.86719 A44 2.20156 0.00012 0.00000 0.00027 0.00027 2.20183 A45 2.10252 0.00006 0.00000 0.00054 0.00054 2.10306 A46 2.35198 0.00002 0.00000 0.00003 0.00003 2.35201 A47 1.90232 0.00013 0.00000 0.00061 0.00060 1.90293 A48 2.02885 -0.00015 0.00000 -0.00063 -0.00063 2.02822 A49 1.88437 0.00006 0.00000 -0.00010 -0.00010 1.88426 D1 0.59001 -0.00002 0.00000 -0.00219 -0.00219 0.58782 D2 -2.95354 0.00002 0.00000 0.00055 0.00055 -2.95299 D3 -1.14889 -0.00004 0.00000 -0.00035 -0.00035 -1.14924 D4 -2.72114 -0.00002 0.00000 -0.00211 -0.00211 -2.72325 D5 0.01849 0.00003 0.00000 0.00064 0.00063 0.01913 D6 1.82315 -0.00004 0.00000 -0.00027 -0.00026 1.82288 D7 0.00161 -0.00001 0.00000 -0.00150 -0.00150 0.00011 D8 2.97493 -0.00003 0.00000 -0.00186 -0.00186 2.97307 D9 -2.97119 0.00000 0.00000 -0.00153 -0.00153 -2.97272 D10 0.00213 -0.00003 0.00000 -0.00189 -0.00189 0.00024 D11 -0.57138 0.00007 0.00000 0.00895 0.00895 -0.56243 D12 1.53558 -0.00002 0.00000 0.00871 0.00871 1.54428 D13 -2.73202 0.00007 0.00000 0.00933 0.00933 -2.72269 D14 2.95762 0.00005 0.00000 0.00652 0.00652 2.96414 D15 -1.21861 -0.00004 0.00000 0.00628 0.00628 -1.21233 D16 0.79698 0.00005 0.00000 0.00690 0.00690 0.80388 D17 1.18699 0.00007 0.00000 0.00752 0.00752 1.19451 D18 -2.98924 -0.00003 0.00000 0.00728 0.00727 -2.98197 D19 -0.97365 0.00007 0.00000 0.00790 0.00790 -0.96575 D20 -0.94983 0.00006 0.00000 0.00417 0.00418 -0.94565 D21 0.99694 -0.00009 0.00000 0.00414 0.00414 1.00107 D22 -3.05795 0.00001 0.00000 0.00446 0.00446 -3.05349 D23 -3.05980 0.00014 0.00000 0.00352 0.00352 -3.05628 D24 -1.11304 -0.00001 0.00000 0.00348 0.00348 -1.10956 D25 1.11525 0.00009 0.00000 0.00381 0.00381 1.11906 D26 1.17418 0.00004 0.00000 0.00343 0.00343 1.17761 D27 3.12094 -0.00011 0.00000 0.00339 0.00339 3.12433 D28 -0.93395 -0.00001 0.00000 0.00371 0.00371 -0.93023 D29 0.01132 -0.00003 0.00000 -0.01107 -0.01107 0.00026 D30 2.10291 -0.00004 0.00000 -0.01182 -0.01182 2.09109 D31 -2.15004 -0.00002 0.00000 -0.01114 -0.01113 -2.16117 D32 -2.07869 -0.00003 0.00000 -0.01194 -0.01194 -2.09063 D33 0.01290 -0.00004 0.00000 -0.01269 -0.01269 0.00021 D34 2.04313 -0.00002 0.00000 -0.01201 -0.01200 2.03113 D35 2.17288 0.00003 0.00000 -0.01092 -0.01092 2.16197 D36 -2.01872 0.00002 0.00000 -0.01166 -0.01166 -2.03038 D37 0.01152 0.00004 0.00000 -0.01098 -0.01098 0.00054 D38 0.55397 -0.00002 0.00000 0.00811 0.00811 0.56208 D39 -2.97151 -0.00005 0.00000 0.00657 0.00657 -2.96494 D40 -1.20161 -0.00002 0.00000 0.00702 0.00702 -1.19459 D41 -1.55328 0.00000 0.00000 0.00843 0.00843 -1.54484 D42 1.20442 -0.00003 0.00000 0.00689 0.00690 1.21132 D43 2.97432 0.00000 0.00000 0.00734 0.00735 2.98167 D44 2.71413 0.00001 0.00000 0.00820 0.00820 2.72233 D45 -0.81136 -0.00003 0.00000 0.00667 0.00666 -0.80469 D46 0.95854 0.00000 0.00000 0.00711 0.00712 0.96566 D47 -0.58623 -0.00007 0.00000 -0.00168 -0.00168 -0.58790 D48 2.72439 -0.00006 0.00000 -0.00136 -0.00136 2.72303 D49 2.95374 -0.00003 0.00000 -0.00020 -0.00020 2.95355 D50 -0.01883 -0.00002 0.00000 0.00012 0.00012 -0.01870 D51 1.15028 0.00003 0.00000 0.00009 0.00009 1.15036 D52 -1.82229 0.00004 0.00000 0.00041 0.00040 -1.82189 D53 1.10005 0.00014 0.00000 0.00403 0.00402 1.10408 D54 3.04852 -0.00005 0.00000 0.00266 0.00266 3.05117 D55 -1.12771 0.00002 0.00000 0.00319 0.00318 -1.12452 D56 -1.01133 0.00011 0.00000 0.00457 0.00457 -1.00676 D57 0.93713 -0.00007 0.00000 0.00321 0.00321 0.94034 D58 3.04409 0.00000 0.00000 0.00373 0.00373 3.04783 D59 -3.13473 0.00014 0.00000 0.00471 0.00471 -3.13002 D60 -1.18627 -0.00005 0.00000 0.00335 0.00335 -1.18292 D61 0.92069 0.00002 0.00000 0.00387 0.00387 0.92457 D62 -1.20542 -0.00003 0.00000 0.00162 0.00162 -1.20381 D63 3.12252 0.00006 0.00000 0.00232 0.00232 3.12485 D64 0.43994 0.00005 0.00000 0.00235 0.00235 0.44228 D65 1.94778 -0.00008 0.00000 0.00039 0.00038 1.94817 D66 -0.00745 0.00001 0.00000 0.00109 0.00109 -0.00636 D67 -2.69004 0.00000 0.00000 0.00112 0.00112 -2.68892 D68 0.01008 -0.00002 0.00000 -0.00116 -0.00116 0.00892 D69 -3.12232 -0.00006 0.00000 -0.00214 -0.00214 -3.12446 D70 0.00822 0.00001 0.00000 -0.00502 -0.00502 0.00320 D71 -1.85811 0.00001 0.00000 -0.00235 -0.00235 -1.86046 D72 1.77827 0.00003 0.00000 -0.00291 -0.00291 1.77536 D73 1.86825 0.00000 0.00000 -0.00325 -0.00325 1.86499 D74 0.00192 0.00000 0.00000 -0.00058 -0.00058 0.00134 D75 -2.64489 0.00002 0.00000 -0.00114 -0.00114 -2.64603 D76 -1.76528 -0.00001 0.00000 -0.00368 -0.00368 -1.76896 D77 2.65157 -0.00001 0.00000 -0.00101 -0.00101 2.65057 D78 0.00476 0.00000 0.00000 -0.00156 -0.00156 0.00320 D79 1.19999 0.00006 0.00000 -0.00053 -0.00052 1.19947 D80 -1.95104 0.00005 0.00000 0.00000 0.00000 -1.95104 D81 -3.12795 0.00000 0.00000 -0.00064 -0.00064 -3.12858 D82 0.00421 -0.00001 0.00000 -0.00011 -0.00011 0.00409 D83 -0.44741 0.00001 0.00000 -0.00019 -0.00019 -0.44760 D84 2.68474 0.00000 0.00000 0.00034 0.00034 2.68508 D85 -0.00888 0.00002 0.00000 0.00080 0.00080 -0.00808 D86 3.12524 0.00001 0.00000 0.00122 0.00122 3.12646 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.022075 0.001800 NO RMS Displacement 0.004655 0.001200 NO Predicted change in Energy=-6.862692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908478 -0.699898 -1.423058 2 6 0 -1.327809 -1.357441 -0.268950 3 6 0 -2.399464 -0.761168 0.578786 4 6 0 -2.399935 0.761823 0.577059 5 6 0 -1.329279 1.357086 -0.271976 6 6 0 -0.909308 0.697377 -1.424625 7 1 0 -0.437951 -1.256269 -2.247918 8 1 0 -1.173159 -2.444209 -0.167333 9 1 0 -3.387457 -1.129785 0.183423 10 1 0 -3.388143 1.129109 0.181107 11 1 0 -1.176482 2.444263 -0.172867 12 1 0 -0.439641 1.252449 -2.250839 13 1 0 -2.316420 1.146114 1.628301 14 1 0 -2.316264 -1.142995 1.631110 15 6 0 1.457820 -1.140479 0.183560 16 6 0 0.294157 -0.701591 1.002604 17 6 0 0.295230 0.707061 0.998128 18 6 0 1.458701 1.138557 0.174586 19 1 0 -0.101629 -1.343627 1.793632 20 1 0 -0.097069 1.354718 1.786361 21 8 0 1.930131 -2.221631 -0.128743 22 8 0 1.930515 2.216926 -0.147957 23 8 0 2.131106 -0.003086 -0.304369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392898 0.000000 3 C 2.496832 1.490853 0.000000 4 C 2.891633 2.521204 1.522993 0.000000 5 C 2.394420 2.714530 2.521130 1.490471 0.000000 6 C 1.397276 2.394369 2.891638 2.496569 1.392907 7 H 1.100608 2.172187 3.476048 3.987803 3.395355 8 H 2.165530 1.102409 2.212045 3.512512 3.805939 9 H 2.985117 2.120995 1.126198 2.169869 3.260064 10 H 3.473809 3.260438 2.169973 1.126157 2.120420 11 H 3.394195 3.805928 3.512187 2.211296 1.102326 12 H 2.171794 3.395328 3.987773 3.475697 2.172165 13 H 3.834170 3.293130 2.178556 1.122392 2.151746 14 H 3.392070 2.152501 1.122542 2.178614 3.293370 15 C 2.893907 2.830471 3.895987 4.319244 3.770048 16 C 2.707429 2.162814 2.727410 3.095287 2.915176 17 C 3.048047 2.915804 3.097244 2.728408 2.162112 18 C 3.396458 3.767143 4.319464 3.897818 2.831961 19 H 3.378238 2.399574 2.663673 3.345920 3.614929 20 H 3.896178 3.618678 3.352049 2.667794 2.398979 21 O 3.471113 3.373522 4.623736 5.305528 4.842673 22 O 4.265399 4.838121 5.305272 4.625556 3.373568 23 O 3.313018 3.714785 4.677683 4.678924 3.718249 6 7 8 9 10 6 C 0.000000 7 H 2.171801 0.000000 8 H 3.394106 2.506106 0.000000 9 H 3.473552 3.824527 2.598818 0.000000 10 H 2.984859 4.504866 4.218549 2.258895 0.000000 11 H 2.165616 4.306414 4.888477 4.217722 2.597378 12 H 1.100601 2.508720 4.306312 4.504475 3.824034 13 H 3.391414 4.932055 4.173939 2.900778 1.800903 14 H 3.834581 4.311351 2.496847 1.800951 2.900670 15 C 3.401069 3.085359 2.957176 4.845289 5.351111 16 C 3.049078 3.377802 2.560954 3.795878 4.193525 17 C 2.705687 3.863811 3.666738 4.195227 3.796430 18 C 2.891295 3.898847 4.458678 5.350766 4.846857 19 H 3.895538 4.056461 2.490953 3.665402 4.417673 20 H 3.376724 4.817558 4.405308 4.423666 3.668638 21 O 4.273445 3.321241 3.111501 5.437492 6.293449 22 O 3.464608 4.699207 5.599941 6.292147 5.438727 23 O 3.315078 3.456574 4.110478 5.653489 5.655056 11 12 13 14 15 11 H 0.000000 12 H 2.506257 0.000000 13 H 2.495768 4.310607 0.000000 14 H 4.173950 4.932483 2.289111 0.000000 15 C 4.462843 3.905478 4.643347 4.042168 0.000000 16 C 3.666185 3.865439 3.258930 2.721058 1.489150 17 C 2.560281 3.375392 2.722242 3.262403 2.329923 18 C 2.961382 3.082103 4.045353 4.645138 2.279054 19 H 4.401198 4.817842 3.336382 2.229636 2.250663 20 H 2.488136 4.052999 2.234729 3.344772 3.348531 21 O 5.605672 4.710450 5.697553 4.721484 1.220451 22 O 3.115403 3.312094 4.726329 5.699937 3.406686 23 O 4.116667 3.460325 4.983609 4.982427 1.408919 16 17 18 19 20 16 C 0.000000 17 C 1.408659 0.000000 18 C 2.329790 1.489320 0.000000 19 H 1.092969 2.235093 3.349205 0.000000 20 H 2.235115 1.093009 2.250547 2.698358 0.000000 21 O 2.503373 3.538358 3.406629 2.931632 4.535133 22 O 3.538248 2.503470 1.220459 4.536178 2.931909 23 O 2.360184 2.360349 1.408856 3.344213 3.343583 21 22 23 21 O 0.000000 22 O 4.438598 0.000000 23 O 2.234542 2.234536 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 -0.845092 0.694438 1.438156 2 6 0 -1.301122 1.357307 0.301139 3 6 0 -2.400643 0.765782 -0.513598 4 6 0 -2.402916 -0.757201 -0.518235 5 6 0 -1.305805 -1.357207 0.292841 6 6 0 -0.847576 -0.702829 1.433896 7 1 0 -0.347174 1.246808 2.249515 8 1 0 -1.148550 2.444326 0.199073 9 1 0 -3.374733 1.133795 -0.084605 10 1 0 -3.378100 -1.125086 -0.091729 11 1 0 -1.157657 -2.444120 0.184237 12 1 0 -0.351829 -1.261897 2.241981 13 1 0 -2.354279 -1.137136 -1.573247 14 1 0 -2.351421 1.151963 -1.566471 15 6 0 1.467959 1.139242 -0.243107 16 6 0 0.277610 0.705080 -1.025500 17 6 0 0.277109 -0.703579 -1.026962 18 6 0 1.466351 -1.139812 -0.243713 19 1 0 -0.143038 1.350881 -1.800469 20 1 0 -0.141537 -1.347473 -1.804653 21 8 0 1.951546 2.218552 0.058113 22 8 0 1.947140 -2.220044 0.058713 23 8 0 2.155447 -0.000932 0.217780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579029 0.8580140 0.6509416 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6195516774 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000640 -0.000096 0.000474 Ang= 0.09 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) = -0.515039278216E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015458 0.000051769 -0.000058774 2 6 -0.000211942 -0.000001534 0.000267426 3 6 0.000079485 -0.000091815 -0.000104239 4 6 -0.000031440 -0.000036216 0.000024268 5 6 -0.000013460 0.000063748 0.000085531 6 6 0.000036893 -0.000067547 -0.000136212 7 1 0.000014079 -0.000004490 -0.000013906 8 1 -0.000042595 0.000039073 0.000021386 9 1 0.000066320 -0.000004990 0.000003185 10 1 0.000008227 -0.000010824 0.000011574 11 1 0.000004662 0.000038435 -0.000017800 12 1 0.000025616 0.000010198 -0.000017960 13 1 0.000016360 -0.000015362 0.000025903 14 1 0.000026037 0.000025293 -0.000097209 15 6 -0.000087977 0.000137476 0.000073728 16 6 -0.000011025 0.000198053 0.000014661 17 6 0.000026032 -0.000209498 0.000057714 18 6 -0.000141532 -0.000090352 0.000014614 19 1 0.000050450 0.000033732 -0.000016912 20 1 -0.000021300 -0.000046487 -0.000051346 21 8 0.000078154 -0.000275364 -0.000064413 22 8 0.000116653 0.000253106 -0.000006169 23 8 -0.000003157 0.000003599 -0.000015049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275364 RMS 0.000087837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290663 RMS 0.000049090 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00003 0.00377 0.00796 0.00845 Eigenvalues --- 0.01187 0.01354 0.01807 0.01975 0.02368 Eigenvalues --- 0.02584 0.02788 0.03150 0.03469 0.03669 Eigenvalues --- 0.03819 0.03920 0.04811 0.05088 0.05292 Eigenvalues --- 0.05924 0.06813 0.07066 0.07360 0.07624 Eigenvalues --- 0.08186 0.08762 0.09073 0.09505 0.10734 Eigenvalues --- 0.11232 0.12515 0.13032 0.15100 0.15187 Eigenvalues --- 0.15767 0.20643 0.22584 0.24955 0.25138 Eigenvalues --- 0.28684 0.30815 0.31256 0.31448 0.31599 Eigenvalues --- 0.31665 0.31713 0.33377 0.33487 0.33796 Eigenvalues --- 0.33848 0.33876 0.33954 0.35060 0.37449 Eigenvalues --- 0.40394 0.43430 0.47006 0.54075 0.56350 Eigenvalues --- 0.65103 0.94956 1.03345 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D67 1 0.57988 0.55960 -0.14938 0.14574 -0.12302 D75 D83 R13 D47 R2 1 -0.12178 0.12101 -0.11987 0.11764 0.11651 RFO step: Lambda0=4.297910847D-09 Lambda=-8.77863447D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03621502 RMS(Int)= 0.00080756 Iteration 2 RMS(Cart)= 0.00098199 RMS(Int)= 0.00019228 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00019228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00012 0.00000 0.00155 0.00160 2.63379 R2 2.64047 -0.00001 0.00000 -0.00011 0.00002 2.64049 R3 2.07985 0.00002 0.00000 0.00064 0.00064 2.08048 R4 2.81730 -0.00026 0.00000 -0.00722 -0.00723 2.81007 R5 2.08325 -0.00004 0.00000 -0.00099 -0.00099 2.08226 R6 4.08713 0.00002 0.00000 0.01156 0.01151 4.09864 R7 2.87804 -0.00003 0.00000 -0.00065 -0.00067 2.87737 R8 2.12820 -0.00006 0.00000 -0.00245 -0.00245 2.12575 R9 2.12130 -0.00010 0.00000 -0.00153 -0.00153 2.11977 R10 2.81658 0.00004 0.00000 0.00175 0.00175 2.81833 R11 2.12813 -0.00001 0.00000 0.00021 0.00021 2.12834 R12 2.12101 0.00002 0.00000 -0.00005 -0.00005 2.12096 R13 2.63221 0.00014 0.00000 0.00378 0.00385 2.63606 R14 2.08309 0.00004 0.00000 0.00083 0.00083 2.08393 R15 4.08580 0.00000 0.00000 -0.01059 -0.01061 4.07519 R16 2.07983 0.00003 0.00000 0.00040 0.00040 2.08024 R17 2.81409 0.00001 0.00000 -0.00034 -0.00038 2.81370 R18 2.30632 0.00029 0.00000 0.00260 0.00260 2.30892 R19 2.66247 0.00007 0.00000 0.00180 0.00189 2.66436 R20 2.66198 -0.00015 0.00000 -0.00383 -0.00406 2.65792 R21 2.06541 -0.00005 0.00000 -0.00129 -0.00129 2.06412 R22 2.81441 0.00000 0.00000 -0.00036 -0.00039 2.81402 R23 2.06549 -0.00006 0.00000 -0.00127 -0.00127 2.06422 R24 2.30633 0.00027 0.00000 0.00261 0.00261 2.30894 R25 2.66235 0.00007 0.00000 0.00141 0.00151 2.66386 A1 2.06328 0.00000 0.00000 0.00305 0.00279 2.06607 A2 2.10719 0.00000 0.00000 -0.00159 -0.00147 2.10573 A3 2.10009 -0.00001 0.00000 -0.00104 -0.00091 2.09918 A4 2.09294 0.00003 0.00000 0.01126 0.01084 2.10378 A5 2.09383 0.00000 0.00000 -0.00056 -0.00050 2.09334 A6 1.68929 -0.00002 0.00000 -0.00707 -0.00691 1.68237 A7 2.02941 -0.00003 0.00000 -0.00490 -0.00467 2.02474 A8 1.65437 0.00001 0.00000 -0.01365 -0.01379 1.64059 A9 1.71079 0.00001 0.00000 0.00589 0.00593 1.71672 A10 1.98180 0.00005 0.00000 0.00194 0.00078 1.98259 A11 1.87557 -0.00003 0.00000 0.00463 0.00494 1.88051 A12 1.92169 -0.00004 0.00000 -0.00740 -0.00704 1.91465 A13 1.90354 0.00001 0.00000 0.00420 0.00453 1.90807 A14 1.91902 -0.00002 0.00000 -0.00227 -0.00196 1.91707 A15 1.85750 0.00002 0.00000 -0.00096 -0.00112 1.85638 A16 1.98210 -0.00001 0.00000 -0.00027 -0.00140 1.98070 A17 1.90372 0.00000 0.00000 -0.00083 -0.00054 1.90318 A18 1.91910 -0.00001 0.00000 -0.00066 -0.00030 1.91880 A19 1.87528 0.00001 0.00000 -0.00438 -0.00405 1.87123 A20 1.92127 0.00001 0.00000 0.00320 0.00356 1.92482 A21 1.85765 0.00000 0.00000 0.00305 0.00288 1.86053 A22 2.09303 -0.00001 0.00000 -0.00903 -0.00937 2.08365 A23 2.02890 0.00001 0.00000 0.00362 0.00383 2.03273 A24 1.65592 -0.00003 0.00000 0.00996 0.00981 1.66573 A25 2.09407 0.00000 0.00000 0.00025 0.00030 2.09437 A26 1.68825 0.00001 0.00000 0.00354 0.00365 1.69190 A27 1.71080 0.00001 0.00000 -0.00023 -0.00020 1.71060 A28 2.06334 -0.00006 0.00000 -0.00345 -0.00370 2.05965 A29 2.10009 0.00003 0.00000 0.00136 0.00148 2.10157 A30 2.10715 0.00003 0.00000 0.00212 0.00224 2.10940 A31 2.35214 -0.00002 0.00000 -0.00032 -0.00025 2.35189 A32 1.90284 -0.00005 0.00000 -0.00205 -0.00218 1.90066 A33 2.02816 0.00007 0.00000 0.00236 0.00243 2.03059 A34 1.74496 -0.00002 0.00000 0.01920 0.01943 1.76440 A35 1.87752 0.00001 0.00000 -0.00894 -0.00933 1.86820 A36 1.54660 0.00000 0.00000 -0.00183 -0.00171 1.54489 A37 1.86751 0.00004 0.00000 0.00123 0.00129 1.86880 A38 2.10355 -0.00002 0.00000 -0.00484 -0.00484 2.09871 A39 2.20185 -0.00003 0.00000 0.00001 -0.00006 2.20179 A40 1.87752 0.00002 0.00000 0.01032 0.01001 1.88753 A41 1.74673 -0.00004 0.00000 -0.01340 -0.01320 1.73353 A42 1.54661 0.00001 0.00000 0.00623 0.00637 1.55298 A43 1.86719 0.00006 0.00000 0.00203 0.00210 1.86929 A44 2.20183 -0.00004 0.00000 -0.00564 -0.00574 2.19609 A45 2.10306 -0.00002 0.00000 0.00128 0.00132 2.10438 A46 2.35201 -0.00001 0.00000 -0.00024 -0.00018 2.35182 A47 1.90293 -0.00006 0.00000 -0.00246 -0.00257 1.90036 A48 2.02822 0.00006 0.00000 0.00270 0.00275 2.03097 A49 1.88426 0.00001 0.00000 0.00136 0.00136 1.88563 D1 0.58782 0.00001 0.00000 -0.01537 -0.01555 0.57226 D2 -2.95299 0.00000 0.00000 0.00004 0.00000 -2.95299 D3 -1.14924 0.00000 0.00000 0.00247 0.00260 -1.14664 D4 -2.72325 0.00001 0.00000 -0.01271 -0.01288 -2.73613 D5 0.01913 -0.00001 0.00000 0.00270 0.00268 0.02181 D6 1.82288 0.00000 0.00000 0.00513 0.00527 1.82815 D7 0.00011 0.00001 0.00000 -0.01348 -0.01349 -0.01337 D8 2.97307 0.00000 0.00000 -0.01311 -0.01311 2.95997 D9 -2.97272 0.00001 0.00000 -0.01607 -0.01609 -2.98881 D10 0.00024 0.00000 0.00000 -0.01570 -0.01571 -0.01547 D11 -0.56243 -0.00002 0.00000 0.06988 0.06992 -0.49251 D12 1.54428 0.00001 0.00000 0.07958 0.07958 1.62386 D13 -2.72269 0.00000 0.00000 0.07714 0.07729 -2.64540 D14 2.96414 -0.00001 0.00000 0.05423 0.05420 3.01833 D15 -1.21233 0.00002 0.00000 0.06393 0.06385 -1.14848 D16 0.80388 0.00000 0.00000 0.06149 0.06156 0.86544 D17 1.19451 -0.00003 0.00000 0.05558 0.05545 1.24996 D18 -2.98197 0.00000 0.00000 0.06528 0.06511 -2.91686 D19 -0.96575 -0.00001 0.00000 0.06284 0.06282 -0.90293 D20 -0.94565 -0.00001 0.00000 0.02638 0.02640 -0.91925 D21 1.00107 0.00004 0.00000 0.03278 0.03274 1.03381 D22 -3.05349 0.00001 0.00000 0.03018 0.03010 -3.02340 D23 -3.05628 -0.00003 0.00000 0.01865 0.01895 -3.03733 D24 -1.10956 0.00001 0.00000 0.02506 0.02530 -1.08426 D25 1.11906 -0.00002 0.00000 0.02246 0.02265 1.14172 D26 1.17761 0.00000 0.00000 0.02544 0.02555 1.20316 D27 3.12433 0.00004 0.00000 0.03185 0.03189 -3.12696 D28 -0.93023 0.00001 0.00000 0.02925 0.02925 -0.90098 D29 0.00026 0.00001 0.00000 -0.08815 -0.08814 -0.08788 D30 2.09109 0.00002 0.00000 -0.09446 -0.09455 1.99655 D31 -2.16117 0.00002 0.00000 -0.09165 -0.09156 -2.25273 D32 -2.09063 0.00000 0.00000 -0.09821 -0.09813 -2.18876 D33 0.00021 0.00001 0.00000 -0.10453 -0.10454 -0.10433 D34 2.03113 0.00001 0.00000 -0.10171 -0.10155 1.92958 D35 2.16197 -0.00002 0.00000 -0.09819 -0.09828 2.06369 D36 -2.03038 -0.00001 0.00000 -0.10450 -0.10469 -2.13507 D37 0.00054 -0.00001 0.00000 -0.10169 -0.10170 -0.10116 D38 0.56208 0.00000 0.00000 0.06394 0.06386 0.62594 D39 -2.96494 0.00001 0.00000 0.04998 0.04997 -2.91497 D40 -1.19459 0.00001 0.00000 0.05558 0.05563 -1.13896 D41 -1.54484 0.00000 0.00000 0.06820 0.06820 -1.47665 D42 1.21132 0.00001 0.00000 0.05423 0.05431 1.26563 D43 2.98167 0.00001 0.00000 0.05983 0.05997 3.04164 D44 2.72233 -0.00002 0.00000 0.06534 0.06518 2.78751 D45 -0.80469 -0.00001 0.00000 0.05138 0.05129 -0.75340 D46 0.96566 -0.00001 0.00000 0.05697 0.05695 1.02261 D47 -0.58790 0.00002 0.00000 -0.00845 -0.00830 -0.59621 D48 2.72303 0.00003 0.00000 -0.00874 -0.00860 2.71443 D49 2.95355 0.00001 0.00000 0.00540 0.00541 2.95895 D50 -0.01870 0.00001 0.00000 0.00511 0.00511 -0.01360 D51 1.15036 -0.00001 0.00000 0.00342 0.00330 1.15366 D52 -1.82189 -0.00001 0.00000 0.00312 0.00300 -1.81889 D53 1.10408 -0.00003 0.00000 0.02439 0.02413 1.12821 D54 3.05117 0.00002 0.00000 0.02438 0.02408 3.07525 D55 -1.12452 0.00000 0.00000 0.02585 0.02558 -1.09894 D56 -1.00676 -0.00002 0.00000 0.03113 0.03118 -0.97558 D57 0.94034 0.00003 0.00000 0.03112 0.03113 0.97147 D58 3.04783 0.00001 0.00000 0.03259 0.03263 3.08046 D59 -3.13002 -0.00002 0.00000 0.03008 0.03004 -3.09998 D60 -1.18292 0.00003 0.00000 0.03007 0.02999 -1.15293 D61 0.92457 0.00001 0.00000 0.03154 0.03150 0.95606 D62 -1.20381 0.00002 0.00000 0.01288 0.01271 -1.19110 D63 3.12485 0.00000 0.00000 0.01456 0.01463 3.13948 D64 0.44228 0.00001 0.00000 0.02125 0.02128 0.46357 D65 1.94817 0.00002 0.00000 0.01322 0.01300 1.96117 D66 -0.00636 0.00000 0.00000 0.01490 0.01492 0.00856 D67 -2.68892 0.00001 0.00000 0.02159 0.02158 -2.66735 D68 0.00892 0.00001 0.00000 -0.01350 -0.01355 -0.00463 D69 -3.12446 0.00001 0.00000 -0.01322 -0.01331 -3.13776 D70 0.00320 -0.00002 0.00000 -0.03852 -0.03852 -0.03533 D71 -1.86046 -0.00001 0.00000 -0.02855 -0.02866 -1.88912 D72 1.77536 -0.00001 0.00000 -0.02457 -0.02473 1.75062 D73 1.86499 -0.00002 0.00000 -0.02006 -0.01996 1.84503 D74 0.00134 -0.00001 0.00000 -0.01009 -0.01010 -0.00876 D75 -2.64603 -0.00001 0.00000 -0.00610 -0.00617 -2.65220 D76 -1.76896 -0.00002 0.00000 -0.02886 -0.02872 -1.79768 D77 2.65057 -0.00001 0.00000 -0.01888 -0.01885 2.63171 D78 0.00320 -0.00001 0.00000 -0.01490 -0.01493 -0.01173 D79 1.19947 0.00001 0.00000 -0.00469 -0.00450 1.19497 D80 -1.95104 -0.00001 0.00000 -0.00437 -0.00414 -1.95518 D81 -3.12858 0.00004 0.00000 0.00184 0.00178 -3.12681 D82 0.00409 0.00001 0.00000 0.00217 0.00213 0.00622 D83 -0.44760 0.00003 0.00000 -0.00425 -0.00432 -0.45192 D84 2.68508 0.00001 0.00000 -0.00392 -0.00397 2.68111 D85 -0.00808 -0.00001 0.00000 0.00719 0.00726 -0.00082 D86 3.12646 -0.00003 0.00000 0.00744 0.00753 3.13398 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.181528 0.001800 NO RMS Displacement 0.036214 0.001200 NO Predicted change in Energy=-2.522760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923200 -0.704785 -1.424939 2 6 0 -1.348662 -1.357190 -0.269141 3 6 0 -2.386186 -0.747341 0.604284 4 6 0 -2.410562 0.774156 0.550555 5 6 0 -1.313405 1.357407 -0.274267 6 6 0 -0.896177 0.692237 -1.427235 7 1 0 -0.470337 -1.270040 -2.254084 8 1 0 -1.213946 -2.446418 -0.171233 9 1 0 -3.386133 -1.147359 0.279484 10 1 0 -3.384430 1.110263 0.095477 11 1 0 -1.145813 2.442617 -0.172625 12 1 0 -0.409741 1.238812 -2.249686 13 1 0 -2.380807 1.194402 1.590848 14 1 0 -2.237909 -1.088589 1.662513 15 6 0 1.467243 -1.134693 0.160881 16 6 0 0.300303 -0.721202 0.988071 17 6 0 0.285341 0.685100 1.007331 18 6 0 1.450074 1.146505 0.202370 19 1 0 -0.079978 -1.380469 1.771550 20 1 0 -0.119529 1.309317 1.807102 21 8 0 1.943290 -2.207126 -0.179901 22 8 0 1.911728 2.237900 -0.095331 23 8 0 2.138005 0.019799 -0.292004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393744 0.000000 3 C 2.501976 1.487025 0.000000 4 C 2.881335 2.518367 1.522640 0.000000 5 C 2.393521 2.714832 2.520452 1.491398 0.000000 6 C 1.397285 2.397097 2.901651 2.492334 1.394943 7 H 1.100944 2.172337 3.480511 3.976080 3.396162 8 H 2.165548 1.101886 2.205094 3.510693 3.806521 9 H 3.027700 2.120450 1.124901 2.171966 3.297983 10 H 3.415219 3.219569 2.169347 1.126269 2.118239 11 H 3.394699 3.806441 3.509692 2.215026 1.102768 12 H 2.172881 3.397552 3.999535 3.472829 2.175535 13 H 3.850520 3.321973 2.178005 1.122365 2.155127 14 H 3.377592 2.143407 1.121733 2.176253 3.254032 15 C 2.900666 2.857226 3.898149 4.339692 3.759244 16 C 2.705522 2.168905 2.713890 3.126709 2.918590 17 C 3.050949 2.910377 3.058004 2.735776 2.156496 18 C 3.421672 3.784671 4.297101 3.894148 2.812201 19 H 3.374184 2.403023 2.661195 3.400715 3.633549 20 H 3.892118 3.596083 3.288518 2.667235 2.399947 21 O 3.467551 3.401073 4.635761 5.327066 4.829168 22 O 4.296984 4.856441 5.279506 4.608895 3.347949 23 O 3.343582 3.748795 4.675483 4.687049 3.701586 6 7 8 9 10 6 C 0.000000 7 H 2.171531 0.000000 8 H 3.395537 2.505012 0.000000 9 H 3.535093 3.864696 2.570816 0.000000 10 H 2.946999 4.436014 4.175179 2.265109 0.000000 11 H 2.167993 4.309589 4.889510 4.255744 2.618864 12 H 1.100813 2.509587 4.306696 4.577053 3.790131 13 H 3.400753 4.950442 4.209759 2.866043 1.802907 14 H 3.810266 4.300809 2.500965 1.798510 2.933438 15 C 3.383125 3.099127 3.003281 4.854841 5.346292 16 C 3.043530 3.377377 2.571635 3.778031 4.210493 17 C 2.706131 3.876912 3.666508 4.167419 3.805188 18 C 2.892553 3.944849 4.488394 5.353191 4.835821 19 H 3.898014 4.046023 2.489284 3.634730 4.464568 20 H 3.383032 4.823834 4.383732 4.363436 3.691728 21 O 4.245552 3.317523 3.166303 5.453154 6.282157 22 O 3.470932 4.758160 5.631912 6.298237 5.418234 23 O 3.308652 3.509542 4.163218 5.674941 5.642388 11 12 13 14 15 11 H 0.000000 12 H 2.511002 0.000000 13 H 2.488591 4.317033 0.000000 14 H 4.126720 4.905537 2.288581 0.000000 15 C 4.442571 3.868776 4.719850 3.998146 0.000000 16 C 3.667181 3.850829 3.349811 2.651861 1.488948 17 C 2.555262 3.376077 2.776369 3.153098 2.329166 18 C 2.925603 3.078963 4.075023 4.552898 2.281640 19 H 4.419480 4.810376 3.457807 2.180309 2.246899 20 H 2.501388 4.067766 2.274499 3.202873 3.346801 21 O 5.582358 4.657816 5.779599 4.704045 1.221829 22 O 3.065362 3.320940 4.728419 5.601342 3.411392 23 O 4.082617 3.436498 5.034331 4.919073 1.409921 16 17 18 19 20 16 C 0.000000 17 C 1.406513 0.000000 18 C 2.329727 1.489113 0.000000 19 H 1.092285 2.232502 3.344994 0.000000 20 H 2.229368 1.092338 2.250628 2.690313 0.000000 21 O 2.504303 3.538825 3.411193 2.930040 4.535281 22 O 3.539312 2.504433 1.221840 4.532630 2.933858 23 O 2.358987 2.358656 1.409653 3.337432 3.341491 21 22 23 21 O 0.000000 22 O 4.445942 0.000000 23 O 2.238230 2.238270 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 -0.862625 0.728791 1.426391 2 6 0 -1.323545 1.364837 0.275080 3 6 0 -2.387755 0.743207 -0.556953 4 6 0 -2.410775 -0.777346 -0.480667 5 6 0 -1.288718 -1.349431 0.318067 6 6 0 -0.835838 -0.668072 1.447897 7 1 0 -0.384178 1.305579 2.232916 8 1 0 -1.191698 2.452461 0.157426 9 1 0 -3.377076 1.148496 -0.207117 10 1 0 -3.370151 -1.106257 0.009128 11 1 0 -1.124584 -2.436095 0.226868 12 1 0 -0.324275 -1.203117 2.262648 13 1 0 -2.413346 -1.212484 -1.515245 14 1 0 -2.272255 1.069151 -1.624055 15 6 0 1.477641 1.134353 -0.238703 16 6 0 0.285552 0.709809 -1.023339 17 6 0 0.269705 -0.696614 -1.021942 18 6 0 1.458715 -1.147194 -0.246900 19 1 0 -0.118676 1.358025 -1.804045 20 1 0 -0.159876 -1.331969 -1.799752 21 8 0 1.964241 2.211249 0.071748 22 8 0 1.929139 -2.234510 0.051993 23 8 0 2.161866 -0.013966 0.209714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563234 0.8578082 0.6504296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5366641147 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005104 0.000428 0.000749 Ang= 0.59 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) = -0.513267623615E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442432 -0.000535486 0.000373605 2 6 0.002791481 0.000003465 -0.002278772 3 6 -0.001177588 0.001156637 0.000907786 4 6 0.000319591 0.000529322 -0.000182513 5 6 -0.000068035 -0.000548992 -0.001099063 6 6 -0.000386415 0.000158461 0.001460615 7 1 0.000006957 0.000034561 0.000236008 8 1 0.000354609 -0.000436814 -0.000166864 9 1 -0.000678197 0.000222356 -0.000408286 10 1 -0.000084049 0.000140471 0.000260018 11 1 -0.000076002 -0.000412087 0.000064273 12 1 -0.000209792 -0.000099608 0.000226882 13 1 0.000234969 -0.000063479 -0.000257775 14 1 -0.000645974 -0.000276754 0.001088251 15 6 0.001232079 -0.001333128 -0.000806283 16 6 0.000140402 -0.002194523 -0.000424227 17 6 0.000115972 0.002301235 0.000321724 18 6 0.001187075 0.001129992 -0.000746112 19 1 -0.000323189 -0.000474054 0.000238999 20 1 -0.000393608 0.000598932 0.000244585 21 8 -0.000875530 0.003072961 0.000775329 22 8 -0.000852113 -0.002956017 0.000638235 23 8 -0.000170213 -0.000017452 -0.000466415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003072961 RMS 0.000964284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254593 RMS 0.000555433 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 8 9 10 12 13 14 21 22 25 26 30 31 32 34 35 36 39 40 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00116 0.00432 0.00670 0.00834 Eigenvalues --- 0.01182 0.01356 0.01806 0.01974 0.02365 Eigenvalues --- 0.02578 0.02767 0.03152 0.03478 0.03648 Eigenvalues --- 0.03804 0.03930 0.04807 0.05086 0.05288 Eigenvalues --- 0.05875 0.06806 0.07044 0.07365 0.07611 Eigenvalues --- 0.08181 0.08758 0.09065 0.09515 0.10701 Eigenvalues --- 0.11252 0.12515 0.13055 0.15106 0.15196 Eigenvalues --- 0.15775 0.20643 0.22681 0.24956 0.25173 Eigenvalues --- 0.28698 0.30887 0.31256 0.31461 0.31620 Eigenvalues --- 0.31668 0.31891 0.33377 0.33507 0.33810 Eigenvalues --- 0.33850 0.33878 0.33963 0.35233 0.37499 Eigenvalues --- 0.40487 0.43433 0.47007 0.54052 0.56482 Eigenvalues --- 0.65092 0.94956 1.03469 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57589 0.56320 -0.14911 0.14460 0.12161 D75 D67 R13 D38 D47 1 -0.12147 -0.12084 -0.12083 -0.11887 0.11759 RFO step: Lambda0=7.727806534D-07 Lambda=-3.15174719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02756177 RMS(Int)= 0.00050904 Iteration 2 RMS(Cart)= 0.00060433 RMS(Int)= 0.00012092 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 -0.00133 0.00000 -0.00163 -0.00160 2.63220 R2 2.64049 -0.00016 0.00000 -0.00008 -0.00001 2.64048 R3 2.08048 -0.00019 0.00000 -0.00056 -0.00056 2.07992 R4 2.81007 0.00309 0.00000 0.00706 0.00705 2.81712 R5 2.08226 0.00046 0.00000 0.00100 0.00100 2.08326 R6 4.09864 -0.00023 0.00000 -0.01185 -0.01188 4.08676 R7 2.87737 0.00026 0.00000 0.00071 0.00070 2.87808 R8 2.12575 0.00064 0.00000 0.00219 0.00219 2.12795 R9 2.11977 0.00103 0.00000 0.00155 0.00155 2.12132 R10 2.81833 -0.00042 0.00000 -0.00171 -0.00171 2.81663 R11 2.12834 0.00001 0.00000 -0.00020 -0.00020 2.12814 R12 2.12096 -0.00026 0.00000 -0.00006 -0.00006 2.12090 R13 2.63606 -0.00129 0.00000 -0.00370 -0.00366 2.63240 R14 2.08393 -0.00041 0.00000 -0.00083 -0.00083 2.08310 R15 4.07519 -0.00007 0.00000 0.01090 0.01089 4.08608 R16 2.08024 -0.00031 0.00000 -0.00042 -0.00042 2.07981 R17 2.81370 0.00014 0.00000 0.00069 0.00066 2.81436 R18 2.30892 -0.00325 0.00000 -0.00251 -0.00251 2.30641 R19 2.66436 -0.00079 0.00000 -0.00198 -0.00192 2.66244 R20 2.65792 0.00165 0.00000 0.00398 0.00385 2.66177 R21 2.06412 0.00057 0.00000 0.00130 0.00130 2.06541 R22 2.81402 0.00013 0.00000 0.00006 0.00005 2.81407 R23 2.06422 0.00067 0.00000 0.00114 0.00114 2.06536 R24 2.30894 -0.00312 0.00000 -0.00248 -0.00248 2.30646 R25 2.66386 -0.00074 0.00000 -0.00134 -0.00128 2.66258 A1 2.06607 -0.00002 0.00000 -0.00232 -0.00248 2.06359 A2 2.10573 -0.00009 0.00000 0.00113 0.00120 2.10693 A3 2.09918 0.00011 0.00000 0.00075 0.00084 2.10002 A4 2.10378 -0.00037 0.00000 -0.00864 -0.00892 2.09486 A5 2.09334 -0.00009 0.00000 0.00012 0.00015 2.09348 A6 1.68237 0.00004 0.00000 0.00532 0.00544 1.68781 A7 2.02474 0.00042 0.00000 0.00350 0.00365 2.02839 A8 1.64059 0.00013 0.00000 0.01281 0.01273 1.65331 A9 1.71672 -0.00008 0.00000 -0.00476 -0.00476 1.71196 A10 1.98259 -0.00060 0.00000 0.00016 -0.00059 1.98199 A11 1.88051 0.00037 0.00000 -0.00409 -0.00389 1.87662 A12 1.91465 0.00050 0.00000 0.00582 0.00606 1.92071 A13 1.90807 -0.00014 0.00000 -0.00423 -0.00403 1.90404 A14 1.91707 0.00006 0.00000 0.00130 0.00151 1.91858 A15 1.85638 -0.00017 0.00000 0.00093 0.00083 1.85721 A16 1.98070 0.00018 0.00000 0.00177 0.00104 1.98174 A17 1.90318 -0.00006 0.00000 0.00034 0.00052 1.90371 A18 1.91880 0.00005 0.00000 0.00008 0.00032 1.91912 A19 1.87123 -0.00010 0.00000 0.00320 0.00342 1.87465 A20 1.92482 -0.00007 0.00000 -0.00307 -0.00284 1.92198 A21 1.86053 0.00000 0.00000 -0.00249 -0.00260 1.85793 A22 2.08365 0.00004 0.00000 0.00804 0.00781 2.09147 A23 2.03273 -0.00016 0.00000 -0.00313 -0.00300 2.02973 A24 1.66573 0.00043 0.00000 -0.00888 -0.00896 1.65677 A25 2.09437 0.00009 0.00000 -0.00034 -0.00032 2.09405 A26 1.69190 -0.00021 0.00000 -0.00233 -0.00224 1.68966 A27 1.71060 -0.00016 0.00000 -0.00017 -0.00017 1.71044 A28 2.05965 0.00072 0.00000 0.00338 0.00323 2.06288 A29 2.10157 -0.00031 0.00000 -0.00142 -0.00135 2.10022 A30 2.10940 -0.00040 0.00000 -0.00203 -0.00195 2.10744 A31 2.35189 0.00021 0.00000 0.00005 0.00009 2.35199 A32 1.90066 0.00063 0.00000 0.00221 0.00212 1.90277 A33 2.03059 -0.00084 0.00000 -0.00225 -0.00221 2.02838 A34 1.76440 0.00021 0.00000 -0.01450 -0.01437 1.75003 A35 1.86820 -0.00012 0.00000 0.00771 0.00751 1.87570 A36 1.54489 0.00000 0.00000 0.00118 0.00123 1.54613 A37 1.86880 -0.00050 0.00000 -0.00152 -0.00148 1.86732 A38 2.09871 0.00025 0.00000 0.00362 0.00363 2.10234 A39 2.20179 0.00024 0.00000 0.00030 0.00025 2.20205 A40 1.88753 -0.00022 0.00000 -0.00807 -0.00822 1.87931 A41 1.73353 0.00041 0.00000 0.00834 0.00843 1.74196 A42 1.55298 -0.00014 0.00000 -0.00556 -0.00549 1.54749 A43 1.86929 -0.00070 0.00000 -0.00173 -0.00170 1.86759 A44 2.19609 0.00047 0.00000 0.00531 0.00524 2.20133 A45 2.10438 0.00026 0.00000 -0.00038 -0.00036 2.10402 A46 2.35182 0.00006 0.00000 0.00025 0.00028 2.35210 A47 1.90036 0.00075 0.00000 0.00240 0.00233 1.90269 A48 2.03097 -0.00081 0.00000 -0.00265 -0.00262 2.02835 A49 1.88563 -0.00017 0.00000 -0.00126 -0.00127 1.88436 D1 0.57226 0.00000 0.00000 0.01343 0.01331 0.58557 D2 -2.95299 -0.00001 0.00000 -0.00088 -0.00091 -2.95390 D3 -1.14664 -0.00011 0.00000 -0.00319 -0.00312 -1.14976 D4 -2.73613 -0.00004 0.00000 0.01053 0.01042 -2.72571 D5 0.02181 -0.00005 0.00000 -0.00379 -0.00380 0.01801 D6 1.82815 -0.00014 0.00000 -0.00609 -0.00601 1.82214 D7 -0.01337 -0.00007 0.00000 0.01030 0.01030 -0.00308 D8 2.95997 -0.00006 0.00000 0.00966 0.00967 2.96964 D9 -2.98881 -0.00001 0.00000 0.01316 0.01314 -2.97568 D10 -0.01547 -0.00001 0.00000 0.01252 0.01251 -0.00296 D11 -0.49251 -0.00005 0.00000 -0.05677 -0.05673 -0.54925 D12 1.62386 -0.00035 0.00000 -0.06491 -0.06492 1.55894 D13 -2.64540 -0.00008 0.00000 -0.06300 -0.06291 -2.70831 D14 3.01833 0.00006 0.00000 -0.04242 -0.04242 2.97591 D15 -1.14848 -0.00024 0.00000 -0.05055 -0.05061 -1.19909 D16 0.86544 0.00003 0.00000 -0.04864 -0.04859 0.81685 D17 1.24996 0.00001 0.00000 -0.04420 -0.04426 1.20570 D18 -2.91686 -0.00029 0.00000 -0.05234 -0.05244 -2.96930 D19 -0.90293 -0.00002 0.00000 -0.05043 -0.05043 -0.95336 D20 -0.91925 0.00027 0.00000 -0.01686 -0.01684 -0.93610 D21 1.03381 -0.00024 0.00000 -0.02189 -0.02190 1.01191 D22 -3.02340 0.00000 0.00000 -0.01957 -0.01962 -3.04301 D23 -3.03733 0.00062 0.00000 -0.01110 -0.01091 -3.04824 D24 -1.08426 0.00011 0.00000 -0.01612 -0.01597 -1.10023 D25 1.14172 0.00034 0.00000 -0.01381 -0.01368 1.12803 D26 1.20316 0.00017 0.00000 -0.01652 -0.01645 1.18671 D27 -3.12696 -0.00033 0.00000 -0.02154 -0.02151 3.13472 D28 -0.90098 -0.00010 0.00000 -0.01922 -0.01922 -0.92020 D29 -0.08788 0.00011 0.00000 0.07084 0.07083 -0.01705 D30 1.99655 0.00005 0.00000 0.07627 0.07620 2.07275 D31 -2.25273 0.00004 0.00000 0.07351 0.07356 -2.17917 D32 -2.18876 0.00014 0.00000 0.07897 0.07902 -2.10974 D33 -0.10433 0.00007 0.00000 0.08440 0.08439 -0.01994 D34 1.92958 0.00006 0.00000 0.08164 0.08175 2.01133 D35 2.06369 0.00038 0.00000 0.07955 0.07948 2.14317 D36 -2.13507 0.00032 0.00000 0.08497 0.08485 -2.05022 D37 -0.10116 0.00031 0.00000 0.08221 0.08221 -0.01895 D38 0.62594 -0.00013 0.00000 -0.05087 -0.05092 0.57502 D39 -2.91497 -0.00017 0.00000 -0.03906 -0.03907 -2.95404 D40 -1.13896 -0.00015 0.00000 -0.04457 -0.04455 -1.18350 D41 -1.47665 -0.00009 0.00000 -0.05459 -0.05458 -1.53123 D42 1.26563 -0.00013 0.00000 -0.04277 -0.04273 1.22290 D43 3.04164 -0.00011 0.00000 -0.04828 -0.04821 2.99343 D44 2.78751 0.00001 0.00000 -0.05183 -0.05193 2.73558 D45 -0.75340 -0.00003 0.00000 -0.04001 -0.04007 -0.79347 D46 1.02261 -0.00001 0.00000 -0.04552 -0.04555 0.97706 D47 -0.59621 -0.00023 0.00000 0.00627 0.00636 -0.58985 D48 2.71443 -0.00025 0.00000 0.00684 0.00692 2.72135 D49 2.95895 -0.00013 0.00000 -0.00543 -0.00542 2.95354 D50 -0.01360 -0.00015 0.00000 -0.00485 -0.00485 -0.01845 D51 1.15366 0.00016 0.00000 -0.00369 -0.00374 1.14992 D52 -1.81889 0.00015 0.00000 -0.00311 -0.00318 -1.82207 D53 1.12821 0.00043 0.00000 -0.01448 -0.01466 1.11355 D54 3.07525 -0.00024 0.00000 -0.01538 -0.01557 3.05968 D55 -1.09894 0.00003 0.00000 -0.01612 -0.01630 -1.11524 D56 -0.97558 0.00034 0.00000 -0.02054 -0.02052 -0.99609 D57 0.97147 -0.00033 0.00000 -0.02143 -0.02143 0.95004 D58 3.08046 -0.00006 0.00000 -0.02218 -0.02215 3.05831 D59 -3.09998 0.00033 0.00000 -0.01958 -0.01961 -3.11959 D60 -1.15293 -0.00034 0.00000 -0.02048 -0.02052 -1.17346 D61 0.95606 -0.00007 0.00000 -0.02122 -0.02125 0.93481 D62 -1.19110 -0.00020 0.00000 -0.01017 -0.01025 -1.20135 D63 3.13948 0.00002 0.00000 -0.01219 -0.01215 3.12732 D64 0.46357 -0.00001 0.00000 -0.01662 -0.01660 0.44697 D65 1.96117 -0.00030 0.00000 -0.01040 -0.01050 1.95067 D66 0.00856 -0.00008 0.00000 -0.01242 -0.01241 -0.00384 D67 -2.66735 -0.00011 0.00000 -0.01685 -0.01685 -2.68420 D68 -0.00463 0.00009 0.00000 0.01279 0.01277 0.00813 D69 -3.13776 0.00000 0.00000 0.01260 0.01256 -3.12521 D70 -0.03533 0.00014 0.00000 0.02607 0.02607 -0.00926 D71 -1.88912 0.00007 0.00000 0.02074 0.02068 -1.86844 D72 1.75062 0.00001 0.00000 0.01475 0.01465 1.76528 D73 1.84503 0.00011 0.00000 0.01232 0.01238 1.85741 D74 -0.00876 0.00004 0.00000 0.00700 0.00699 -0.00177 D75 -2.65220 -0.00002 0.00000 0.00101 0.00096 -2.65124 D76 -1.79768 0.00013 0.00000 0.01819 0.01827 -1.77941 D77 2.63171 0.00006 0.00000 0.01286 0.01288 2.64459 D78 -0.01173 -0.00001 0.00000 0.00687 0.00686 -0.00487 D79 1.19497 0.00019 0.00000 0.00778 0.00787 1.20285 D80 -1.95518 0.00030 0.00000 0.00662 0.00673 -1.94846 D81 -3.12681 -0.00009 0.00000 0.00179 0.00177 -3.12504 D82 0.00622 0.00002 0.00000 0.00064 0.00062 0.00684 D83 -0.45192 0.00006 0.00000 0.00938 0.00933 -0.44258 D84 2.68111 0.00017 0.00000 0.00823 0.00819 2.68930 D85 -0.00082 -0.00007 0.00000 -0.00845 -0.00842 -0.00924 D86 3.13398 0.00002 0.00000 -0.00935 -0.00932 3.12466 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.144065 0.001800 NO RMS Displacement 0.027552 0.001200 NO Predicted change in Energy=-1.754926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911676 -0.703107 -1.422496 2 6 0 -1.332121 -1.357845 -0.267199 3 6 0 -2.397572 -0.757012 0.584953 4 6 0 -2.401804 0.765929 0.570827 5 6 0 -1.325263 1.356533 -0.274055 6 6 0 -0.906220 0.694161 -1.425632 7 1 0 -0.444691 -1.262460 -2.247403 8 1 0 -1.182700 -2.445353 -0.165619 9 1 0 -3.388502 -1.131672 0.203248 10 1 0 -3.387108 1.127448 0.162508 11 1 0 -1.167899 2.443107 -0.175455 12 1 0 -0.432533 1.246303 -2.251499 13 1 0 -2.328912 1.158952 1.619565 14 1 0 -2.302588 -1.129566 1.639615 15 6 0 1.460543 -1.137602 0.175288 16 6 0 0.296361 -0.707431 0.998475 17 6 0 0.292710 0.701109 1.001856 18 6 0 1.455871 1.141602 0.182977 19 1 0 -0.093866 -1.355363 1.787457 20 1 0 -0.104906 1.342553 1.792408 21 8 0 1.934852 -2.215457 -0.145460 22 8 0 1.926160 2.223512 -0.130048 23 8 0 2.131034 0.004964 -0.304291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392899 0.000000 3 C 2.498128 1.490754 0.000000 4 C 2.889963 2.521294 1.523013 0.000000 5 C 2.394178 2.714395 2.520875 1.490496 0.000000 6 C 1.397282 2.394596 2.893525 2.495550 1.393005 7 H 1.100646 2.172059 3.477277 3.985859 3.395384 8 H 2.165321 1.102415 2.211281 3.512962 3.806103 9 H 2.993556 2.121598 1.126060 2.170157 3.267405 10 H 3.462792 3.253352 2.169984 1.126164 2.119970 11 H 3.394027 3.805604 3.511563 2.211873 1.102329 12 H 2.171871 3.395334 3.990001 3.474811 2.172419 13 H 3.837962 3.299657 2.178544 1.122333 2.152241 14 H 3.390137 2.151710 1.122555 2.178314 3.286028 15 C 2.892944 2.836067 3.898426 4.324073 3.766077 16 C 2.705637 2.162620 2.725937 3.103831 2.917009 17 C 3.049565 2.913738 3.088291 2.729540 2.162259 18 C 3.403788 3.771312 4.314550 3.895280 2.826620 19 H 3.376100 2.398936 2.666665 3.362535 3.622229 20 H 3.895023 3.611120 3.335032 2.664675 2.399944 21 O 3.467094 3.379856 4.629304 5.311150 4.837767 22 O 4.276544 4.843689 5.299944 4.620286 3.368106 23 O 3.318106 3.721836 4.677566 4.678837 3.711285 6 7 8 9 10 6 C 0.000000 7 H 2.171792 0.000000 8 H 3.394205 2.505538 0.000000 9 H 3.485490 3.832599 2.593720 0.000000 10 H 2.977370 4.491897 4.210937 2.259488 0.000000 11 H 2.165694 4.306648 4.888492 4.225345 2.601935 12 H 1.100589 2.508795 4.306039 4.518662 3.817207 13 H 3.393126 4.936290 4.182308 2.894071 1.801052 14 H 3.830348 4.310261 2.498863 1.800656 2.907257 15 C 3.394094 3.084630 2.968698 4.849130 5.350733 16 C 3.047451 3.375343 2.561857 3.793493 4.199235 17 C 2.707430 3.867434 3.666069 4.189055 3.798333 18 C 2.892629 3.911316 4.466523 5.351274 4.843043 19 H 3.896718 4.051148 2.487599 3.662565 4.432861 20 H 3.379097 4.818881 4.398153 4.407859 3.670926 21 O 4.263380 3.314904 3.126082 5.443738 6.292306 22 O 3.469846 4.717640 5.609330 6.293964 5.433025 23 O 3.310183 3.466469 4.123605 5.658163 5.650466 11 12 13 14 15 11 H 0.000000 12 H 2.506604 0.000000 13 H 2.493812 4.311498 0.000000 14 H 4.164852 4.927741 2.288757 0.000000 15 C 4.455693 3.893076 4.660479 4.038004 0.000000 16 C 3.667159 3.861437 3.280426 2.709944 1.489296 17 C 2.560077 3.377504 2.732048 3.239395 2.329787 18 C 2.950687 3.082808 4.048291 4.626663 2.279222 19 H 4.408508 4.816277 3.368293 2.225151 2.250043 20 H 2.492720 4.058298 2.238255 3.311273 3.349161 21 O 5.597337 4.692941 5.716785 4.724569 1.220500 22 O 3.102174 3.319477 4.722295 5.679538 3.406922 23 O 4.104156 3.450278 4.992396 4.972216 1.408904 16 17 18 19 20 16 C 0.000000 17 C 1.408549 0.000000 18 C 2.329897 1.489140 0.000000 19 H 1.092971 2.235104 3.348264 0.000000 20 H 2.234677 1.092942 2.250927 2.697943 0.000000 21 O 2.503474 3.538266 3.406925 2.931147 4.536009 22 O 3.538395 2.503413 1.220527 4.534940 2.932090 23 O 2.360239 2.360100 1.408979 3.343063 3.344356 21 22 23 21 O 0.000000 22 O 4.439005 0.000000 23 O 2.234722 2.234791 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 -0.849170 0.707593 1.432983 2 6 0 -1.306893 1.359626 0.290394 3 6 0 -2.399651 0.757009 -0.525130 4 6 0 -2.403719 -0.765892 -0.507146 5 6 0 -1.300346 -1.354729 0.303668 6 6 0 -0.843888 -0.689664 1.439361 7 1 0 -0.355455 1.268828 2.240871 8 1 0 -1.160647 2.446842 0.181340 9 1 0 -3.377550 1.132872 -0.112271 10 1 0 -3.375272 -1.126142 -0.066067 11 1 0 -1.146490 -2.441584 0.202655 12 1 0 -0.343661 -1.239920 2.250711 13 1 0 -2.365101 -1.161493 -1.556736 14 1 0 -2.338996 1.126962 -1.583235 15 6 0 1.469835 1.137534 -0.242276 16 6 0 0.279374 0.705676 -1.026053 17 6 0 0.275339 -0.702867 -1.025864 18 6 0 1.464468 -1.141680 -0.244229 19 1 0 -0.136217 1.351788 -1.803490 20 1 0 -0.147941 -1.346129 -1.801474 21 8 0 1.954549 2.216038 0.060214 22 8 0 1.944491 -2.222953 0.055960 23 8 0 2.155366 -0.004042 0.218006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578053 0.8579761 0.6509047 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6141688378 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003082 -0.000404 -0.000781 Ang= -0.37 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) = -0.515000465950E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004434 0.000050328 -0.000071234 2 6 -0.000099003 -0.000049639 0.000180048 3 6 0.000072465 -0.000013227 -0.000054019 4 6 0.000011791 -0.000055026 0.000007143 5 6 -0.000077546 0.000059062 0.000021174 6 6 0.000055449 -0.000084363 -0.000026155 7 1 0.000006981 -0.000000342 0.000001541 8 1 0.000005814 0.000022113 0.000019830 9 1 0.000040978 0.000027756 -0.000069488 10 1 -0.000015549 0.000012606 0.000036126 11 1 -0.000010062 0.000021415 0.000015172 12 1 -0.000002289 0.000006715 -0.000023276 13 1 0.000052698 -0.000019906 0.000014298 14 1 -0.000036893 -0.000018291 -0.000035030 15 6 -0.000057156 0.000068414 0.000035023 16 6 -0.000009360 0.000086953 0.000021709 17 6 0.000011994 -0.000052283 0.000037548 18 6 -0.000036939 -0.000086715 0.000007435 19 1 -0.000026159 0.000019930 -0.000016438 20 1 0.000012645 -0.000002147 -0.000024637 21 8 0.000053804 -0.000117520 -0.000028920 22 8 0.000042268 0.000103793 -0.000017257 23 8 0.000008502 0.000020376 -0.000030593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180048 RMS 0.000049167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142764 RMS 0.000024652 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07425 0.00113 0.00436 0.00804 0.00869 Eigenvalues --- 0.01167 0.01370 0.01810 0.01978 0.02365 Eigenvalues --- 0.02593 0.02746 0.03164 0.03471 0.03653 Eigenvalues --- 0.03814 0.03907 0.04811 0.05087 0.05284 Eigenvalues --- 0.05844 0.06791 0.07052 0.07363 0.07600 Eigenvalues --- 0.08187 0.08772 0.09074 0.09509 0.10713 Eigenvalues --- 0.11241 0.12508 0.13030 0.15094 0.15187 Eigenvalues --- 0.15767 0.20641 0.22720 0.24956 0.25179 Eigenvalues --- 0.28717 0.30893 0.31260 0.31467 0.31621 Eigenvalues --- 0.31673 0.31901 0.33377 0.33509 0.33811 Eigenvalues --- 0.33850 0.33879 0.33966 0.35246 0.37531 Eigenvalues --- 0.40632 0.43433 0.47106 0.54112 0.56510 Eigenvalues --- 0.65173 0.94959 1.03577 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57604 0.56226 -0.15011 0.14372 0.12661 D75 D67 D38 R13 D47 1 -0.12367 -0.12163 -0.11944 -0.11942 0.11888 RFO step: Lambda0=1.159163043D-11 Lambda=-1.12019784D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00882931 RMS(Int)= 0.00004187 Iteration 2 RMS(Cart)= 0.00005427 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00007 0.00000 0.00055 0.00055 2.63275 R2 2.64048 -0.00003 0.00000 -0.00009 -0.00009 2.64039 R3 2.07992 0.00000 0.00000 0.00001 0.00001 2.07993 R4 2.81712 -0.00014 0.00000 -0.00114 -0.00114 2.81598 R5 2.08326 -0.00002 0.00000 -0.00018 -0.00018 2.08308 R6 4.08676 0.00000 0.00000 -0.00018 -0.00018 4.08658 R7 2.87808 -0.00003 0.00000 -0.00011 -0.00011 2.87797 R8 2.12795 -0.00002 0.00000 -0.00002 -0.00002 2.12793 R9 2.12132 -0.00003 0.00000 -0.00043 -0.00043 2.12089 R10 2.81663 -0.00001 0.00000 0.00015 0.00015 2.81678 R11 2.12814 0.00000 0.00000 -0.00007 -0.00007 2.12808 R12 2.12090 0.00001 0.00000 0.00027 0.00027 2.12117 R13 2.63240 0.00008 0.00000 0.00037 0.00037 2.63277 R14 2.08310 0.00002 0.00000 0.00017 0.00017 2.08327 R15 4.08608 0.00000 0.00000 -0.00038 -0.00038 4.08570 R16 2.07981 0.00002 0.00000 0.00014 0.00014 2.07995 R17 2.81436 0.00002 0.00000 -0.00034 -0.00034 2.81402 R18 2.30641 0.00013 0.00000 0.00035 0.00035 2.30676 R19 2.66244 0.00004 0.00000 0.00027 0.00027 2.66271 R20 2.66177 -0.00005 0.00000 -0.00034 -0.00035 2.66142 R21 2.06541 -0.00001 0.00000 -0.00021 -0.00021 2.06521 R22 2.81407 0.00001 0.00000 0.00008 0.00008 2.81415 R23 2.06536 -0.00002 0.00000 -0.00013 -0.00013 2.06523 R24 2.30646 0.00011 0.00000 0.00029 0.00029 2.30676 R25 2.66258 0.00001 0.00000 0.00004 0.00004 2.66263 A1 2.06359 -0.00001 0.00000 -0.00040 -0.00041 2.06318 A2 2.10693 0.00000 0.00000 0.00028 0.00028 2.10721 A3 2.10002 0.00000 0.00000 0.00018 0.00018 2.10020 A4 2.09486 0.00000 0.00000 -0.00195 -0.00196 2.09289 A5 2.09348 0.00001 0.00000 0.00058 0.00058 2.09406 A6 1.68781 -0.00001 0.00000 0.00117 0.00117 1.68899 A7 2.02839 0.00000 0.00000 0.00068 0.00069 2.02908 A8 1.65331 0.00000 0.00000 0.00175 0.00174 1.65505 A9 1.71196 0.00001 0.00000 -0.00118 -0.00118 1.71078 A10 1.98199 0.00005 0.00000 0.00012 0.00006 1.98205 A11 1.87662 -0.00003 0.00000 -0.00144 -0.00142 1.87520 A12 1.92071 -0.00002 0.00000 0.00037 0.00039 1.92110 A13 1.90404 0.00000 0.00000 -0.00017 -0.00015 1.90389 A14 1.91858 -0.00001 0.00000 0.00048 0.00050 1.91908 A15 1.85721 0.00002 0.00000 0.00062 0.00061 1.85781 A16 1.98174 -0.00001 0.00000 0.00027 0.00022 1.98196 A17 1.90371 0.00000 0.00000 0.00015 0.00017 1.90388 A18 1.91912 0.00000 0.00000 -0.00030 -0.00029 1.91883 A19 1.87465 0.00000 0.00000 0.00103 0.00104 1.87570 A20 1.92198 0.00001 0.00000 -0.00084 -0.00082 1.92115 A21 1.85793 0.00000 0.00000 -0.00030 -0.00030 1.85763 A22 2.09147 -0.00002 0.00000 0.00178 0.00176 2.09323 A23 2.02973 0.00001 0.00000 -0.00077 -0.00076 2.02896 A24 1.65677 -0.00001 0.00000 -0.00209 -0.00210 1.65466 A25 2.09405 0.00001 0.00000 -0.00021 -0.00021 2.09384 A26 1.68966 0.00000 0.00000 -0.00063 -0.00063 1.68903 A27 1.71044 0.00000 0.00000 0.00071 0.00072 1.71115 A28 2.06288 -0.00001 0.00000 0.00029 0.00027 2.06315 A29 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A30 2.10744 0.00001 0.00000 -0.00023 -0.00023 2.10722 A31 2.35199 0.00000 0.00000 0.00007 0.00007 2.35206 A32 1.90277 -0.00001 0.00000 -0.00026 -0.00027 1.90251 A33 2.02838 0.00001 0.00000 0.00020 0.00020 2.02858 A34 1.75003 -0.00002 0.00000 -0.00502 -0.00501 1.74502 A35 1.87570 0.00002 0.00000 0.00222 0.00220 1.87790 A36 1.54613 -0.00001 0.00000 0.00052 0.00053 1.54665 A37 1.86732 0.00001 0.00000 0.00032 0.00032 1.86764 A38 2.10234 0.00001 0.00000 0.00109 0.00109 2.10343 A39 2.20205 -0.00001 0.00000 -0.00045 -0.00045 2.20160 A40 1.87931 0.00000 0.00000 -0.00200 -0.00203 1.87728 A41 1.74196 -0.00001 0.00000 0.00442 0.00444 1.74640 A42 1.54749 0.00000 0.00000 -0.00074 -0.00073 1.54676 A43 1.86759 0.00002 0.00000 0.00000 0.00001 1.86760 A44 2.20133 -0.00001 0.00000 0.00026 0.00025 2.20158 A45 2.10402 0.00000 0.00000 -0.00093 -0.00093 2.10309 A46 2.35210 -0.00001 0.00000 -0.00011 -0.00011 2.35200 A47 1.90269 -0.00001 0.00000 -0.00019 -0.00019 1.90250 A48 2.02835 0.00001 0.00000 0.00029 0.00029 2.02865 A49 1.88436 -0.00001 0.00000 0.00012 0.00012 1.88448 D1 0.58557 0.00000 0.00000 0.00255 0.00254 0.58811 D2 -2.95390 0.00000 0.00000 0.00073 0.00073 -2.95317 D3 -1.14976 0.00000 0.00000 0.00020 0.00021 -1.14955 D4 -2.72571 0.00000 0.00000 0.00293 0.00292 -2.72279 D5 0.01801 0.00000 0.00000 0.00111 0.00111 0.01912 D6 1.82214 0.00000 0.00000 0.00059 0.00059 1.82273 D7 -0.00308 0.00001 0.00000 0.00368 0.00367 0.00060 D8 2.96964 0.00001 0.00000 0.00396 0.00396 2.97360 D9 -2.97568 0.00001 0.00000 0.00328 0.00328 -2.97239 D10 -0.00296 0.00001 0.00000 0.00356 0.00356 0.00060 D11 -0.54925 -0.00002 0.00000 -0.01492 -0.01492 -0.56417 D12 1.55894 -0.00002 0.00000 -0.01606 -0.01606 1.54288 D13 -2.70831 -0.00002 0.00000 -0.01593 -0.01593 -2.72423 D14 2.97591 -0.00002 0.00000 -0.01318 -0.01318 2.96273 D15 -1.19909 -0.00001 0.00000 -0.01432 -0.01432 -1.21341 D16 0.81685 -0.00002 0.00000 -0.01419 -0.01418 0.80266 D17 1.20570 -0.00003 0.00000 -0.01287 -0.01288 1.19282 D18 -2.96930 -0.00003 0.00000 -0.01401 -0.01402 -2.98332 D19 -0.95336 -0.00003 0.00000 -0.01388 -0.01389 -0.96725 D20 -0.93610 0.00000 0.00000 -0.00812 -0.00812 -0.94422 D21 1.01191 0.00000 0.00000 -0.00912 -0.00913 1.00278 D22 -3.04301 -0.00001 0.00000 -0.00894 -0.00894 -3.05195 D23 -3.04824 0.00000 0.00000 -0.00666 -0.00664 -3.05488 D24 -1.10023 0.00001 0.00000 -0.00766 -0.00765 -1.10788 D25 1.12803 -0.00001 0.00000 -0.00747 -0.00746 1.12057 D26 1.18671 0.00000 0.00000 -0.00751 -0.00751 1.17921 D27 3.13472 0.00001 0.00000 -0.00851 -0.00851 3.12621 D28 -0.92020 -0.00001 0.00000 -0.00833 -0.00833 -0.92853 D29 -0.01705 0.00002 0.00000 0.01952 0.01952 0.00247 D30 2.07275 0.00002 0.00000 0.02111 0.02110 2.09385 D31 -2.17917 0.00002 0.00000 0.02066 0.02067 -2.15850 D32 -2.10974 0.00003 0.00000 0.02139 0.02139 -2.08834 D33 -0.01994 0.00003 0.00000 0.02297 0.02297 0.00303 D34 2.01133 0.00003 0.00000 0.02253 0.02254 2.03387 D35 2.14317 0.00002 0.00000 0.02047 0.02046 2.16363 D36 -2.05022 0.00002 0.00000 0.02205 0.02204 -2.02817 D37 -0.01895 0.00002 0.00000 0.02161 0.02161 0.00266 D38 0.57502 -0.00002 0.00000 -0.01454 -0.01454 0.56048 D39 -2.95404 0.00000 0.00000 -0.01246 -0.01246 -2.96650 D40 -1.18350 -0.00001 0.00000 -0.01290 -0.01289 -1.19639 D41 -1.53123 -0.00002 0.00000 -0.01561 -0.01561 -1.54684 D42 1.22290 0.00000 0.00000 -0.01353 -0.01353 1.20937 D43 2.99343 -0.00001 0.00000 -0.01396 -0.01395 2.97948 D44 2.73558 -0.00003 0.00000 -0.01539 -0.01540 2.72018 D45 -0.79347 -0.00001 0.00000 -0.01331 -0.01332 -0.80679 D46 0.97706 -0.00001 0.00000 -0.01374 -0.01374 0.96332 D47 -0.58985 0.00001 0.00000 0.00222 0.00223 -0.58762 D48 2.72135 0.00001 0.00000 0.00192 0.00192 2.72327 D49 2.95354 0.00000 0.00000 0.00017 0.00018 2.95371 D50 -0.01845 -0.00001 0.00000 -0.00013 -0.00013 -0.01858 D51 1.14992 0.00000 0.00000 -0.00022 -0.00023 1.14969 D52 -1.82207 0.00000 0.00000 -0.00053 -0.00054 -1.82261 D53 1.11355 -0.00003 0.00000 -0.00771 -0.00772 1.10583 D54 3.05968 -0.00002 0.00000 -0.00651 -0.00653 3.05316 D55 -1.11524 -0.00002 0.00000 -0.00726 -0.00728 -1.12251 D56 -0.99609 -0.00001 0.00000 -0.00901 -0.00901 -1.00511 D57 0.95004 0.00000 0.00000 -0.00782 -0.00782 0.94222 D58 3.05831 0.00000 0.00000 -0.00857 -0.00857 3.04974 D59 -3.11959 -0.00002 0.00000 -0.00881 -0.00881 -3.12840 D60 -1.17346 -0.00001 0.00000 -0.00761 -0.00761 -1.18107 D61 0.93481 -0.00001 0.00000 -0.00836 -0.00836 0.92645 D62 -1.20135 0.00001 0.00000 -0.00177 -0.00179 -1.20314 D63 3.12732 -0.00001 0.00000 -0.00228 -0.00228 3.12505 D64 0.44697 -0.00001 0.00000 -0.00395 -0.00394 0.44302 D65 1.95067 0.00001 0.00000 -0.00185 -0.00187 1.94880 D66 -0.00384 -0.00001 0.00000 -0.00236 -0.00236 -0.00620 D67 -2.68420 -0.00001 0.00000 -0.00402 -0.00402 -2.68822 D68 0.00813 0.00001 0.00000 0.00190 0.00190 0.01003 D69 -3.12521 0.00001 0.00000 0.00184 0.00184 -3.12337 D70 -0.00926 0.00001 0.00000 0.01059 0.01059 0.00133 D71 -1.86844 0.00001 0.00000 0.00642 0.00642 -1.86202 D72 1.76528 0.00000 0.00000 0.00810 0.00810 1.77337 D73 1.85741 0.00000 0.00000 0.00598 0.00599 1.86340 D74 -0.00177 0.00000 0.00000 0.00182 0.00182 0.00004 D75 -2.65124 -0.00001 0.00000 0.00350 0.00349 -2.64774 D76 -1.77941 0.00001 0.00000 0.00831 0.00832 -1.77109 D77 2.64459 0.00001 0.00000 0.00415 0.00415 2.64875 D78 -0.00487 0.00000 0.00000 0.00583 0.00583 0.00096 D79 1.20285 0.00000 0.00000 0.00071 0.00072 1.20357 D80 -1.94846 0.00000 0.00000 -0.00030 -0.00029 -1.94874 D81 -3.12504 0.00000 0.00000 0.00029 0.00029 -3.12475 D82 0.00684 0.00000 0.00000 -0.00072 -0.00072 0.00612 D83 -0.44258 0.00001 0.00000 -0.00089 -0.00089 -0.44347 D84 2.68930 0.00001 0.00000 -0.00190 -0.00190 2.68740 D85 -0.00924 -0.00001 0.00000 -0.00077 -0.00076 -0.01001 D86 3.12466 -0.00001 0.00000 -0.00157 -0.00156 3.12310 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.040066 0.001800 NO RMS Displacement 0.008830 0.001200 NO Predicted change in Energy=-5.638163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908702 -0.701195 -1.422999 2 6 0 -1.328315 -1.357745 -0.268075 3 6 0 -2.399661 -0.760908 0.578418 4 6 0 -2.398957 0.762045 0.577268 5 6 0 -1.328807 1.356658 -0.273046 6 6 0 -0.909306 0.696038 -1.425699 7 1 0 -0.438359 -1.258436 -2.247433 8 1 0 -1.174158 -2.444383 -0.165312 9 1 0 -3.387302 -1.128934 0.182046 10 1 0 -3.387531 1.130398 0.183308 11 1 0 -1.175882 2.444004 -0.174978 12 1 0 -0.439944 1.250521 -2.252563 13 1 0 -2.313283 1.145617 1.628686 14 1 0 -2.317158 -1.143184 1.630404 15 6 0 1.457364 -1.139589 0.182223 16 6 0 0.294105 -0.701364 1.002130 17 6 0 0.294708 0.706994 0.998420 18 6 0 1.458371 1.139862 0.176120 19 1 0 -0.100627 -1.343673 1.793314 20 1 0 -0.098726 1.353793 1.786606 21 8 0 1.929654 -2.220744 -0.131007 22 8 0 1.931703 2.218955 -0.142598 23 8 0 2.129982 -0.001429 -0.305213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393191 0.000000 3 C 2.496436 1.490150 0.000000 4 C 2.891885 2.520792 1.522954 0.000000 5 C 2.394501 2.714407 2.521072 1.490577 0.000000 6 C 1.397236 2.394512 2.891424 2.497057 1.393201 7 H 1.100651 2.172497 3.475583 3.988135 3.395558 8 H 2.165860 1.102319 2.211127 3.511800 3.805711 9 H 2.983720 2.119998 1.126051 2.169984 3.259245 10 H 3.475564 3.261131 2.170032 1.126130 2.120802 11 H 3.394292 3.805943 3.512363 2.211508 1.102418 12 H 2.171890 3.395651 3.987579 3.476246 2.172517 13 H 3.833581 3.291609 2.178385 1.122474 2.151817 14 H 3.391514 2.151295 1.122326 2.178459 3.293807 15 C 2.892611 2.830260 3.895769 4.317810 3.768457 16 C 2.707027 2.162523 2.727535 3.094294 2.914681 17 C 3.048682 2.915710 3.096895 2.726945 2.162057 18 C 3.398486 3.768417 4.319627 3.896491 2.831450 19 H 3.377933 2.399322 2.664797 3.345913 3.615253 20 H 3.896229 3.617464 3.350519 2.665281 2.399015 21 O 3.469084 3.373118 4.623568 5.304296 4.841027 22 O 4.270199 4.841100 5.306614 4.625517 3.375129 23 O 3.312509 3.714942 4.677101 4.676853 3.715999 6 7 8 9 10 6 C 0.000000 7 H 2.171867 0.000000 8 H 3.394256 2.506612 0.000000 9 H 3.472151 3.823010 2.597898 0.000000 10 H 2.986499 4.506956 4.218960 2.259333 0.000000 11 H 2.165814 4.306631 4.888397 4.217076 2.597176 12 H 1.100661 2.508963 4.306740 4.502893 3.825725 13 H 3.391540 4.931441 4.171827 2.901701 1.800932 14 H 3.834652 4.310544 2.494828 1.800875 2.899820 15 C 3.399422 3.084010 2.957732 4.844679 5.350314 16 C 3.048817 3.377350 2.560631 3.795802 4.192883 17 C 2.706682 3.864695 3.666472 4.194556 3.795071 18 C 2.892870 3.901669 4.460224 5.350516 4.845916 19 H 3.895694 4.055733 2.490030 3.666679 4.417792 20 H 3.377660 4.817942 4.403712 4.421909 3.665612 21 O 4.271246 3.318552 3.112048 5.436918 6.292965 22 O 3.469431 4.705292 5.603000 6.293296 5.439248 23 O 3.313490 3.456683 4.111561 5.652355 5.653551 11 12 13 14 15 11 H 0.000000 12 H 2.506465 0.000000 13 H 2.496536 4.310974 0.000000 14 H 4.174905 4.932665 2.288805 0.000000 15 C 4.461358 3.903919 4.640281 4.042804 0.000000 16 C 3.666031 3.865451 3.256130 2.721879 1.489115 17 C 2.560606 3.376985 2.718684 3.262577 2.329768 18 C 2.960295 3.084533 4.041702 4.645628 2.279459 19 H 4.401913 4.818101 3.334593 2.231535 2.250468 20 H 2.489304 4.054871 2.229919 3.343761 3.348495 21 O 5.604120 4.708044 5.694860 4.722195 1.220683 22 O 3.115892 3.318813 4.723284 5.700907 3.407392 23 O 4.114103 3.458911 4.979788 4.982697 1.409048 16 17 18 19 20 16 C 0.000000 17 C 1.408362 0.000000 18 C 2.329790 1.489182 0.000000 19 H 1.092861 2.234587 3.348691 0.000000 20 H 2.234589 1.092875 2.250329 2.697475 0.000000 21 O 2.503506 3.538404 3.407360 2.931606 4.535293 22 O 3.538417 2.503538 1.220683 4.535464 2.931378 23 O 2.359979 2.359990 1.409002 3.343808 3.343572 21 22 23 21 O 0.000000 22 O 4.439714 0.000000 23 O 2.235137 2.235143 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 -0.846595 0.697352 1.436772 2 6 0 -1.303621 1.356562 0.297672 3 6 0 -2.401734 0.761439 -0.515054 4 6 0 -2.400639 -0.761512 -0.517623 5 6 0 -1.303320 -1.357845 0.296069 6 6 0 -0.846786 -0.699884 1.436101 7 1 0 -0.349873 1.252744 2.246859 8 1 0 -1.153132 2.443493 0.192596 9 1 0 -3.376078 1.128199 -0.085947 10 1 0 -3.375822 -1.131123 -0.092684 11 1 0 -1.153405 -2.444904 0.190451 12 1 0 -0.350708 -1.256218 2.245949 13 1 0 -2.349044 -1.142514 -1.572195 14 1 0 -2.353505 1.146283 -1.568232 15 6 0 1.466029 1.140361 -0.243320 16 6 0 0.276875 0.703758 -1.026106 17 6 0 0.277926 -0.704604 -1.025835 18 6 0 1.467762 -1.139097 -0.242784 19 1 0 -0.143475 1.347855 -1.802502 20 1 0 -0.140730 -1.349619 -1.802404 21 8 0 1.947984 2.220902 0.057040 22 8 0 1.951440 -2.218810 0.057786 23 8 0 2.154375 0.001236 0.219268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575535 0.8581375 0.6509754 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6193031059 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001371 0.000038 -0.000623 Ang= -0.17 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) = -0.515042252130E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013780 -0.000018969 0.000067879 2 6 0.000270728 -0.000007510 -0.000234206 3 6 -0.000150019 0.000103247 0.000090548 4 6 -0.000014539 0.000040773 -0.000003452 5 6 0.000042074 -0.000020243 -0.000064518 6 6 -0.000050966 0.000009563 0.000102089 7 1 -0.000005312 0.000009633 0.000021106 8 1 0.000011884 -0.000041120 -0.000030608 9 1 -0.000075996 0.000000794 0.000001998 10 1 0.000021059 -0.000013855 -0.000007090 11 1 -0.000006010 -0.000035656 -0.000008965 12 1 -0.000004176 -0.000013074 0.000032780 13 1 -0.000017080 -0.000000786 -0.000017228 14 1 -0.000027210 0.000004630 0.000088477 15 6 0.000134417 -0.000113439 -0.000085911 16 6 -0.000043620 -0.000167050 -0.000023314 17 6 -0.000051341 0.000159058 -0.000014784 18 6 0.000128426 0.000118457 -0.000066981 19 1 -0.000003246 -0.000034863 0.000044709 20 1 -0.000013305 0.000037993 0.000045420 21 8 -0.000088861 0.000261842 0.000040498 22 8 -0.000099501 -0.000272358 0.000033788 23 8 0.000056376 -0.000007069 -0.000012233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272358 RMS 0.000087073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314267 RMS 0.000051059 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07337 0.00127 0.00341 0.00810 0.00846 Eigenvalues --- 0.01160 0.01345 0.01819 0.01979 0.02363 Eigenvalues --- 0.02590 0.02746 0.03148 0.03465 0.03629 Eigenvalues --- 0.03807 0.03909 0.04764 0.05088 0.05278 Eigenvalues --- 0.05857 0.06774 0.06998 0.07358 0.07596 Eigenvalues --- 0.08183 0.08775 0.09054 0.09508 0.10669 Eigenvalues --- 0.11224 0.12467 0.13030 0.15092 0.15181 Eigenvalues --- 0.15766 0.20635 0.22844 0.24954 0.25211 Eigenvalues --- 0.28825 0.30929 0.31264 0.31489 0.31634 Eigenvalues --- 0.31680 0.32076 0.33377 0.33529 0.33824 Eigenvalues --- 0.33852 0.33883 0.33980 0.35522 0.37609 Eigenvalues --- 0.40937 0.43434 0.47139 0.54164 0.56610 Eigenvalues --- 0.65230 0.94962 1.03981 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D67 1 -0.57773 -0.56186 0.14918 -0.14645 0.12265 D75 R13 D47 D83 D38 1 0.12110 0.12034 -0.11812 -0.11738 0.11712 RFO step: Lambda0=1.016004709D-08 Lambda=-1.25389598D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126772 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 -0.00012 0.00000 -0.00033 -0.00033 2.63241 R2 2.64039 -0.00003 0.00000 0.00003 0.00003 2.64042 R3 2.07993 -0.00002 0.00000 -0.00005 -0.00005 2.07987 R4 2.81598 0.00031 0.00000 0.00085 0.00085 2.81683 R5 2.08308 0.00004 0.00000 0.00011 0.00011 2.08319 R6 4.08658 -0.00001 0.00000 -0.00037 -0.00037 4.08621 R7 2.87797 0.00001 0.00000 0.00000 0.00000 2.87797 R8 2.12793 0.00007 0.00000 0.00015 0.00015 2.12808 R9 2.12089 0.00008 0.00000 0.00023 0.00023 2.12112 R10 2.81678 0.00001 0.00000 -0.00009 -0.00009 2.81670 R11 2.12808 -0.00002 0.00000 -0.00004 -0.00004 2.12804 R12 2.12117 -0.00002 0.00000 -0.00008 -0.00008 2.12109 R13 2.63277 -0.00012 0.00000 -0.00036 -0.00036 2.63240 R14 2.08327 -0.00004 0.00000 -0.00010 -0.00010 2.08316 R15 4.08570 -0.00001 0.00000 0.00083 0.00083 4.08653 R16 2.07995 -0.00003 0.00000 -0.00007 -0.00007 2.07988 R17 2.81402 0.00006 0.00000 0.00031 0.00031 2.81433 R18 2.30676 -0.00028 0.00000 -0.00026 -0.00026 2.30650 R19 2.66271 -0.00006 0.00000 -0.00018 -0.00018 2.66254 R20 2.66142 0.00011 0.00000 0.00026 0.00026 2.66168 R21 2.06521 0.00005 0.00000 0.00017 0.00017 2.06537 R22 2.81415 0.00005 0.00000 0.00013 0.00013 2.81428 R23 2.06523 0.00006 0.00000 0.00012 0.00012 2.06536 R24 2.30676 -0.00029 0.00000 -0.00026 -0.00026 2.30649 R25 2.66263 -0.00005 0.00000 -0.00009 -0.00009 2.66254 A1 2.06318 0.00001 0.00000 0.00007 0.00007 2.06325 A2 2.10721 -0.00001 0.00000 -0.00003 -0.00003 2.10718 A3 2.10020 0.00000 0.00000 -0.00008 -0.00008 2.10012 A4 2.09289 -0.00003 0.00000 0.00011 0.00011 2.09300 A5 2.09406 0.00000 0.00000 -0.00014 -0.00014 2.09393 A6 1.68899 -0.00002 0.00000 -0.00037 -0.00037 1.68862 A7 2.02908 0.00003 0.00000 -0.00003 -0.00003 2.02905 A8 1.65505 0.00003 0.00000 0.00021 0.00021 1.65527 A9 1.71078 -0.00001 0.00000 0.00032 0.00032 1.71111 A10 1.98205 -0.00007 0.00000 -0.00008 -0.00008 1.98197 A11 1.87520 0.00004 0.00000 0.00026 0.00026 1.87546 A12 1.92110 0.00006 0.00000 0.00025 0.00026 1.92136 A13 1.90389 -0.00001 0.00000 -0.00013 -0.00013 1.90376 A14 1.91908 0.00000 0.00000 -0.00019 -0.00019 1.91889 A15 1.85781 -0.00002 0.00000 -0.00011 -0.00011 1.85770 A16 1.98196 0.00002 0.00000 0.00002 0.00002 1.98198 A17 1.90388 -0.00001 0.00000 -0.00008 -0.00008 1.90380 A18 1.91883 0.00000 0.00000 0.00005 0.00005 1.91887 A19 1.87570 -0.00001 0.00000 -0.00018 -0.00018 1.87552 A20 1.92115 0.00000 0.00000 0.00015 0.00015 1.92131 A21 1.85763 0.00000 0.00000 0.00003 0.00003 1.85766 A22 2.09323 0.00000 0.00000 -0.00012 -0.00012 2.09310 A23 2.02896 -0.00001 0.00000 0.00010 0.00010 2.02907 A24 1.65466 0.00006 0.00000 0.00032 0.00032 1.65498 A25 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A26 1.68903 -0.00004 0.00000 -0.00030 -0.00030 1.68873 A27 1.71115 0.00000 0.00000 0.00006 0.00006 1.71121 A28 2.06315 0.00006 0.00000 0.00013 0.00013 2.06329 A29 2.10022 -0.00003 0.00000 -0.00012 -0.00012 2.10010 A30 2.10722 -0.00003 0.00000 -0.00006 -0.00006 2.10716 A31 2.35206 0.00001 0.00000 -0.00003 -0.00003 2.35203 A32 1.90251 0.00007 0.00000 0.00028 0.00028 1.90279 A33 2.02858 -0.00008 0.00000 -0.00026 -0.00026 2.02833 A34 1.74502 0.00002 0.00000 0.00077 0.00077 1.74579 A35 1.87790 -0.00002 0.00000 -0.00026 -0.00026 1.87764 A36 1.54665 0.00001 0.00000 0.00000 0.00000 1.54665 A37 1.86764 -0.00004 0.00000 -0.00021 -0.00021 1.86742 A38 2.10343 0.00002 0.00000 -0.00018 -0.00018 2.10325 A39 2.20160 0.00002 0.00000 0.00016 0.00016 2.20176 A40 1.87728 -0.00001 0.00000 0.00020 0.00020 1.87748 A41 1.74640 0.00003 0.00000 -0.00067 -0.00067 1.74573 A42 1.54676 -0.00001 0.00000 -0.00013 -0.00013 1.54663 A43 1.86760 -0.00006 0.00000 -0.00014 -0.00014 1.86746 A44 2.20158 0.00003 0.00000 0.00018 0.00018 2.20176 A45 2.10309 0.00003 0.00000 0.00025 0.00025 2.10334 A46 2.35200 0.00001 0.00000 0.00004 0.00004 2.35204 A47 1.90250 0.00008 0.00000 0.00029 0.00029 1.90279 A48 2.02865 -0.00008 0.00000 -0.00033 -0.00033 2.02832 A49 1.88448 -0.00004 0.00000 -0.00022 -0.00022 1.88427 D1 0.58811 0.00000 0.00000 -0.00032 -0.00032 0.58779 D2 -2.95317 0.00000 0.00000 -0.00049 -0.00049 -2.95366 D3 -1.14955 -0.00002 0.00000 -0.00037 -0.00037 -1.14992 D4 -2.72279 0.00000 0.00000 -0.00059 -0.00059 -2.72338 D5 0.01912 0.00000 0.00000 -0.00076 -0.00076 0.01836 D6 1.82273 -0.00002 0.00000 -0.00064 -0.00064 1.82209 D7 0.00060 -0.00001 0.00000 -0.00054 -0.00054 0.00006 D8 2.97360 -0.00001 0.00000 -0.00083 -0.00083 2.97277 D9 -2.97239 0.00000 0.00000 -0.00027 -0.00027 -2.97267 D10 0.00060 -0.00001 0.00000 -0.00056 -0.00056 0.00004 D11 -0.56417 0.00001 0.00000 0.00173 0.00173 -0.56243 D12 1.54288 -0.00001 0.00000 0.00170 0.00170 1.54457 D13 -2.72423 0.00002 0.00000 0.00184 0.00184 -2.72239 D14 2.96273 0.00002 0.00000 0.00192 0.00192 2.96465 D15 -1.21341 0.00000 0.00000 0.00188 0.00188 -1.21153 D16 0.80266 0.00003 0.00000 0.00203 0.00203 0.80469 D17 1.19282 0.00000 0.00000 0.00145 0.00145 1.19427 D18 -2.98332 -0.00002 0.00000 0.00142 0.00141 -2.98191 D19 -0.96725 0.00001 0.00000 0.00156 0.00156 -0.96569 D20 -0.94422 0.00003 0.00000 0.00147 0.00147 -0.94274 D21 1.00278 -0.00002 0.00000 0.00147 0.00147 1.00425 D22 -3.05195 0.00000 0.00000 0.00159 0.00159 -3.05036 D23 -3.05488 0.00005 0.00000 0.00138 0.00138 -3.05349 D24 -1.10788 0.00001 0.00000 0.00138 0.00138 -1.10650 D25 1.12057 0.00003 0.00000 0.00150 0.00150 1.12208 D26 1.17921 0.00002 0.00000 0.00132 0.00132 1.18052 D27 3.12621 -0.00003 0.00000 0.00131 0.00131 3.12752 D28 -0.92853 -0.00001 0.00000 0.00144 0.00144 -0.92709 D29 0.00247 0.00000 0.00000 -0.00213 -0.00213 0.00034 D30 2.09385 -0.00001 0.00000 -0.00240 -0.00240 2.09145 D31 -2.15850 -0.00001 0.00000 -0.00238 -0.00238 -2.16089 D32 -2.08834 0.00000 0.00000 -0.00232 -0.00232 -2.09066 D33 0.00303 -0.00001 0.00000 -0.00258 -0.00258 0.00045 D34 2.03387 -0.00002 0.00000 -0.00257 -0.00257 2.03130 D35 2.16363 0.00002 0.00000 -0.00200 -0.00200 2.16164 D36 -2.02817 0.00001 0.00000 -0.00226 -0.00226 -2.03044 D37 0.00266 0.00001 0.00000 -0.00225 -0.00225 0.00041 D38 0.56048 -0.00001 0.00000 0.00145 0.00145 0.56193 D39 -2.96650 -0.00002 0.00000 0.00138 0.00138 -2.96512 D40 -1.19639 0.00001 0.00000 0.00163 0.00163 -1.19476 D41 -1.54684 0.00000 0.00000 0.00166 0.00166 -1.54518 D42 1.20937 -0.00001 0.00000 0.00159 0.00159 1.21096 D43 2.97948 0.00002 0.00000 0.00184 0.00184 2.98132 D44 2.72018 0.00001 0.00000 0.00165 0.00165 2.72183 D45 -0.80679 -0.00001 0.00000 0.00157 0.00157 -0.80521 D46 0.96332 0.00002 0.00000 0.00183 0.00183 0.96515 D47 -0.58762 -0.00002 0.00000 -0.00011 -0.00011 -0.58772 D48 2.72327 -0.00002 0.00000 0.00019 0.00019 2.72346 D49 2.95371 -0.00001 0.00000 -0.00006 -0.00006 2.95365 D50 -0.01858 -0.00001 0.00000 0.00024 0.00024 -0.01835 D51 1.14969 0.00002 0.00000 0.00006 0.00006 1.14975 D52 -1.82261 0.00002 0.00000 0.00035 0.00035 -1.82225 D53 1.10583 0.00003 0.00000 0.00125 0.00125 1.10708 D54 3.05316 -0.00003 0.00000 0.00089 0.00089 3.05404 D55 -1.12251 0.00000 0.00000 0.00107 0.00107 -1.12144 D56 -1.00511 0.00002 0.00000 0.00137 0.00137 -1.00374 D57 0.94222 -0.00003 0.00000 0.00101 0.00101 0.94323 D58 3.04974 -0.00001 0.00000 0.00119 0.00119 3.05093 D59 -3.12840 0.00003 0.00000 0.00143 0.00143 -3.12696 D60 -1.18107 -0.00003 0.00000 0.00107 0.00107 -1.18000 D61 0.92645 0.00000 0.00000 0.00125 0.00125 0.92770 D62 -1.20314 -0.00001 0.00000 0.00065 0.00065 -1.20249 D63 3.12505 0.00001 0.00000 0.00069 0.00069 3.12574 D64 0.44302 0.00001 0.00000 0.00108 0.00108 0.44410 D65 1.94880 -0.00002 0.00000 0.00051 0.00051 1.94931 D66 -0.00620 0.00000 0.00000 0.00055 0.00055 -0.00565 D67 -2.68822 0.00001 0.00000 0.00093 0.00093 -2.68729 D68 0.01003 -0.00001 0.00000 -0.00068 -0.00068 0.00935 D69 -3.12337 -0.00001 0.00000 -0.00079 -0.00079 -3.12416 D70 0.00133 0.00001 0.00000 -0.00160 -0.00160 -0.00027 D71 -1.86202 0.00000 0.00000 -0.00087 -0.00087 -1.86289 D72 1.77337 0.00001 0.00000 -0.00153 -0.00153 1.77185 D73 1.86340 0.00001 0.00000 -0.00093 -0.00093 1.86246 D74 0.00004 0.00000 0.00000 -0.00020 -0.00020 -0.00016 D75 -2.64774 0.00001 0.00000 -0.00086 -0.00086 -2.64860 D76 -1.77109 0.00000 0.00000 -0.00147 -0.00147 -1.77256 D77 2.64875 0.00000 0.00000 -0.00074 -0.00074 2.64801 D78 0.00096 0.00000 0.00000 -0.00140 -0.00140 -0.00044 D79 1.20357 0.00000 0.00000 -0.00062 -0.00062 1.20295 D80 -1.94874 0.00001 0.00000 -0.00011 -0.00011 -1.94886 D81 -3.12475 -0.00002 0.00000 -0.00071 -0.00071 -3.12546 D82 0.00612 -0.00001 0.00000 -0.00021 -0.00021 0.00591 D83 -0.44347 -0.00001 0.00000 -0.00012 -0.00012 -0.44359 D84 2.68740 -0.00001 0.00000 0.00039 0.00039 2.68779 D85 -0.01001 0.00001 0.00000 0.00055 0.00055 -0.00945 D86 3.12310 0.00002 0.00000 0.00095 0.00095 3.12406 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005541 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-6.219401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908827 -0.701581 -1.422495 2 6 0 -1.328674 -1.357835 -0.267702 3 6 0 -2.399802 -0.760264 0.579342 4 6 0 -2.399549 0.762690 0.576433 5 6 0 -1.328566 1.356652 -0.273205 6 6 0 -0.908812 0.695669 -1.425325 7 1 0 -0.438493 -1.259017 -2.246764 8 1 0 -1.175316 -2.444675 -0.165230 9 1 0 -3.387878 -1.128922 0.184410 10 1 0 -3.387646 1.130199 0.180556 11 1 0 -1.175121 2.443882 -0.175276 12 1 0 -0.438497 1.249734 -2.251875 13 1 0 -2.315564 1.147535 1.627476 14 1 0 -2.316376 -1.141145 1.631890 15 6 0 1.458061 -1.139166 0.180871 16 6 0 0.294600 -0.702389 1.001566 17 6 0 0.294583 0.706110 0.999025 18 6 0 1.458127 1.139996 0.176967 19 1 0 -0.099219 -1.345724 1.792492 20 1 0 -0.099596 1.352277 1.787449 21 8 0 1.930516 -2.219636 -0.133940 22 8 0 1.930715 2.219347 -0.141449 23 8 0 2.130504 -0.000436 -0.305197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393014 0.000000 3 C 2.496758 1.490601 0.000000 4 C 2.891721 2.521103 1.522956 0.000000 5 C 2.394446 2.714493 2.521055 1.490531 0.000000 6 C 1.397252 2.394421 2.891622 2.496762 1.393008 7 H 1.100622 2.172297 3.475969 3.987917 3.395422 8 H 2.165666 1.102379 2.211559 3.512263 3.805947 9 H 2.985039 2.120644 1.126132 2.169947 3.260101 10 H 3.474152 3.260463 2.169958 1.126108 2.120611 11 H 3.394172 3.805939 3.512242 2.211492 1.102363 12 H 2.171799 3.395405 3.987806 3.475956 2.172277 13 H 3.834117 3.292799 2.178389 1.122430 2.151856 14 H 3.391707 2.151967 1.122448 2.178416 3.293046 15 C 2.892131 2.831064 3.896852 4.319106 3.768366 16 C 2.706346 2.162329 2.727897 3.096067 2.915366 17 C 3.048532 2.915378 3.096142 2.727661 2.162496 18 C 3.398846 3.768706 4.319318 3.896613 2.831122 19 H 3.377355 2.399188 2.665930 3.348989 3.616800 20 H 3.895757 3.616488 3.348627 2.665325 2.399309 21 O 3.467958 3.373857 4.624953 5.305502 4.840542 22 O 4.270351 4.841052 5.305751 4.624758 3.374094 23 O 3.313230 3.716161 4.677972 4.677714 3.715895 6 7 8 9 10 6 C 0.000000 7 H 2.171810 0.000000 8 H 3.394204 2.506287 0.000000 9 H 3.473636 3.824448 2.597861 0.000000 10 H 2.985346 4.505301 4.218258 2.259124 0.000000 11 H 2.165593 4.306407 4.888567 4.217890 2.597623 12 H 1.100623 2.508756 4.306466 4.504702 3.824721 13 H 3.391567 4.931999 4.173479 2.900785 1.800899 14 H 3.834278 4.310951 2.496166 1.800962 2.900517 15 C 3.398319 3.082968 2.959530 4.845951 5.350785 16 C 3.048371 3.376227 2.560786 3.796092 4.194207 17 C 2.706611 3.864488 3.666543 4.194217 3.795861 18 C 2.892606 3.902166 4.461164 5.350870 4.845784 19 H 3.895776 4.054407 2.489649 3.667180 4.420666 20 H 3.377555 4.817528 4.403064 4.420281 3.666429 21 O 4.269480 3.316477 3.114132 5.438411 6.293104 22 O 3.468839 4.705796 5.603668 6.293212 5.438281 23 O 3.313109 3.457377 4.113678 5.653825 5.653696 11 12 13 14 15 11 H 0.000000 12 H 2.506166 0.000000 13 H 2.496205 4.310822 0.000000 14 H 4.173816 4.932177 2.288685 0.000000 15 C 4.460799 3.901542 4.643480 4.043741 0.000000 16 C 3.666614 3.864337 3.259898 2.721582 1.489281 17 C 2.561029 3.376579 2.720785 3.260365 2.329828 18 C 2.959424 3.083585 4.042867 4.644059 2.279165 19 H 4.403498 4.817512 3.340023 2.232360 2.250580 20 H 2.490110 4.054813 2.231149 3.339980 3.348832 21 O 5.603132 4.704721 5.698212 4.724128 1.220547 22 O 3.114126 3.317712 4.723215 5.698721 3.406890 23 O 4.113238 3.457202 4.982026 4.982798 1.408953 16 17 18 19 20 16 C 0.000000 17 C 1.408501 0.000000 18 C 2.329838 1.489252 0.000000 19 H 1.092949 2.234881 3.348739 0.000000 20 H 2.234872 1.092941 2.250603 2.698006 0.000000 21 O 2.503524 3.538343 3.406896 2.931670 4.535598 22 O 3.538347 2.503497 1.220543 4.535471 2.931658 23 O 2.360279 2.360256 1.408956 3.343915 3.344001 21 22 23 21 O 0.000000 22 O 4.438989 0.000000 23 O 2.234765 2.234763 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 -0.846337 0.699096 1.435854 2 6 0 -1.303743 1.357233 0.296503 3 6 0 -2.401946 0.760956 -0.516081 4 6 0 -2.401503 -0.762000 -0.515737 5 6 0 -1.303286 -1.357259 0.297447 6 6 0 -0.846143 -0.698156 1.436339 7 1 0 -0.349349 1.255206 2.245245 8 1 0 -1.153884 2.444261 0.190896 9 1 0 -3.376609 1.128837 -0.088450 10 1 0 -3.376111 -1.130288 -0.088394 11 1 0 -1.153057 -2.444306 0.192732 12 1 0 -0.349030 -1.253550 2.246146 13 1 0 -2.351891 -1.145075 -1.569607 14 1 0 -2.352989 1.143609 -1.570154 15 6 0 1.466856 1.139642 -0.243277 16 6 0 0.277220 0.704103 -1.026239 17 6 0 0.277374 -0.704397 -1.026061 18 6 0 1.467191 -1.139524 -0.243199 19 1 0 -0.142279 1.348716 -1.802791 20 1 0 -0.142322 -1.349290 -1.802263 21 8 0 1.949280 2.219638 0.057736 22 8 0 1.950000 -2.219351 0.057790 23 8 0 2.154897 0.000178 0.218644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578219 0.8580442 0.6509385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6195614954 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 -0.000068 0.000156 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) = -0.515047680187E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006830 0.000012565 -0.000013815 2 6 -0.000056844 -0.000014497 0.000047857 3 6 0.000024517 -0.000025809 -0.000019453 4 6 0.000001434 -0.000002165 0.000003334 5 6 -0.000024431 0.000024630 0.000011136 6 6 0.000011024 -0.000010215 -0.000016958 7 1 0.000002812 -0.000003280 -0.000005709 8 1 -0.000002488 0.000009685 0.000001696 9 1 0.000012590 -0.000000547 0.000002408 10 1 -0.000002505 0.000000671 -0.000006825 11 1 0.000003322 0.000003248 0.000010807 12 1 0.000002944 0.000002955 -0.000006146 13 1 -0.000001445 0.000003227 0.000001904 14 1 0.000006413 0.000002008 -0.000017053 15 6 -0.000025109 0.000022705 0.000020322 16 6 0.000035995 0.000023673 -0.000004652 17 6 0.000025477 -0.000031963 -0.000009595 18 6 -0.000032733 -0.000025151 0.000014155 19 1 0.000001506 0.000011076 -0.000011103 20 1 0.000013535 -0.000006597 -0.000006989 21 8 0.000009776 -0.000050278 -0.000008727 22 8 0.000012512 0.000057752 -0.000012955 23 8 -0.000025132 -0.000003694 0.000026360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057752 RMS 0.000019365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059295 RMS 0.000010887 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07317 -0.00001 0.00412 0.00813 0.00847 Eigenvalues --- 0.01119 0.01311 0.01834 0.01962 0.02361 Eigenvalues --- 0.02573 0.02725 0.03131 0.03431 0.03521 Eigenvalues --- 0.03790 0.03905 0.04734 0.05090 0.05271 Eigenvalues --- 0.05742 0.06758 0.06888 0.07356 0.07570 Eigenvalues --- 0.08174 0.08776 0.09050 0.09511 0.10615 Eigenvalues --- 0.11159 0.12444 0.13029 0.15086 0.15179 Eigenvalues --- 0.15765 0.20635 0.22884 0.24952 0.25238 Eigenvalues --- 0.28895 0.30949 0.31267 0.31509 0.31644 Eigenvalues --- 0.31690 0.32177 0.33376 0.33537 0.33832 Eigenvalues --- 0.33854 0.33887 0.33994 0.35859 0.37666 Eigenvalues --- 0.41114 0.43434 0.47161 0.54200 0.56674 Eigenvalues --- 0.65297 0.94964 1.04172 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D67 1 0.57522 0.56404 -0.14953 0.14438 -0.12328 D75 R13 D83 R2 D47 1 -0.12142 -0.12040 0.11965 0.11823 0.11781 RFO step: Lambda0=2.485055849D-09 Lambda=-1.32415918D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.13818857 RMS(Int)= 0.06404273 Iteration 2 RMS(Cart)= 0.05701240 RMS(Int)= 0.00721019 Iteration 3 RMS(Cart)= 0.00521391 RMS(Int)= 0.00429473 Iteration 4 RMS(Cart)= 0.00004142 RMS(Int)= 0.00429452 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00429452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00003 0.00000 0.01450 0.01592 2.64834 R2 2.64042 0.00000 0.00000 0.00040 0.00320 2.64363 R3 2.07987 0.00001 0.00000 0.00311 0.00311 2.08299 R4 2.81683 -0.00005 0.00000 -0.01882 -0.01793 2.79890 R5 2.08319 -0.00001 0.00000 -0.00207 -0.00207 2.08112 R6 4.08621 0.00001 0.00000 -0.05510 -0.05585 4.03036 R7 2.87797 0.00001 0.00000 -0.00204 -0.00176 2.87621 R8 2.12808 -0.00001 0.00000 -0.00884 -0.00884 2.11924 R9 2.12112 -0.00002 0.00000 -0.00390 -0.00390 2.11722 R10 2.81670 0.00000 0.00000 -0.00360 -0.00400 2.81269 R11 2.12804 0.00000 0.00000 0.00558 0.00558 2.13361 R12 2.12109 0.00000 0.00000 -0.00325 -0.00325 2.11784 R13 2.63240 0.00003 0.00000 0.01592 0.01715 2.64955 R14 2.08316 0.00000 0.00000 0.00086 0.00086 2.08402 R15 4.08653 0.00001 0.00000 0.01451 0.01336 4.09988 R16 2.07988 0.00001 0.00000 0.00222 0.00222 2.08210 R17 2.81433 -0.00003 0.00000 -0.00798 -0.00888 2.80545 R18 2.30650 0.00005 0.00000 0.00776 0.00776 2.31425 R19 2.66254 0.00000 0.00000 -0.00114 0.00096 2.66349 R20 2.66168 -0.00002 0.00000 -0.00301 -0.00904 2.65264 R21 2.06537 -0.00002 0.00000 -0.00306 -0.00306 2.06231 R22 2.81428 -0.00003 0.00000 -0.01882 -0.01952 2.79476 R23 2.06536 -0.00001 0.00000 -0.00706 -0.00706 2.05830 R24 2.30649 0.00006 0.00000 0.01036 0.01036 2.31685 R25 2.66254 0.00001 0.00000 0.00577 0.00799 2.67053 A1 2.06325 0.00000 0.00000 0.00486 -0.00078 2.06247 A2 2.10718 0.00000 0.00000 -0.00364 -0.00087 2.10631 A3 2.10012 0.00000 0.00000 -0.00346 -0.00074 2.09938 A4 2.09300 0.00000 0.00000 0.03564 0.02866 2.12166 A5 2.09393 0.00000 0.00000 -0.00688 -0.00502 2.08890 A6 1.68862 -0.00001 0.00000 -0.02270 -0.02134 1.66728 A7 2.02905 0.00000 0.00000 -0.02891 -0.02340 2.00565 A8 1.65527 0.00000 0.00000 -0.01740 -0.02138 1.63388 A9 1.71111 0.00000 0.00000 0.04159 0.04394 1.75505 A10 1.98197 0.00001 0.00000 0.01240 -0.00973 1.97224 A11 1.87546 -0.00001 0.00000 0.01447 0.02150 1.89695 A12 1.92136 -0.00001 0.00000 -0.02072 -0.01434 1.90702 A13 1.90376 0.00000 0.00000 0.00520 0.01238 1.91614 A14 1.91889 0.00000 0.00000 -0.00456 0.00110 1.91999 A15 1.85770 0.00000 0.00000 -0.00731 -0.01054 1.84716 A16 1.98198 0.00000 0.00000 -0.00612 -0.03031 1.95167 A17 1.90380 0.00000 0.00000 -0.00438 0.00107 1.90487 A18 1.91887 0.00000 0.00000 0.01059 0.01874 1.93761 A19 1.87552 0.00000 0.00000 -0.02341 -0.01727 1.85825 A20 1.92131 0.00000 0.00000 0.01401 0.02239 1.94370 A21 1.85766 0.00000 0.00000 0.00931 0.00581 1.86347 A22 2.09310 0.00000 0.00000 -0.04167 -0.04801 2.04509 A23 2.02907 0.00000 0.00000 0.01738 0.02314 2.05221 A24 1.65498 0.00000 0.00000 0.04150 0.03672 1.69170 A25 2.09384 0.00000 0.00000 0.01730 0.01854 2.11237 A26 1.68873 0.00000 0.00000 0.00162 0.00325 1.69199 A27 1.71121 0.00000 0.00000 -0.02550 -0.02369 1.68753 A28 2.06329 -0.00001 0.00000 -0.00906 -0.01481 2.04847 A29 2.10010 0.00000 0.00000 -0.00043 0.00236 2.10246 A30 2.10716 0.00000 0.00000 0.00838 0.01117 2.11833 A31 2.35203 0.00000 0.00000 -0.00461 -0.00353 2.34850 A32 1.90279 -0.00002 0.00000 -0.01144 -0.01401 1.88878 A33 2.02833 0.00002 0.00000 0.01582 0.01702 2.04535 A34 1.74579 -0.00001 0.00000 0.12669 0.13350 1.87929 A35 1.87764 0.00000 0.00000 -0.04067 -0.05309 1.82455 A36 1.54665 0.00000 0.00000 -0.01483 -0.00993 1.53672 A37 1.86742 0.00001 0.00000 0.00098 0.00336 1.87078 A38 2.10325 0.00000 0.00000 -0.03459 -0.03627 2.06698 A39 2.20176 -0.00001 0.00000 0.00225 0.00020 2.20196 A40 1.87748 0.00000 0.00000 0.04583 0.03576 1.91324 A41 1.74573 -0.00001 0.00000 -0.10412 -0.09815 1.64758 A42 1.54663 0.00000 0.00000 0.01149 0.01529 1.56192 A43 1.86746 0.00001 0.00000 0.01239 0.01420 1.88166 A44 2.20176 -0.00001 0.00000 -0.00864 -0.01048 2.19128 A45 2.10334 -0.00001 0.00000 0.01531 0.01504 2.11838 A46 2.35204 0.00000 0.00000 0.00256 0.00360 2.35564 A47 1.90279 -0.00003 0.00000 -0.01558 -0.01787 1.88492 A48 2.02832 0.00003 0.00000 0.01322 0.01420 2.04252 A49 1.88427 0.00002 0.00000 0.01366 0.01433 1.89860 D1 0.58779 0.00000 0.00000 -0.03742 -0.04024 0.54755 D2 -2.95366 0.00000 0.00000 -0.04436 -0.04490 -2.99856 D3 -1.14992 0.00000 0.00000 -0.01103 -0.00751 -1.15744 D4 -2.72338 0.00000 0.00000 -0.05266 -0.05552 -2.77890 D5 0.01836 0.00000 0.00000 -0.05959 -0.06019 -0.04183 D6 1.82209 0.00000 0.00000 -0.02627 -0.02280 1.79929 D7 0.00006 0.00000 0.00000 -0.08217 -0.08165 -0.08159 D8 2.97277 0.00000 0.00000 -0.08875 -0.08887 2.88390 D9 -2.97267 0.00000 0.00000 -0.06698 -0.06642 -3.03909 D10 0.00004 0.00000 0.00000 -0.07355 -0.07364 -0.07359 D11 -0.56243 0.00000 0.00000 0.28994 0.28943 -0.27300 D12 1.54457 0.00000 0.00000 0.31427 0.31395 1.85853 D13 -2.72239 0.00000 0.00000 0.30279 0.30567 -2.41673 D14 2.96465 0.00000 0.00000 0.29242 0.29051 -3.02803 D15 -1.21153 0.00000 0.00000 0.31675 0.31503 -0.89650 D16 0.80469 0.00000 0.00000 0.30527 0.30674 1.11144 D17 1.19427 0.00000 0.00000 0.25984 0.25621 1.45048 D18 -2.98191 0.00000 0.00000 0.28417 0.28073 -2.70118 D19 -0.96569 0.00000 0.00000 0.27269 0.27244 -0.69325 D20 -0.94274 -0.00001 0.00000 0.15850 0.15846 -0.78428 D21 1.00425 0.00001 0.00000 0.19876 0.19711 1.20136 D22 -3.05036 0.00000 0.00000 0.18680 0.18424 -2.86612 D23 -3.05349 -0.00001 0.00000 0.12924 0.13623 -2.91726 D24 -1.10650 0.00000 0.00000 0.16950 0.17488 -0.93162 D25 1.12208 0.00000 0.00000 0.15753 0.16201 1.28408 D26 1.18052 -0.00001 0.00000 0.15536 0.15771 1.33823 D27 3.12752 0.00001 0.00000 0.19562 0.19636 -2.95931 D28 -0.92709 0.00000 0.00000 0.18365 0.18348 -0.74361 D29 0.00034 0.00000 0.00000 -0.39300 -0.39086 -0.39052 D30 2.09145 0.00000 0.00000 -0.42974 -0.43064 1.66081 D31 -2.16089 0.00000 0.00000 -0.41505 -0.41213 -2.57301 D32 -2.09066 0.00000 0.00000 -0.42304 -0.42059 -2.51125 D33 0.00045 0.00000 0.00000 -0.45978 -0.46038 -0.45993 D34 2.03130 0.00000 0.00000 -0.44510 -0.44186 1.58944 D35 2.16164 0.00000 0.00000 -0.41465 -0.41566 1.74598 D36 -2.03044 0.00000 0.00000 -0.45139 -0.45545 -2.48588 D37 0.00041 0.00000 0.00000 -0.43671 -0.43693 -0.43652 D38 0.56193 0.00000 0.00000 0.29822 0.29512 0.85705 D39 -2.96512 0.00001 0.00000 0.28344 0.28285 -2.68227 D40 -1.19476 0.00001 0.00000 0.27944 0.28040 -0.91436 D41 -1.54518 0.00000 0.00000 0.32380 0.32312 -1.22206 D42 1.21096 0.00000 0.00000 0.30902 0.31085 1.52181 D43 2.98132 0.00000 0.00000 0.30502 0.30840 -2.99347 D44 2.72183 0.00000 0.00000 0.31842 0.31433 3.03616 D45 -0.80521 0.00000 0.00000 0.30364 0.30206 -0.50315 D46 0.96515 0.00000 0.00000 0.29965 0.29961 1.26476 D47 -0.58772 0.00000 0.00000 -0.04288 -0.04001 -0.62774 D48 2.72346 0.00000 0.00000 -0.03537 -0.03181 2.69165 D49 2.95365 0.00000 0.00000 -0.02690 -0.02760 2.92606 D50 -0.01835 0.00000 0.00000 -0.01939 -0.01939 -0.03774 D51 1.14975 0.00000 0.00000 -0.00221 -0.00625 1.14350 D52 -1.82225 0.00000 0.00000 0.00529 0.00196 -1.82030 D53 1.10708 -0.00001 0.00000 0.15196 0.14532 1.25240 D54 3.05404 0.00000 0.00000 0.13725 0.13006 -3.09908 D55 -1.12144 0.00000 0.00000 0.14701 0.14177 -0.97968 D56 -1.00374 -0.00001 0.00000 0.18640 0.18666 -0.81707 D57 0.94323 0.00001 0.00000 0.17170 0.17140 1.11463 D58 3.05093 0.00000 0.00000 0.18146 0.18311 -3.04915 D59 -3.12696 -0.00001 0.00000 0.17389 0.17206 -2.95491 D60 -1.18000 0.00000 0.00000 0.15918 0.15680 -1.02320 D61 0.92770 0.00000 0.00000 0.16894 0.16850 1.09620 D62 -1.20249 0.00000 0.00000 -0.01819 -0.02300 -1.22548 D63 3.12574 0.00000 0.00000 -0.02491 -0.02254 3.10320 D64 0.44410 0.00000 0.00000 0.03317 0.03345 0.47755 D65 1.94931 0.00000 0.00000 0.01109 0.00510 1.95441 D66 -0.00565 0.00000 0.00000 0.00437 0.00555 -0.00010 D67 -2.68729 0.00000 0.00000 0.06245 0.06155 -2.62574 D68 0.00935 0.00000 0.00000 -0.00211 -0.00411 0.00524 D69 -3.12416 0.00000 0.00000 0.02116 0.01849 -3.10567 D70 -0.00027 0.00000 0.00000 -0.22431 -0.22399 -0.22427 D71 -1.86289 0.00000 0.00000 -0.13110 -0.13360 -1.99649 D72 1.77185 0.00000 0.00000 -0.17603 -0.17968 1.59216 D73 1.86246 0.00000 0.00000 -0.09785 -0.09507 1.76739 D74 -0.00016 0.00000 0.00000 -0.00465 -0.00467 -0.00483 D75 -2.64860 0.00000 0.00000 -0.04957 -0.05076 -2.69936 D76 -1.77256 0.00000 0.00000 -0.17275 -0.16899 -1.94155 D77 2.64801 0.00000 0.00000 -0.07955 -0.07859 2.56942 D78 -0.00044 0.00000 0.00000 -0.12447 -0.12468 -0.12512 D79 1.20295 0.00000 0.00000 -0.03411 -0.02842 1.17453 D80 -1.94886 -0.00001 0.00000 -0.00870 -0.00193 -1.95079 D81 -3.12546 0.00000 0.00000 -0.02194 -0.02427 3.13345 D82 0.00591 0.00000 0.00000 0.00347 0.00222 0.00813 D83 -0.44359 0.00000 0.00000 0.01185 0.01084 -0.43275 D84 2.68779 0.00000 0.00000 0.03726 0.03733 2.72511 D85 -0.00945 0.00000 0.00000 -0.00078 0.00126 -0.00820 D86 3.12406 0.00000 0.00000 0.01930 0.02226 -3.13687 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.827517 0.001800 NO RMS Displacement 0.180208 0.001200 NO Predicted change in Energy= 4.503715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979156 -0.729624 -1.415824 2 6 0 -1.403927 -1.342165 -0.229065 3 6 0 -2.330006 -0.662407 0.705818 4 6 0 -2.445543 0.832883 0.446348 5 6 0 -1.261760 1.360546 -0.285500 6 6 0 -0.854873 0.663696 -1.432096 7 1 0 -0.585627 -1.332606 -2.250418 8 1 0 -1.381262 -2.439883 -0.143482 9 1 0 -3.340575 -1.141406 0.622313 10 1 0 -3.341638 1.026099 -0.212788 11 1 0 -1.009029 2.425128 -0.147659 12 1 0 -0.303021 1.165838 -2.242822 13 1 0 -2.619107 1.394199 1.400704 14 1 0 -1.991745 -0.843803 1.758405 15 6 0 1.518192 -1.106304 0.055526 16 6 0 0.330069 -0.826284 0.900473 17 6 0 0.249151 0.566676 1.053876 18 6 0 1.381367 1.169397 0.317654 19 1 0 0.027688 -1.573786 1.635867 20 1 0 -0.228004 1.085711 1.884112 21 8 0 2.061715 -2.125142 -0.352300 22 8 0 1.774836 2.313417 0.118810 23 8 0 2.121424 0.123124 -0.277931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401440 0.000000 3 C 2.516084 1.481114 0.000000 4 C 2.838909 2.504392 1.522026 0.000000 5 C 2.392971 2.707036 2.493231 1.488413 0.000000 6 C 1.398947 2.402545 2.916375 2.467267 1.402084 7 H 1.102269 2.180728 3.497335 3.926980 3.401635 8 H 2.169223 1.101282 2.186515 3.491646 3.804959 9 H 3.146406 2.125030 1.121456 2.174824 3.377182 10 H 3.179809 3.060011 2.172162 1.129060 2.107850 11 H 3.400235 3.788808 3.465007 2.225233 1.102818 12 H 2.175744 3.399602 4.018162 3.454403 2.188196 13 H 3.890102 3.408885 2.189994 1.120712 2.164903 14 H 3.333783 2.131650 1.120386 2.176856 3.093474 15 C 2.922928 2.945404 3.927920 4.429942 3.732263 16 C 2.662451 2.132776 2.672217 3.265439 2.953418 17 C 3.047713 2.832363 2.878166 2.775127 2.169564 18 C 3.490458 3.790081 4.156978 3.843832 2.717803 19 H 3.322524 2.362444 2.693385 3.650190 3.736929 20 H 3.840476 3.426791 2.977030 2.654914 2.418967 21 O 3.510762 3.555125 4.748307 5.450058 4.816635 22 O 4.381743 4.856833 5.103903 4.484514 3.208168 23 O 3.411096 3.818057 4.626019 4.678198 3.602389 6 7 8 9 10 6 C 0.000000 7 H 2.174251 0.000000 8 H 3.401443 2.509636 0.000000 9 H 3.695633 3.984831 2.472123 0.000000 10 H 2.793214 4.160651 3.982576 2.322816 0.000000 11 H 2.185448 4.326826 4.879232 4.330026 2.720769 12 H 1.101800 2.514387 4.309415 4.770651 3.657015 13 H 3.416271 4.990109 4.314737 2.748763 1.805797 14 H 3.707335 4.276302 2.556822 1.788467 3.033866 15 C 3.313210 3.129640 3.197635 4.891840 5.313858 16 C 3.010816 3.320087 2.573363 3.694632 4.260529 17 C 2.721827 3.901601 3.623715 3.998740 3.835266 18 C 2.884117 4.089508 4.568552 5.265868 4.754858 19 H 3.898415 3.941768 2.429269 3.543930 4.639966 20 H 3.401220 4.803175 4.227405 4.029924 3.754365 21 O 4.177328 3.352520 3.463634 5.576948 6.256677 22 O 3.470196 4.947576 5.711708 6.193282 5.286345 23 O 3.237694 3.652120 4.342337 5.678284 5.537568 11 12 13 14 15 11 H 0.000000 12 H 2.544400 0.000000 13 H 2.460201 4.323388 0.000000 14 H 3.909567 4.785422 2.351634 0.000000 15 C 4.347315 3.709697 5.017894 3.910034 0.000000 16 C 3.669256 3.774872 3.725375 2.475314 1.484582 17 C 2.545691 3.395896 3.005326 2.739968 2.325088 18 C 2.739958 3.064835 4.150581 4.184092 2.294831 19 H 4.499673 4.760162 3.983687 2.150814 2.222076 20 H 2.555803 4.128394 2.458907 2.617176 3.346321 21 O 5.493296 4.471756 6.113009 4.746309 1.224651 22 O 2.798819 3.348393 4.668506 5.181066 3.429922 23 O 3.887921 3.290286 5.187107 4.690392 1.409460 16 17 18 19 20 16 C 0.000000 17 C 1.403716 0.000000 18 C 2.329732 1.478922 0.000000 19 H 1.091329 2.229202 3.330945 0.000000 20 H 2.221422 1.089204 2.247414 2.683269 0.000000 21 O 2.501014 3.536752 3.430117 2.897252 4.533645 22 O 3.543454 2.500633 1.226025 4.523753 2.938524 23 O 2.344987 2.340056 1.413186 3.305429 3.334789 21 22 23 21 O 0.000000 22 O 4.472700 0.000000 23 O 2.250288 2.252756 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 -0.892518 0.890126 1.365233 2 6 0 -1.333770 1.419850 0.145100 3 6 0 -2.308308 0.698916 -0.705916 4 6 0 -2.462249 -0.766224 -0.323511 5 6 0 -1.273814 -1.272976 0.415540 6 6 0 -0.811053 -0.500821 1.490467 7 1 0 -0.455442 1.544317 2.137240 8 1 0 -1.279684 2.505874 -0.029395 9 1 0 -3.300557 1.216462 -0.633447 10 1 0 -3.343572 -0.876268 0.373581 11 1 0 -1.058488 -2.352990 0.357140 12 1 0 -0.250781 -0.954794 2.323515 13 1 0 -2.681895 -1.395791 -1.224286 14 1 0 -1.996555 0.784385 -1.778655 15 6 0 1.569696 1.064785 -0.200176 16 6 0 0.348469 0.758000 -0.986605 17 6 0 0.219808 -0.639286 -1.024785 18 6 0 1.354530 -1.218747 -0.273891 19 1 0 0.047318 1.454111 -1.771293 20 1 0 -0.298081 -1.206711 -1.796915 21 8 0 2.156619 2.094230 0.108910 22 8 0 1.718176 -2.355732 0.005689 23 8 0 2.144329 -0.153540 0.214623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567413 0.8621215 0.6524449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1090914266 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 0.021615 0.001340 0.024434 Ang= 3.74 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) = -0.474521045691E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9990 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 -0.000325654 0.001943891 0.002984365 2 6 0.008023232 -0.002239444 -0.011476493 3 6 -0.006871072 0.004998124 0.003990907 4 6 -0.001896631 -0.000377530 0.000249374 5 6 0.004627747 -0.001912476 -0.004980849 6 6 -0.000146754 -0.001337256 0.004414492 7 1 -0.000994603 0.000443005 0.001290633 8 1 0.002337295 -0.001478097 -0.000444365 9 1 -0.002871367 0.000465159 -0.001508817 10 1 -0.000217780 -0.000301786 0.001976200 11 1 -0.000807677 -0.000793948 -0.001488075 12 1 -0.001499859 -0.000151327 0.001027175 13 1 0.001428061 -0.001562353 0.000381861 14 1 -0.001264337 0.000358235 0.003643266 15 6 0.006005920 -0.003126108 -0.004212537 16 6 -0.004307065 -0.009390524 0.002736087 17 6 -0.005712592 0.010244186 0.001986022 18 6 0.006073265 0.004727350 -0.004375461 19 1 -0.001400485 -0.001602325 0.002661488 20 1 -0.000991570 0.001600586 0.002164166 21 8 -0.003551022 0.010487493 0.001785957 22 8 -0.001666764 -0.012535850 0.001353939 23 8 0.006029711 0.001540996 -0.004159337 ------------------------------------------------------------------- Cartesian Forces: Max 0.012535850 RMS 0.004152954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012451866 RMS 0.002428882 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 18 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07305 0.00162 0.00331 0.00831 0.00851 Eigenvalues --- 0.01126 0.01358 0.01820 0.01956 0.02375 Eigenvalues --- 0.02570 0.02712 0.03198 0.03414 0.03539 Eigenvalues --- 0.03776 0.04039 0.04783 0.05103 0.05332 Eigenvalues --- 0.05586 0.06762 0.06931 0.07247 0.07562 Eigenvalues --- 0.08061 0.08558 0.08901 0.09470 0.10391 Eigenvalues --- 0.11043 0.12320 0.13199 0.15031 0.15169 Eigenvalues --- 0.15739 0.20348 0.22868 0.24939 0.25249 Eigenvalues --- 0.28983 0.30875 0.31268 0.31505 0.31668 Eigenvalues --- 0.31704 0.32165 0.33376 0.33546 0.33825 Eigenvalues --- 0.33850 0.33881 0.33990 0.35952 0.37526 Eigenvalues --- 0.40868 0.43460 0.47025 0.53964 0.56902 Eigenvalues --- 0.65160 0.94964 1.04311 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D83 1 0.57298 0.56564 -0.14925 0.14565 0.12374 R13 D67 D1 R2 D75 1 -0.12208 -0.11988 -0.11912 0.11868 -0.11722 RFO step: Lambda0=5.123046494D-05 Lambda=-4.37822976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04788580 RMS(Int)= 0.00131089 Iteration 2 RMS(Cart)= 0.00163978 RMS(Int)= 0.00034940 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00034939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64834 -0.00493 0.00000 -0.01538 -0.01521 2.63313 R2 2.64363 -0.00309 0.00000 -0.00456 -0.00438 2.63925 R3 2.08299 -0.00157 0.00000 -0.00352 -0.00352 2.07946 R4 2.79890 0.01212 0.00000 0.02587 0.02606 2.82496 R5 2.08112 0.00149 0.00000 0.00278 0.00278 2.08390 R6 4.03036 0.00000 0.00000 0.03452 0.03446 4.06482 R7 2.87621 -0.00126 0.00000 -0.00057 -0.00047 2.87575 R8 2.11924 0.00250 0.00000 0.00712 0.00712 2.12636 R9 2.11722 0.00298 0.00000 0.00681 0.00681 2.12403 R10 2.81269 0.00361 0.00000 0.00698 0.00691 2.81960 R11 2.13361 -0.00103 0.00000 -0.00435 -0.00435 2.12927 R12 2.11784 -0.00068 0.00000 -0.00032 -0.00032 2.11752 R13 2.64955 -0.00513 0.00000 -0.01607 -0.01608 2.63348 R14 2.08402 -0.00114 0.00000 -0.00239 -0.00239 2.08163 R15 4.09988 -0.00069 0.00000 0.00346 0.00334 4.10322 R16 2.08210 -0.00158 0.00000 -0.00333 -0.00333 2.07877 R17 2.80545 0.00677 0.00000 0.01688 0.01681 2.82226 R18 2.31425 -0.01090 0.00000 -0.00960 -0.00960 2.30465 R19 2.66349 -0.00082 0.00000 -0.00296 -0.00278 2.66071 R20 2.65264 0.00642 0.00000 0.01410 0.01356 2.66620 R21 2.06231 0.00328 0.00000 0.00633 0.00633 2.06864 R22 2.79476 0.00647 0.00000 0.01835 0.01828 2.81304 R23 2.05830 0.00285 0.00000 0.00684 0.00684 2.06514 R24 2.31685 -0.01245 0.00000 -0.01174 -0.01174 2.30511 R25 2.67053 -0.00154 0.00000 -0.00647 -0.00629 2.66424 A1 2.06247 0.00129 0.00000 0.00487 0.00449 2.06696 A2 2.10631 -0.00106 0.00000 -0.00373 -0.00357 2.10274 A3 2.09938 -0.00018 0.00000 0.00057 0.00074 2.10012 A4 2.12166 -0.00119 0.00000 -0.00687 -0.00745 2.11421 A5 2.08890 -0.00006 0.00000 -0.00048 -0.00046 2.08844 A6 1.66728 -0.00036 0.00000 -0.00236 -0.00211 1.66517 A7 2.00565 0.00130 0.00000 0.01111 0.01163 2.01729 A8 1.63388 0.00063 0.00000 0.00920 0.00895 1.64284 A9 1.75505 -0.00044 0.00000 -0.01695 -0.01698 1.73806 A10 1.97224 -0.00259 0.00000 0.00404 0.00218 1.97442 A11 1.89695 0.00177 0.00000 -0.00142 -0.00086 1.89610 A12 1.90702 0.00172 0.00000 0.00600 0.00658 1.91360 A13 1.91614 -0.00026 0.00000 -0.00585 -0.00535 1.91079 A14 1.91999 -0.00013 0.00000 -0.00818 -0.00758 1.91241 A15 1.84716 -0.00034 0.00000 0.00563 0.00531 1.85248 A16 1.95167 0.00091 0.00000 0.01759 0.01562 1.96729 A17 1.90487 -0.00105 0.00000 -0.00575 -0.00558 1.89929 A18 1.93761 -0.00070 0.00000 -0.01329 -0.01247 1.92514 A19 1.85825 0.00005 0.00000 0.00667 0.00722 1.86547 A20 1.94370 0.00045 0.00000 -0.00453 -0.00383 1.93987 A21 1.86347 0.00030 0.00000 -0.00076 -0.00112 1.86235 A22 2.04509 -0.00037 0.00000 0.01583 0.01518 2.06027 A23 2.05221 0.00046 0.00000 -0.00453 -0.00396 2.04825 A24 1.69170 0.00105 0.00000 -0.01002 -0.01027 1.68143 A25 2.11237 -0.00033 0.00000 -0.01200 -0.01186 2.10051 A26 1.69199 -0.00011 0.00000 0.00221 0.00244 1.69443 A27 1.68753 -0.00033 0.00000 0.00919 0.00915 1.69668 A28 2.04847 0.00225 0.00000 0.00945 0.00890 2.05737 A29 2.10246 -0.00056 0.00000 -0.00026 -0.00001 2.10245 A30 2.11833 -0.00163 0.00000 -0.00755 -0.00730 2.11102 A31 2.34850 0.00041 0.00000 0.00152 0.00160 2.35011 A32 1.88878 0.00504 0.00000 0.01888 0.01861 1.90738 A33 2.04535 -0.00544 0.00000 -0.01990 -0.01982 2.02553 A34 1.87929 0.00079 0.00000 -0.04458 -0.04390 1.83539 A35 1.82455 0.00017 0.00000 0.01900 0.01802 1.84257 A36 1.53672 -0.00021 0.00000 -0.00051 -0.00020 1.53652 A37 1.87078 -0.00330 0.00000 -0.00983 -0.00969 1.86109 A38 2.06698 0.00182 0.00000 0.01934 0.01913 2.08611 A39 2.20196 0.00134 0.00000 0.00423 0.00400 2.20596 A40 1.91324 -0.00152 0.00000 -0.01406 -0.01430 1.89893 A41 1.64758 0.00260 0.00000 0.02842 0.02848 1.67605 A42 1.56192 0.00005 0.00000 -0.00190 -0.00175 1.56016 A43 1.88166 -0.00348 0.00000 -0.01244 -0.01223 1.86943 A44 2.19128 0.00153 0.00000 0.00585 0.00559 2.19687 A45 2.11838 0.00163 0.00000 0.00216 0.00221 2.12059 A46 2.35564 0.00013 0.00000 -0.00171 -0.00162 2.35402 A47 1.88492 0.00545 0.00000 0.02065 0.02038 1.90530 A48 2.04252 -0.00558 0.00000 -0.01876 -0.01867 2.02386 A49 1.89860 -0.00372 0.00000 -0.01735 -0.01735 1.88125 D1 0.54755 0.00006 0.00000 0.00705 0.00690 0.55445 D2 -2.99856 0.00051 0.00000 0.02043 0.02038 -2.97818 D3 -1.15744 -0.00025 0.00000 -0.00114 -0.00103 -1.15847 D4 -2.77890 0.00031 0.00000 0.01750 0.01736 -2.76154 D5 -0.04183 0.00076 0.00000 0.03088 0.03084 -0.01098 D6 1.79929 0.00001 0.00000 0.00931 0.00943 1.80872 D7 -0.08159 0.00021 0.00000 0.02561 0.02564 -0.05595 D8 2.88390 0.00045 0.00000 0.03519 0.03522 2.91912 D9 -3.03909 0.00006 0.00000 0.01569 0.01567 -3.02341 D10 -0.07359 0.00029 0.00000 0.02526 0.02525 -0.04834 D11 -0.27300 -0.00020 0.00000 -0.07743 -0.07732 -0.35033 D12 1.85853 -0.00099 0.00000 -0.08320 -0.08331 1.77522 D13 -2.41673 0.00050 0.00000 -0.07408 -0.07389 -2.49062 D14 -3.02803 -0.00036 0.00000 -0.08794 -0.08788 -3.11591 D15 -0.89650 -0.00115 0.00000 -0.09371 -0.09387 -0.99036 D16 1.11144 0.00033 0.00000 -0.08458 -0.08445 1.02698 D17 1.45048 -0.00041 0.00000 -0.07550 -0.07541 1.37506 D18 -2.70118 -0.00120 0.00000 -0.08127 -0.08140 -2.78257 D19 -0.69325 0.00028 0.00000 -0.07214 -0.07198 -0.76523 D20 -0.78428 0.00132 0.00000 -0.02305 -0.02295 -0.80723 D21 1.20136 -0.00201 0.00000 -0.04428 -0.04437 1.15699 D22 -2.86612 -0.00065 0.00000 -0.03712 -0.03734 -2.90346 D23 -2.91726 0.00248 0.00000 -0.01718 -0.01649 -2.93375 D24 -0.93162 -0.00085 0.00000 -0.03841 -0.03791 -0.96953 D25 1.28408 0.00051 0.00000 -0.03126 -0.03088 1.25321 D26 1.33823 0.00105 0.00000 -0.02807 -0.02775 1.31049 D27 -2.95931 -0.00227 0.00000 -0.04931 -0.04917 -3.00847 D28 -0.74361 -0.00091 0.00000 -0.04215 -0.04213 -0.78574 D29 -0.39052 0.00115 0.00000 0.11020 0.11027 -0.28025 D30 1.66081 0.00110 0.00000 0.12534 0.12509 1.78590 D31 -2.57301 0.00041 0.00000 0.11304 0.11316 -2.45985 D32 -2.51125 0.00083 0.00000 0.11347 0.11372 -2.39753 D33 -0.45993 0.00078 0.00000 0.12861 0.12854 -0.33138 D34 1.58944 0.00009 0.00000 0.11630 0.11662 1.70605 D35 1.74598 0.00146 0.00000 0.11479 0.11473 1.86070 D36 -2.48588 0.00141 0.00000 0.12993 0.12955 -2.35633 D37 -0.43652 0.00072 0.00000 0.11762 0.11762 -0.31890 D38 0.85705 -0.00060 0.00000 -0.08457 -0.08496 0.77209 D39 -2.68227 -0.00128 0.00000 -0.08918 -0.08941 -2.77167 D40 -0.91436 -0.00097 0.00000 -0.08522 -0.08546 -0.99982 D41 -1.22206 0.00013 0.00000 -0.09161 -0.09170 -1.31375 D42 1.52181 -0.00056 0.00000 -0.09622 -0.09614 1.42567 D43 -2.99347 -0.00024 0.00000 -0.09226 -0.09220 -3.08566 D44 3.03616 -0.00049 0.00000 -0.09221 -0.09254 2.94363 D45 -0.50315 -0.00118 0.00000 -0.09682 -0.09698 -0.60014 D46 1.26476 -0.00086 0.00000 -0.09286 -0.09304 1.17172 D47 -0.62774 -0.00044 0.00000 0.01050 0.01065 -0.61709 D48 2.69165 -0.00080 0.00000 0.00003 0.00023 2.69189 D49 2.92606 0.00008 0.00000 0.01318 0.01308 2.93914 D50 -0.03774 -0.00027 0.00000 0.00271 0.00266 -0.03507 D51 1.14350 0.00062 0.00000 0.00383 0.00367 1.14717 D52 -1.82030 0.00027 0.00000 -0.00664 -0.00675 -1.82704 D53 1.25240 0.00079 0.00000 -0.02249 -0.02318 1.22922 D54 -3.09908 -0.00224 0.00000 -0.02736 -0.02812 -3.12720 D55 -0.97968 -0.00051 0.00000 -0.02431 -0.02481 -1.00449 D56 -0.81707 0.00097 0.00000 -0.03716 -0.03716 -0.85424 D57 1.11463 -0.00206 0.00000 -0.04203 -0.04210 1.07253 D58 -3.04915 -0.00033 0.00000 -0.03898 -0.03879 -3.08794 D59 -2.95491 0.00140 0.00000 -0.02729 -0.02750 -2.98241 D60 -1.02320 -0.00163 0.00000 -0.03216 -0.03244 -1.05564 D61 1.09620 0.00010 0.00000 -0.02911 -0.02913 1.06707 D62 -1.22548 -0.00030 0.00000 0.03027 0.03034 -1.19515 D63 3.10320 0.00069 0.00000 0.03369 0.03374 3.13694 D64 0.47755 0.00063 0.00000 0.01102 0.01099 0.48854 D65 1.95441 -0.00044 0.00000 0.01323 0.01339 1.96780 D66 -0.00010 0.00055 0.00000 0.01665 0.01680 0.01670 D67 -2.62574 0.00049 0.00000 -0.00602 -0.00596 -2.63170 D68 0.00524 -0.00034 0.00000 -0.00749 -0.00761 -0.00237 D69 -3.10567 -0.00055 0.00000 -0.02150 -0.02138 -3.12705 D70 -0.22427 0.00077 0.00000 0.04838 0.04836 -0.17591 D71 -1.99649 -0.00009 0.00000 0.02710 0.02702 -1.96947 D72 1.59216 0.00041 0.00000 0.03741 0.03719 1.62935 D73 1.76739 0.00033 0.00000 0.00254 0.00283 1.77022 D74 -0.00483 -0.00052 0.00000 -0.01874 -0.01851 -0.02334 D75 -2.69936 -0.00002 0.00000 -0.00842 -0.00834 -2.70770 D76 -1.94155 0.00041 0.00000 0.03271 0.03294 -1.90861 D77 2.56942 -0.00044 0.00000 0.01143 0.01160 2.58101 D78 -0.12512 0.00006 0.00000 0.02175 0.02177 -0.10335 D79 1.17453 0.00156 0.00000 0.03699 0.03729 1.21183 D80 -1.95079 0.00174 0.00000 0.02171 0.02215 -1.92864 D81 3.13345 0.00017 0.00000 0.03001 0.02991 -3.11983 D82 0.00813 0.00036 0.00000 0.01472 0.01477 0.02290 D83 -0.43275 -0.00025 0.00000 0.02158 0.02155 -0.41119 D84 2.72511 -0.00007 0.00000 0.00629 0.00641 2.73153 D85 -0.00820 0.00000 0.00000 -0.00408 -0.00409 -0.01229 D86 -3.13687 0.00011 0.00000 -0.01633 -0.01612 3.13020 Item Value Threshold Converged? Maximum Force 0.012452 0.000450 NO RMS Force 0.002429 0.000300 NO Maximum Displacement 0.227100 0.001800 NO RMS Displacement 0.047699 0.001200 NO Predicted change in Energy=-2.860403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956406 -0.733631 -1.408877 2 6 0 -1.388532 -1.355481 -0.239214 3 6 0 -2.366253 -0.689282 0.674560 4 6 0 -2.437235 0.818011 0.477485 5 6 0 -1.275328 1.354159 -0.289836 6 6 0 -0.863788 0.659821 -1.425877 7 1 0 -0.541249 -1.328234 -2.236513 8 1 0 -1.322817 -2.452497 -0.148108 9 1 0 -3.383374 -1.138570 0.502137 10 1 0 -3.362887 1.063817 -0.116094 11 1 0 -1.047191 2.426176 -0.179617 12 1 0 -0.335912 1.173719 -2.242783 13 1 0 -2.541920 1.334884 1.466173 14 1 0 -2.100967 -0.917295 1.742729 15 6 0 1.505653 -1.098857 0.069612 16 6 0 0.325638 -0.795432 0.933308 17 6 0 0.261656 0.609105 1.050782 18 6 0 1.414755 1.165127 0.291101 19 1 0 0.004071 -1.525225 1.683188 20 1 0 -0.201957 1.162636 1.871107 21 8 0 2.021493 -2.121900 -0.348289 22 8 0 1.844969 2.286571 0.078446 23 8 0 2.136753 0.105680 -0.295401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393393 0.000000 3 C 2.516018 1.494905 0.000000 4 C 2.856364 2.517440 1.521779 0.000000 5 C 2.390153 2.712476 2.509149 1.492067 0.000000 6 C 1.396630 2.396866 2.913643 2.474580 1.393577 7 H 1.100405 2.169755 3.494746 3.945494 3.394651 8 H 2.162938 1.102753 2.207820 3.511342 3.809590 9 H 3.115466 2.139169 1.125222 2.173476 3.359282 10 H 3.270055 3.125098 2.166050 1.126761 2.114802 11 H 3.391710 3.797498 3.489359 2.224904 1.101551 12 H 2.172187 3.393987 4.012973 3.455712 2.174641 13 H 3.880531 3.387729 2.180541 1.120544 2.165224 14 H 3.358031 2.151201 1.123988 2.173753 3.157927 15 C 2.895005 2.921906 3.940224 4.403080 3.725634 16 C 2.670822 2.151010 2.706380 3.231786 2.946169 17 C 3.055575 2.871725 2.955208 2.767006 2.171331 18 C 3.481036 3.806983 4.228699 3.872087 2.758581 19 H 3.333168 2.379872 2.708240 3.592277 3.717599 20 H 3.863071 3.493183 3.089580 2.656580 2.420430 21 O 3.452539 3.496794 4.727677 5.404187 4.791183 22 O 4.379663 4.880674 5.190900 4.544576 3.277389 23 O 3.392920 3.816515 4.674383 4.693202 3.633322 6 7 8 9 10 6 C 0.000000 7 H 2.171066 0.000000 8 H 3.395575 2.497249 0.000000 9 H 3.646883 3.951437 2.528857 0.000000 10 H 2.850305 4.263770 4.065388 2.287606 0.000000 11 H 2.169518 4.310730 4.886554 4.316243 2.687472 12 H 1.100037 2.510373 4.302452 4.708321 3.701009 13 H 3.411127 4.980439 4.293760 2.784849 1.803062 14 H 3.749395 4.293711 2.556879 1.797942 2.995408 15 C 3.308125 3.092027 3.143245 4.908282 5.330510 16 C 3.016330 3.329135 2.575409 3.749723 4.261839 17 C 2.720851 3.899262 3.649836 4.079414 3.834798 18 C 2.897431 4.053595 4.557896 5.326687 4.796034 19 H 3.897934 3.962353 2.444200 3.608208 4.612696 20 H 3.400139 4.815818 4.289843 4.158250 3.734999 21 O 4.150183 3.280692 3.366568 5.559024 6.260532 22 O 3.499524 4.911200 5.704819 6.264716 5.353012 23 O 3.253967 3.604958 4.305183 5.714546 5.585358 11 12 13 14 15 11 H 0.000000 12 H 2.516191 0.000000 13 H 2.476642 4.318426 0.000000 14 H 3.998081 4.834466 2.311543 0.000000 15 C 4.359471 3.728691 4.925071 3.979948 0.000000 16 C 3.674509 3.795097 3.611797 2.560942 1.493477 17 C 2.555134 3.394620 2.925635 2.896666 2.329669 18 C 2.805887 3.079850 4.130967 4.336359 2.276608 19 H 4.493191 4.776310 3.835282 2.191874 2.245031 20 H 2.552729 4.116085 2.380980 2.819368 3.357926 21 O 5.489104 4.472983 6.005528 4.776830 1.219569 22 O 2.907005 3.373839 4.698541 5.348364 3.402402 23 O 3.941524 3.323715 5.148210 4.812351 1.407989 16 17 18 19 20 16 C 0.000000 17 C 1.410893 0.000000 18 C 2.332895 1.488595 0.000000 19 H 1.094680 2.240905 3.341546 0.000000 20 H 2.234245 1.092825 2.260572 2.702288 0.000000 21 O 2.505581 3.537346 3.403160 2.924536 4.545066 22 O 3.540889 2.503239 1.219812 4.527018 2.943937 23 O 2.366827 2.362549 1.409856 3.335117 3.358643 21 22 23 21 O 0.000000 22 O 4.432592 0.000000 23 O 2.231187 2.231857 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 -0.889586 0.863025 1.362040 2 6 0 -1.358012 1.395283 0.162531 3 6 0 -2.369039 0.667225 -0.663603 4 6 0 -2.440296 -0.819664 -0.347541 5 6 0 -1.255676 -1.302992 0.420139 6 6 0 -0.802882 -0.525532 1.484372 7 1 0 -0.444031 1.517083 2.126618 8 1 0 -1.290342 2.481411 -0.015829 9 1 0 -3.377686 1.135879 -0.492963 10 1 0 -3.346542 -1.011946 0.293813 11 1 0 -1.036334 -2.381950 0.386183 12 1 0 -0.250151 -0.978249 2.320804 13 1 0 -2.580628 -1.410975 -1.288965 14 1 0 -2.138854 0.809687 -1.754506 15 6 0 1.522905 1.094557 -0.221417 16 6 0 0.313063 0.733516 -1.019168 17 6 0 0.238676 -0.675403 -1.024757 18 6 0 1.414144 -1.179074 -0.262850 19 1 0 -0.030221 1.405184 -1.812478 20 1 0 -0.254871 -1.287595 -1.783638 21 8 0 2.057254 2.143206 0.098198 22 8 0 1.846099 -2.283699 0.022039 23 8 0 2.160382 -0.082529 0.215074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630398 0.8556569 0.6504255 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6977048577 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.000988 -0.001877 -0.015102 Ang= 1.75 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) = -0.499762452456E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389905 -0.000353649 -0.000363212 2 6 -0.001487448 -0.000362926 0.000912877 3 6 0.001268878 -0.000745586 -0.000249429 4 6 0.000651945 -0.000151679 -0.000581624 5 6 -0.000980230 -0.000211137 0.001002166 6 6 0.000631235 0.000244452 -0.000387898 7 1 0.000112391 -0.000133461 -0.000214095 8 1 0.000766757 0.000202589 0.000396025 9 1 0.000570040 0.000521171 -0.001201233 10 1 -0.000355750 0.000621176 0.000555034 11 1 -0.000699785 0.000175536 0.000040759 12 1 0.000026868 0.000076171 -0.000300653 13 1 0.001248190 -0.000255298 0.000262799 14 1 -0.000646169 -0.000472292 -0.000123892 15 6 -0.001164858 0.000487692 0.001118737 16 6 0.001111771 0.001653594 0.000417113 17 6 0.001031450 -0.000864098 -0.001310466 18 6 -0.001168579 -0.001577451 0.000496209 19 1 -0.000167653 0.000692584 -0.000486152 20 1 0.000583471 0.000111995 -0.000565165 21 8 0.000388351 -0.001968850 -0.000637484 22 8 0.000560474 0.002496127 0.000096212 23 8 -0.001891443 -0.000186659 0.001123373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496127 RMS 0.000832371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002475733 RMS 0.000512273 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 20 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07333 0.00046 0.00387 0.00839 0.00853 Eigenvalues --- 0.01117 0.01365 0.01825 0.01970 0.02369 Eigenvalues --- 0.02591 0.02727 0.03198 0.03439 0.03542 Eigenvalues --- 0.03786 0.03988 0.04765 0.05104 0.05302 Eigenvalues --- 0.05627 0.06755 0.06949 0.07317 0.07570 Eigenvalues --- 0.08083 0.08654 0.08955 0.09487 0.10496 Eigenvalues --- 0.11085 0.12379 0.13153 0.15068 0.15185 Eigenvalues --- 0.15767 0.20495 0.22992 0.24948 0.25305 Eigenvalues --- 0.29090 0.30916 0.31271 0.31516 0.31647 Eigenvalues --- 0.31694 0.32206 0.33376 0.33550 0.33830 Eigenvalues --- 0.33856 0.33883 0.34002 0.36171 0.37627 Eigenvalues --- 0.41066 0.43430 0.47126 0.54079 0.57467 Eigenvalues --- 0.65253 0.94964 1.04356 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 R13 1 0.57156 0.56809 -0.14885 0.14230 -0.12220 D75 R2 D38 D83 D1 1 -0.12157 0.11925 -0.11862 0.11760 -0.11725 RFO step: Lambda0=8.243344887D-07 Lambda=-2.20294410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08276833 RMS(Int)= 0.00345137 Iteration 2 RMS(Cart)= 0.00456520 RMS(Int)= 0.00078642 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00078638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00055 0.00000 0.00079 0.00094 2.63407 R2 2.63925 0.00077 0.00000 0.00423 0.00462 2.64387 R3 2.07946 0.00028 0.00000 0.00187 0.00187 2.08133 R4 2.82496 -0.00182 0.00000 -0.01441 -0.01436 2.81060 R5 2.08390 -0.00012 0.00000 -0.00107 -0.00107 2.08283 R6 4.06482 -0.00006 0.00000 0.02227 0.02212 4.08694 R7 2.87575 -0.00012 0.00000 0.00154 0.00174 2.87748 R8 2.12636 -0.00054 0.00000 -0.00230 -0.00230 2.12406 R9 2.12403 -0.00017 0.00000 -0.00256 -0.00256 2.12147 R10 2.81960 -0.00135 0.00000 -0.01011 -0.01002 2.80957 R11 2.12927 0.00014 0.00000 -0.00024 -0.00024 2.12903 R12 2.11752 0.00000 0.00000 0.00220 0.00220 2.11972 R13 2.63348 0.00095 0.00000 0.00489 0.00510 2.63858 R14 2.08163 0.00003 0.00000 0.00135 0.00135 2.08298 R15 4.10322 -0.00027 0.00000 -0.03288 -0.03307 4.07015 R16 2.07877 0.00027 0.00000 0.00221 0.00221 2.08097 R17 2.82226 -0.00179 0.00000 -0.01715 -0.01737 2.80490 R18 2.30465 0.00203 0.00000 0.00570 0.00570 2.31035 R19 2.66071 -0.00013 0.00000 0.00205 0.00236 2.66307 R20 2.66620 -0.00083 0.00000 -0.00687 -0.00786 2.65834 R21 2.06864 -0.00075 0.00000 -0.00695 -0.00695 2.06170 R22 2.81304 -0.00170 0.00000 -0.00911 -0.00915 2.80389 R23 2.06514 -0.00062 0.00000 -0.00253 -0.00253 2.06261 R24 2.30511 0.00248 0.00000 0.00652 0.00652 2.31163 R25 2.66424 -0.00017 0.00000 -0.00037 0.00004 2.66428 A1 2.06696 -0.00025 0.00000 -0.00098 -0.00196 2.06499 A2 2.10274 0.00017 0.00000 0.00288 0.00336 2.10610 A3 2.10012 0.00009 0.00000 -0.00104 -0.00058 2.09954 A4 2.11421 0.00003 0.00000 -0.00883 -0.00967 2.10454 A5 2.08844 0.00005 0.00000 0.00448 0.00474 2.09318 A6 1.66517 0.00033 0.00000 0.01756 0.01738 1.68256 A7 2.01729 0.00000 0.00000 0.00719 0.00789 2.02518 A8 1.64284 -0.00059 0.00000 -0.00543 -0.00636 1.63648 A9 1.73806 0.00003 0.00000 -0.02108 -0.02029 1.71777 A10 1.97442 0.00056 0.00000 0.01355 0.00996 1.98438 A11 1.89610 -0.00032 0.00000 -0.02041 -0.01918 1.87692 A12 1.91360 -0.00028 0.00000 0.00599 0.00673 1.92033 A13 1.91079 -0.00017 0.00000 -0.01287 -0.01165 1.89914 A14 1.91241 -0.00005 0.00000 0.00785 0.00858 1.92099 A15 1.85248 0.00024 0.00000 0.00507 0.00461 1.85709 A16 1.96729 0.00008 0.00000 0.01383 0.01012 1.97741 A17 1.89929 0.00011 0.00000 0.00726 0.00850 1.90779 A18 1.92514 0.00004 0.00000 -0.00562 -0.00480 1.92033 A19 1.86547 -0.00006 0.00000 0.00515 0.00585 1.87132 A20 1.93987 -0.00027 0.00000 -0.02007 -0.01868 1.92119 A21 1.86235 0.00010 0.00000 -0.00027 -0.00079 1.86155 A22 2.06027 0.00007 0.00000 0.01993 0.01901 2.07928 A23 2.04825 -0.00014 0.00000 -0.01781 -0.01693 2.03132 A24 1.68143 -0.00044 0.00000 -0.01313 -0.01424 1.66719 A25 2.10051 0.00010 0.00000 -0.00222 -0.00206 2.09845 A26 1.69443 0.00026 0.00000 0.00473 0.00491 1.69934 A27 1.69668 0.00008 0.00000 0.00830 0.00892 1.70560 A28 2.05737 -0.00031 0.00000 0.00161 0.00069 2.05806 A29 2.10245 0.00009 0.00000 -0.00109 -0.00065 2.10180 A30 2.11102 0.00022 0.00000 -0.00095 -0.00049 2.11053 A31 2.35011 -0.00002 0.00000 0.00192 0.00218 2.35228 A32 1.90738 -0.00110 0.00000 -0.01445 -0.01498 1.89240 A33 2.02553 0.00112 0.00000 0.01261 0.01288 2.03841 A34 1.83539 -0.00065 0.00000 -0.06762 -0.06639 1.76899 A35 1.84257 0.00023 0.00000 0.02475 0.02227 1.86484 A36 1.53652 0.00004 0.00000 0.00838 0.00940 1.54593 A37 1.86109 0.00059 0.00000 0.01010 0.01076 1.87185 A38 2.08611 -0.00023 0.00000 0.00713 0.00665 2.09276 A39 2.20596 -0.00023 0.00000 -0.00214 -0.00260 2.20336 A40 1.89893 0.00010 0.00000 -0.00550 -0.00836 1.89057 A41 1.67605 -0.00017 0.00000 0.04430 0.04582 1.72188 A42 1.56016 -0.00002 0.00000 -0.01290 -0.01181 1.54835 A43 1.86943 0.00060 0.00000 0.00387 0.00394 1.87337 A44 2.19687 -0.00019 0.00000 0.00268 0.00252 2.19940 A45 2.12059 -0.00039 0.00000 -0.01746 -0.01749 2.10309 A46 2.35402 -0.00013 0.00000 -0.00173 -0.00159 2.35243 A47 1.90530 -0.00113 0.00000 -0.01349 -0.01377 1.89153 A48 2.02386 0.00126 0.00000 0.01521 0.01535 2.03921 A49 1.88125 0.00103 0.00000 0.01395 0.01404 1.89528 D1 0.55445 -0.00021 0.00000 0.01329 0.01279 0.56725 D2 -2.97818 0.00004 0.00000 0.02333 0.02343 -2.95475 D3 -1.15847 0.00028 0.00000 0.01036 0.01139 -1.14709 D4 -2.76154 -0.00019 0.00000 0.01876 0.01808 -2.74346 D5 -0.01098 0.00006 0.00000 0.02880 0.02872 0.01773 D6 1.80872 0.00030 0.00000 0.01583 0.01667 1.82539 D7 -0.05595 0.00013 0.00000 0.03766 0.03758 -0.01837 D8 2.91912 0.00014 0.00000 0.03466 0.03451 2.95363 D9 -3.02341 0.00010 0.00000 0.03179 0.03191 -2.99151 D10 -0.04834 0.00011 0.00000 0.02879 0.02883 -0.01951 D11 -0.35033 -0.00022 0.00000 -0.11451 -0.11443 -0.46476 D12 1.77522 -0.00029 0.00000 -0.13645 -0.13625 1.63897 D13 -2.49062 -0.00034 0.00000 -0.13851 -0.13783 -2.62845 D14 -3.11591 -0.00046 0.00000 -0.12378 -0.12420 3.04308 D15 -0.99036 -0.00053 0.00000 -0.14571 -0.14602 -1.13638 D16 1.02698 -0.00058 0.00000 -0.14778 -0.14760 0.87939 D17 1.37506 -0.00019 0.00000 -0.09865 -0.09951 1.27555 D18 -2.78257 -0.00026 0.00000 -0.12058 -0.12134 -2.90391 D19 -0.76523 -0.00031 0.00000 -0.12265 -0.12291 -0.88814 D20 -0.80723 -0.00058 0.00000 -0.09014 -0.08989 -0.89712 D21 1.15699 -0.00009 0.00000 -0.09675 -0.09695 1.06004 D22 -2.90346 -0.00028 0.00000 -0.09208 -0.09233 -2.99580 D23 -2.93375 -0.00056 0.00000 -0.08285 -0.08154 -3.01529 D24 -0.96953 -0.00008 0.00000 -0.08946 -0.08860 -1.05813 D25 1.25321 -0.00026 0.00000 -0.08480 -0.08399 1.16922 D26 1.31049 -0.00044 0.00000 -0.08551 -0.08507 1.22541 D27 -3.00847 0.00005 0.00000 -0.09212 -0.09213 -3.10061 D28 -0.78574 -0.00013 0.00000 -0.08746 -0.08752 -0.87326 D29 -0.28025 0.00022 0.00000 0.15170 0.15204 -0.12821 D30 1.78590 0.00026 0.00000 0.17139 0.17151 1.95740 D31 -2.45985 0.00047 0.00000 0.17212 0.17278 -2.28708 D32 -2.39753 0.00037 0.00000 0.17788 0.17814 -2.21939 D33 -0.33138 0.00042 0.00000 0.19757 0.19761 -0.13377 D34 1.70605 0.00063 0.00000 0.19831 0.19888 1.90493 D35 1.86070 0.00021 0.00000 0.17464 0.17442 2.03512 D36 -2.35633 0.00025 0.00000 0.19434 0.19388 -2.16245 D37 -0.31890 0.00046 0.00000 0.19507 0.19516 -0.12375 D38 0.77209 -0.00027 0.00000 -0.11156 -0.11138 0.66071 D39 -2.77167 -0.00017 0.00000 -0.11240 -0.11195 -2.88362 D40 -0.99982 -0.00035 0.00000 -0.11401 -0.11298 -1.11280 D41 -1.31375 -0.00041 0.00000 -0.13197 -0.13192 -1.44568 D42 1.42567 -0.00031 0.00000 -0.13281 -0.13249 1.29318 D43 -3.08566 -0.00049 0.00000 -0.13442 -0.13352 3.06400 D44 2.94363 -0.00036 0.00000 -0.12405 -0.12452 2.81911 D45 -0.60014 -0.00026 0.00000 -0.12489 -0.12509 -0.72523 D46 1.17172 -0.00044 0.00000 -0.12650 -0.12612 1.04560 D47 -0.61709 0.00015 0.00000 0.00907 0.00961 -0.60748 D48 2.69189 0.00014 0.00000 0.01210 0.01271 2.70460 D49 2.93914 0.00009 0.00000 0.01342 0.01346 2.95260 D50 -0.03507 0.00009 0.00000 0.01645 0.01657 -0.01850 D51 1.14717 -0.00020 0.00000 0.00117 0.00033 1.14749 D52 -1.82704 -0.00020 0.00000 0.00420 0.00343 -1.82361 D53 1.22922 -0.00035 0.00000 -0.07495 -0.07599 1.15323 D54 -3.12720 0.00025 0.00000 -0.05424 -0.05519 3.10080 D55 -1.00449 -0.00016 0.00000 -0.07101 -0.07184 -1.07632 D56 -0.85424 -0.00039 0.00000 -0.09366 -0.09351 -0.94774 D57 1.07253 0.00022 0.00000 -0.07295 -0.07271 0.99982 D58 -3.08794 -0.00019 0.00000 -0.08972 -0.08936 3.10589 D59 -2.98241 -0.00056 0.00000 -0.09430 -0.09459 -3.07700 D60 -1.05564 0.00004 0.00000 -0.07360 -0.07379 -1.12943 D61 1.06707 -0.00037 0.00000 -0.09037 -0.09044 0.97663 D62 -1.19515 0.00033 0.00000 0.00743 0.00597 -1.18917 D63 3.13694 0.00010 0.00000 0.00459 0.00523 -3.14102 D64 0.48854 -0.00009 0.00000 -0.02076 -0.02056 0.46798 D65 1.96780 0.00029 0.00000 0.00205 0.00028 1.96808 D66 0.01670 0.00006 0.00000 -0.00078 -0.00046 0.01623 D67 -2.63170 -0.00013 0.00000 -0.02613 -0.02625 -2.65795 D68 -0.00237 0.00003 0.00000 0.00164 0.00114 -0.00123 D69 -3.12705 0.00001 0.00000 -0.00254 -0.00332 -3.13037 D70 -0.17591 0.00032 0.00000 0.10996 0.11023 -0.06568 D71 -1.96947 0.00023 0.00000 0.06058 0.06017 -1.90930 D72 1.62935 0.00027 0.00000 0.08954 0.08887 1.71823 D73 1.77022 -0.00006 0.00000 0.04884 0.04951 1.81973 D74 -0.02334 -0.00015 0.00000 -0.00054 -0.00055 -0.02389 D75 -2.70770 -0.00011 0.00000 0.02842 0.02815 -2.67955 D76 -1.90861 0.00018 0.00000 0.08028 0.08121 -1.82740 D77 2.58101 0.00008 0.00000 0.03089 0.03115 2.61216 D78 -0.10335 0.00012 0.00000 0.05986 0.05986 -0.04350 D79 1.21183 -0.00002 0.00000 -0.01416 -0.01290 1.19893 D80 -1.92864 -0.00003 0.00000 -0.01038 -0.00886 -1.93750 D81 -3.11983 0.00016 0.00000 -0.00258 -0.00316 -3.12299 D82 0.02290 0.00015 0.00000 0.00120 0.00088 0.02377 D83 -0.41119 0.00017 0.00000 -0.02395 -0.02404 -0.43524 D84 2.73153 0.00016 0.00000 -0.02017 -0.02000 2.71152 D85 -0.01229 -0.00011 0.00000 -0.00176 -0.00125 -0.01354 D86 3.13020 -0.00012 0.00000 0.00122 0.00197 3.13216 Item Value Threshold Converged? Maximum Force 0.002476 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.360352 0.001800 NO RMS Displacement 0.082671 0.001200 NO Predicted change in Energy=-1.921608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928103 -0.716377 -1.423866 2 6 0 -1.352006 -1.360223 -0.262530 3 6 0 -2.374523 -0.735712 0.618675 4 6 0 -2.408732 0.784280 0.534629 5 6 0 -1.301278 1.353346 -0.277882 6 6 0 -0.889833 0.682155 -1.431051 7 1 0 -0.482844 -1.288629 -2.252924 8 1 0 -1.227243 -2.450654 -0.161464 9 1 0 -3.377941 -1.138394 0.311447 10 1 0 -3.375132 1.109212 0.055261 11 1 0 -1.122153 2.435794 -0.171992 12 1 0 -0.398697 1.222345 -2.255449 13 1 0 -2.396532 1.226381 1.565466 14 1 0 -2.215090 -1.059182 1.681808 15 6 0 1.464120 -1.130048 0.138776 16 6 0 0.305457 -0.735441 0.978355 17 6 0 0.278230 0.670484 1.017431 18 6 0 1.438300 1.157194 0.230746 19 1 0 -0.057745 -1.409464 1.755573 20 1 0 -0.145481 1.282261 1.815889 21 8 0 1.943266 -2.195559 -0.221532 22 8 0 1.891691 2.259642 -0.043874 23 8 0 2.121441 0.039893 -0.291474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393891 0.000000 3 C 2.502893 1.487305 0.000000 4 C 2.877488 2.520125 1.522699 0.000000 5 C 2.395056 2.714086 2.513927 1.486763 0.000000 6 C 1.399075 2.397990 2.901039 2.486239 1.396275 7 H 1.101392 2.173071 3.482850 3.971958 3.398626 8 H 2.165839 1.102188 2.205877 3.513583 3.806501 9 H 3.031685 2.117326 1.124006 2.164683 3.296757 10 H 3.392424 3.208136 2.173107 1.126633 2.114581 11 H 3.397209 3.804047 3.500291 2.209547 1.102267 12 H 2.174959 3.398556 3.999807 3.466508 2.177747 13 H 3.855736 3.335135 2.178694 1.121707 2.147937 14 H 3.379209 2.148485 1.122633 2.179878 3.239711 15 C 2.887162 2.853873 3.888571 4.338241 3.740090 16 C 2.700500 2.162714 2.704009 3.142175 2.919376 17 C 3.055905 2.901679 3.028778 2.732364 2.153830 18 C 3.442074 3.790319 4.274483 3.876992 2.793290 19 H 3.368489 2.397972 2.667197 3.439528 3.648894 20 H 3.886266 3.571869 3.236381 2.648002 2.392655 21 O 3.446497 3.399748 4.634696 5.328331 4.808843 22 O 4.325773 4.865471 5.254684 4.583121 3.327339 23 O 3.339757 3.745130 4.652271 4.664658 3.666109 6 7 8 9 10 6 C 0.000000 7 H 2.173731 0.000000 8 H 3.397086 2.505721 0.000000 9 H 3.541381 3.870421 2.563430 0.000000 10 H 2.927150 4.409387 4.163297 2.262161 0.000000 11 H 2.171279 4.313968 4.887589 4.254071 2.624382 12 H 1.101204 2.512385 4.308385 4.586713 3.769793 13 H 3.397858 4.956570 4.227305 2.850945 1.803359 14 H 3.805056 4.305280 2.511908 1.798996 2.948437 15 C 3.359990 3.088048 3.012902 4.845146 5.332880 16 C 3.040319 3.371735 2.567160 3.764912 4.219191 17 C 2.712854 3.887490 3.660293 4.139812 3.803328 18 C 2.899558 3.980133 4.502834 5.335955 4.816869 19 H 3.901514 4.032784 2.475243 3.630796 4.498870 20 H 3.384791 4.824782 4.360594 4.309491 3.682444 21 O 4.215522 3.291668 3.181321 5.451322 6.267653 22 O 3.485628 4.807135 5.650528 6.280281 5.391914 23 O 3.283126 3.520590 4.175333 5.656419 5.610346 11 12 13 14 15 11 H 0.000000 12 H 2.517268 0.000000 13 H 2.470928 4.311700 0.000000 14 H 4.104381 4.899657 2.295704 0.000000 15 C 4.415950 3.838770 4.742661 3.990307 0.000000 16 C 3.663072 3.845289 3.390308 2.636818 1.484287 17 C 2.547964 3.387407 2.786345 3.106411 2.328150 18 C 2.890144 3.091920 4.061060 4.512778 2.289236 19 H 4.431081 4.809465 3.528986 2.186841 2.237896 20 H 2.497238 4.079645 2.265627 3.127877 3.350038 21 O 5.554159 4.615591 5.808346 4.712322 1.222586 22 O 3.021704 3.348571 4.695366 5.555018 3.421430 23 O 4.034293 3.406830 5.026735 4.889510 1.409237 16 17 18 19 20 16 C 0.000000 17 C 1.406731 0.000000 18 C 2.329017 1.483753 0.000000 19 H 1.091004 2.232468 3.339309 0.000000 20 H 2.230678 1.091484 2.244256 2.693829 0.000000 21 O 2.500819 3.538584 3.420600 2.920777 4.539734 22 O 3.540002 2.501010 1.223262 4.527764 2.926442 23 O 2.347639 2.346978 1.409879 3.322632 3.335175 21 22 23 21 O 0.000000 22 O 4.459041 0.000000 23 O 2.243632 2.245302 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 -0.868958 0.768211 1.410635 2 6 0 -1.328979 1.371756 0.241428 3 6 0 -2.375612 0.716134 -0.587303 4 6 0 -2.403238 -0.800207 -0.451082 5 6 0 -1.270560 -1.339657 0.346727 6 6 0 -0.826752 -0.629215 1.463817 7 1 0 -0.400738 1.368880 2.206268 8 1 0 -1.210198 2.458358 0.099980 9 1 0 -3.370509 1.127289 -0.264006 10 1 0 -3.354060 -1.110374 0.067605 11 1 0 -1.091773 -2.424764 0.272088 12 1 0 -0.309840 -1.140432 2.290926 13 1 0 -2.420560 -1.276852 -1.466333 14 1 0 -2.248776 1.003777 -1.665022 15 6 0 1.474552 1.132855 -0.235785 16 6 0 0.292459 0.708183 -1.026619 17 6 0 0.267841 -0.698302 -1.017447 18 6 0 1.452121 -1.156229 -0.249785 19 1 0 -0.095530 1.354964 -1.814926 20 1 0 -0.177824 -1.337404 -1.781821 21 8 0 1.961364 2.210726 0.073934 22 8 0 1.916436 -2.248015 0.048186 23 8 0 2.147521 -0.020788 0.213845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2524500 0.8635542 0.6529105 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8894410378 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.012271 0.001019 -0.008216 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509784726099E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126823 0.002254373 -0.000219565 2 6 0.003310603 0.000116546 -0.001031665 3 6 -0.002946961 0.000905230 0.000472680 4 6 -0.000932580 -0.000625582 0.002028561 5 6 0.002378761 0.000129180 -0.003927633 6 6 0.000059018 -0.001686633 0.001555255 7 1 -0.000265634 0.000288944 0.000456076 8 1 0.000216351 -0.000251030 -0.000194350 9 1 -0.001469056 -0.000579968 -0.000202508 10 1 -0.000134950 -0.000310690 0.000473411 11 1 0.000207517 0.000124632 -0.000539929 12 1 -0.000397461 -0.000322766 0.000542107 13 1 -0.000316652 -0.000210195 0.000507363 14 1 -0.000295584 0.000075721 0.000199801 15 6 0.003412545 -0.001398243 -0.001371542 16 6 -0.003589435 -0.002862989 0.001196497 17 6 -0.003195641 0.003216578 0.002561265 18 6 0.002443043 0.002161761 -0.003597061 19 1 -0.001167135 -0.000825632 0.001362337 20 1 -0.000371552 0.000389905 0.001549584 21 8 -0.001006365 0.005398387 0.000693417 22 8 -0.001003721 -0.006725216 0.001062348 23 8 0.005191713 0.000737688 -0.003576449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725216 RMS 0.002003821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006671522 RMS 0.001278628 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 14 21 31 32 35 36 39 40 43 44 47 48 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07386 0.00015 0.00199 0.00520 0.00852 Eigenvalues --- 0.01127 0.01376 0.01826 0.01980 0.02373 Eigenvalues --- 0.02609 0.02697 0.03216 0.03470 0.03574 Eigenvalues --- 0.03798 0.03942 0.04728 0.05090 0.05261 Eigenvalues --- 0.05680 0.06737 0.06907 0.07363 0.07560 Eigenvalues --- 0.08149 0.08783 0.09016 0.09514 0.10555 Eigenvalues --- 0.11140 0.12422 0.13049 0.15073 0.15197 Eigenvalues --- 0.15767 0.20605 0.23471 0.24949 0.25553 Eigenvalues --- 0.29739 0.30979 0.31300 0.31567 0.31680 Eigenvalues --- 0.31884 0.32284 0.33377 0.33614 0.33836 Eigenvalues --- 0.33864 0.33887 0.34044 0.36684 0.37740 Eigenvalues --- 0.41267 0.43471 0.47668 0.54275 0.57676 Eigenvalues --- 0.65308 0.94976 1.04508 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D67 1 0.57416 0.56384 -0.14788 0.14561 -0.12547 D75 R2 R13 D83 D47 1 -0.12212 0.12205 -0.11987 0.11913 0.11624 RFO step: Lambda0=1.603686910D-05 Lambda=-1.27470897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04402990 RMS(Int)= 0.00151254 Iteration 2 RMS(Cart)= 0.00186660 RMS(Int)= 0.00044847 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00044847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 -0.00049 0.00000 -0.00460 -0.00457 2.62950 R2 2.64387 -0.00259 0.00000 -0.00273 -0.00278 2.64109 R3 2.08133 -0.00060 0.00000 -0.00162 -0.00162 2.07971 R4 2.81060 0.00339 0.00000 0.00274 0.00288 2.81347 R5 2.08283 0.00026 0.00000 -0.00003 -0.00003 2.08280 R6 4.08694 -0.00006 0.00000 -0.02047 -0.02047 4.06647 R7 2.87748 0.00022 0.00000 -0.00120 -0.00109 2.87639 R8 2.12406 0.00157 0.00000 0.00704 0.00704 2.13111 R9 2.12147 0.00013 0.00000 -0.00367 -0.00367 2.11780 R10 2.80957 0.00373 0.00000 0.01287 0.01283 2.82240 R11 2.12903 -0.00018 0.00000 -0.00147 -0.00147 2.12756 R12 2.11972 0.00038 0.00000 0.00352 0.00352 2.12324 R13 2.63858 -0.00197 0.00000 -0.01269 -0.01277 2.62581 R14 2.08298 0.00010 0.00000 0.00063 0.00063 2.08362 R15 4.07015 0.00020 0.00000 0.07467 0.07464 4.14479 R16 2.08097 -0.00074 0.00000 -0.00131 -0.00131 2.07967 R17 2.80490 0.00498 0.00000 0.02856 0.02867 2.83356 R18 2.31035 -0.00530 0.00000 -0.00602 -0.00602 2.30434 R19 2.66307 0.00016 0.00000 -0.00093 -0.00075 2.66232 R20 2.65834 0.00124 0.00000 -0.00631 -0.00648 2.65186 R21 2.06170 0.00187 0.00000 0.00831 0.00831 2.07000 R22 2.80389 0.00468 0.00000 0.01816 0.01798 2.82187 R23 2.06261 0.00150 0.00000 0.00397 0.00397 2.06657 R24 2.31163 -0.00667 0.00000 -0.00841 -0.00841 2.30322 R25 2.66428 -0.00042 0.00000 0.00041 0.00042 2.66470 A1 2.06499 0.00062 0.00000 -0.00039 -0.00065 2.06434 A2 2.10610 -0.00031 0.00000 0.00143 0.00158 2.10768 A3 2.09954 -0.00031 0.00000 -0.00127 -0.00113 2.09840 A4 2.10454 -0.00014 0.00000 -0.00700 -0.00768 2.09686 A5 2.09318 -0.00002 0.00000 0.00086 0.00082 2.09400 A6 1.68256 -0.00042 0.00000 0.00066 0.00115 1.68371 A7 2.02518 0.00006 0.00000 0.00263 0.00329 2.02847 A8 1.63648 0.00088 0.00000 0.02569 0.02532 1.66180 A9 1.71777 -0.00015 0.00000 -0.01682 -0.01688 1.70089 A10 1.98438 -0.00102 0.00000 0.00269 0.00059 1.98497 A11 1.87692 0.00059 0.00000 -0.00877 -0.00822 1.86870 A12 1.92033 0.00031 0.00000 -0.00157 -0.00087 1.91946 A13 1.89914 0.00031 0.00000 -0.00161 -0.00102 1.89812 A14 1.92099 0.00015 0.00000 0.00556 0.00619 1.92719 A15 1.85709 -0.00028 0.00000 0.00342 0.00309 1.86019 A16 1.97741 -0.00026 0.00000 0.00561 0.00333 1.98074 A17 1.90779 -0.00041 0.00000 -0.00593 -0.00537 1.90242 A18 1.92033 0.00000 0.00000 -0.00342 -0.00268 1.91766 A19 1.87132 0.00020 0.00000 0.00850 0.00923 1.88055 A20 1.92119 0.00061 0.00000 -0.00007 0.00060 1.92179 A21 1.86155 -0.00014 0.00000 -0.00513 -0.00550 1.85605 A22 2.07928 -0.00014 0.00000 0.01888 0.01761 2.09689 A23 2.03132 0.00035 0.00000 0.00482 0.00486 2.03618 A24 1.66719 0.00034 0.00000 -0.03656 -0.03672 1.63046 A25 2.09845 -0.00023 0.00000 -0.00214 -0.00255 2.09591 A26 1.69934 -0.00018 0.00000 -0.01218 -0.01154 1.68780 A27 1.70560 -0.00011 0.00000 -0.00449 -0.00452 1.70109 A28 2.05806 0.00086 0.00000 0.00782 0.00746 2.06552 A29 2.10180 -0.00039 0.00000 -0.00529 -0.00508 2.09672 A30 2.11053 -0.00047 0.00000 -0.00219 -0.00203 2.10850 A31 2.35228 0.00010 0.00000 -0.00094 -0.00060 2.35168 A32 1.89240 0.00346 0.00000 0.01941 0.01836 1.91077 A33 2.03841 -0.00356 0.00000 -0.01810 -0.01775 2.02065 A34 1.76899 0.00115 0.00000 0.00908 0.00942 1.77841 A35 1.86484 -0.00009 0.00000 0.01533 0.01517 1.88002 A36 1.54593 -0.00028 0.00000 0.01671 0.01669 1.56262 A37 1.87185 -0.00191 0.00000 -0.01212 -0.01258 1.85927 A38 2.09276 0.00103 0.00000 0.00241 0.00227 2.09503 A39 2.20336 0.00064 0.00000 -0.01098 -0.01131 2.19205 A40 1.89057 -0.00033 0.00000 -0.01578 -0.01603 1.87454 A41 1.72188 0.00073 0.00000 0.01757 0.01781 1.73968 A42 1.54835 0.00010 0.00000 -0.02091 -0.02101 1.52734 A43 1.87337 -0.00171 0.00000 -0.00339 -0.00363 1.86974 A44 2.19940 0.00049 0.00000 0.00277 0.00241 2.20181 A45 2.10309 0.00110 0.00000 0.01218 0.01252 2.11561 A46 2.35243 0.00005 0.00000 0.00215 0.00270 2.35514 A47 1.89153 0.00363 0.00000 0.01905 0.01761 1.90914 A48 2.03921 -0.00368 0.00000 -0.02132 -0.02073 2.01847 A49 1.89528 -0.00346 0.00000 -0.02194 -0.02334 1.87194 D1 0.56725 0.00055 0.00000 0.01303 0.01270 0.57994 D2 -2.95475 0.00025 0.00000 0.00299 0.00280 -2.95195 D3 -1.14709 -0.00019 0.00000 -0.01626 -0.01622 -1.16331 D4 -2.74346 0.00046 0.00000 0.01136 0.01119 -2.73227 D5 0.01773 0.00016 0.00000 0.00132 0.00129 0.01902 D6 1.82539 -0.00029 0.00000 -0.01793 -0.01773 1.80766 D7 -0.01837 0.00005 0.00000 0.01031 0.01045 -0.00792 D8 2.95363 0.00001 0.00000 0.01239 0.01259 2.96622 D9 -2.99151 0.00014 0.00000 0.01170 0.01168 -2.97983 D10 -0.01951 0.00010 0.00000 0.01378 0.01382 -0.00569 D11 -0.46476 -0.00029 0.00000 -0.08199 -0.08202 -0.54678 D12 1.63897 -0.00013 0.00000 -0.08843 -0.08862 1.55034 D13 -2.62845 0.00003 0.00000 -0.09006 -0.08994 -2.71839 D14 3.04308 0.00001 0.00000 -0.07205 -0.07207 2.97100 D15 -1.13638 0.00018 0.00000 -0.07849 -0.07868 -1.21506 D16 0.87939 0.00034 0.00000 -0.08013 -0.08000 0.79939 D17 1.27555 -0.00027 0.00000 -0.06669 -0.06666 1.20889 D18 -2.90391 -0.00011 0.00000 -0.07314 -0.07327 -2.97718 D19 -0.88814 0.00005 0.00000 -0.07477 -0.07459 -0.96273 D20 -0.89712 0.00097 0.00000 -0.00631 -0.00608 -0.90320 D21 1.06004 -0.00069 0.00000 -0.01070 -0.01074 1.04930 D22 -2.99580 -0.00013 0.00000 -0.01322 -0.01319 -3.00899 D23 -3.01529 0.00102 0.00000 -0.00370 -0.00299 -3.01828 D24 -1.05813 -0.00063 0.00000 -0.00809 -0.00765 -1.06577 D25 1.16922 -0.00008 0.00000 -0.01061 -0.01010 1.15912 D26 1.22541 0.00081 0.00000 -0.00900 -0.00864 1.21677 D27 -3.10061 -0.00085 0.00000 -0.01340 -0.01330 -3.11391 D28 -0.87326 -0.00029 0.00000 -0.01592 -0.01575 -0.88901 D29 -0.12821 0.00065 0.00000 0.12168 0.12158 -0.00663 D30 1.95740 0.00044 0.00000 0.13196 0.13169 2.08910 D31 -2.28708 0.00004 0.00000 0.12031 0.12042 -2.16665 D32 -2.21939 0.00033 0.00000 0.13219 0.13232 -2.08706 D33 -0.13377 0.00013 0.00000 0.14248 0.14243 0.00866 D34 1.90493 -0.00027 0.00000 0.13082 0.13116 2.03610 D35 2.03512 0.00041 0.00000 0.12589 0.12570 2.16082 D36 -2.16245 0.00021 0.00000 0.13618 0.13581 -2.02664 D37 -0.12375 -0.00020 0.00000 0.12452 0.12454 0.00080 D38 0.66071 -0.00046 0.00000 -0.10654 -0.10680 0.55391 D39 -2.88362 -0.00054 0.00000 -0.05151 -0.05136 -2.93499 D40 -1.11280 -0.00042 0.00000 -0.07486 -0.07483 -1.18763 D41 -1.44568 0.00008 0.00000 -0.10840 -0.10850 -1.55418 D42 1.29318 0.00000 0.00000 -0.05337 -0.05307 1.24011 D43 3.06400 0.00012 0.00000 -0.07672 -0.07654 2.98746 D44 2.81911 -0.00019 0.00000 -0.10700 -0.10743 2.71168 D45 -0.72523 -0.00027 0.00000 -0.05197 -0.05199 -0.77722 D46 1.04560 -0.00015 0.00000 -0.07532 -0.07546 0.97013 D47 -0.60748 -0.00012 0.00000 0.03582 0.03625 -0.57123 D48 2.70460 -0.00009 0.00000 0.03404 0.03439 2.73899 D49 2.95260 -0.00017 0.00000 -0.02325 -0.02303 2.92957 D50 -0.01850 -0.00014 0.00000 -0.02503 -0.02489 -0.04339 D51 1.14749 0.00013 0.00000 -0.00966 -0.00980 1.13769 D52 -1.82361 0.00016 0.00000 -0.01144 -0.01166 -1.83527 D53 1.15323 0.00042 0.00000 -0.00032 -0.00071 1.15252 D54 3.10080 -0.00125 0.00000 -0.00137 -0.00220 3.09860 D55 -1.07632 -0.00007 0.00000 0.00868 0.00801 -1.06832 D56 -0.94774 0.00053 0.00000 -0.00985 -0.00984 -0.95758 D57 0.99982 -0.00114 0.00000 -0.01090 -0.01133 0.98850 D58 3.10589 0.00003 0.00000 -0.00085 -0.00112 3.10477 D59 -3.07700 0.00083 0.00000 -0.00363 -0.00349 -3.08048 D60 -1.12943 -0.00084 0.00000 -0.00468 -0.00497 -1.13440 D61 0.97663 0.00034 0.00000 0.00537 0.00523 0.98187 D62 -1.18917 -0.00028 0.00000 0.08954 0.08954 -1.09964 D63 -3.14102 -0.00001 0.00000 0.07302 0.07331 -3.06771 D64 0.46798 0.00033 0.00000 0.11528 0.11555 0.58353 D65 1.96808 -0.00051 0.00000 0.05839 0.05854 2.02662 D66 0.01623 -0.00025 0.00000 0.04187 0.04231 0.05854 D67 -2.65795 0.00010 0.00000 0.08413 0.08455 -2.57340 D68 -0.00123 0.00004 0.00000 -0.08355 -0.08318 -0.08441 D69 -3.13037 -0.00017 0.00000 -0.10842 -0.10773 3.04508 D70 -0.06568 -0.00010 0.00000 0.01472 0.01461 -0.05107 D71 -1.90930 -0.00005 0.00000 0.00286 0.00269 -1.90661 D72 1.71823 0.00001 0.00000 -0.02462 -0.02500 1.69323 D73 1.81973 0.00037 0.00000 0.02640 0.02628 1.84601 D74 -0.02389 0.00042 0.00000 0.01453 0.01435 -0.00954 D75 -2.67955 0.00048 0.00000 -0.01295 -0.01333 -2.69288 D76 -1.82740 0.00006 0.00000 -0.01472 -0.01435 -1.84175 D77 2.61216 0.00011 0.00000 -0.02658 -0.02627 2.58589 D78 -0.04350 0.00017 0.00000 -0.05406 -0.05395 -0.09745 D79 1.19893 0.00068 0.00000 -0.08348 -0.08355 1.11538 D80 -1.93750 0.00026 0.00000 -0.05429 -0.05453 -1.99203 D81 -3.12299 0.00011 0.00000 -0.09461 -0.09497 3.06522 D82 0.02377 -0.00031 0.00000 -0.06542 -0.06596 -0.04219 D83 -0.43524 -0.00009 0.00000 -0.07175 -0.07200 -0.50724 D84 2.71152 -0.00050 0.00000 -0.04255 -0.04299 2.66854 D85 -0.01354 0.00016 0.00000 0.09229 0.09189 0.07835 D86 3.13216 -0.00017 0.00000 0.11546 0.11462 -3.03641 Item Value Threshold Converged? Maximum Force 0.006672 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.223099 0.001800 NO RMS Displacement 0.044038 0.001200 NO Predicted change in Energy=-8.909043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919849 -0.719186 -1.416852 2 6 0 -1.344044 -1.358142 -0.255824 3 6 0 -2.401722 -0.742867 0.592325 4 6 0 -2.400239 0.779016 0.565412 5 6 0 -1.330376 1.358005 -0.301108 6 6 0 -0.908581 0.678223 -1.437220 7 1 0 -0.453052 -1.289028 -2.234505 8 1 0 -1.197627 -2.444400 -0.140117 9 1 0 -3.394003 -1.111413 0.203308 10 1 0 -3.392082 1.139659 0.173321 11 1 0 -1.148770 2.441370 -0.205871 12 1 0 -0.427717 1.214770 -2.269095 13 1 0 -2.309186 1.179434 1.611254 14 1 0 -2.312804 -1.115390 1.645542 15 6 0 1.481235 -1.121132 0.157441 16 6 0 0.295615 -0.721823 0.984019 17 6 0 0.286431 0.681053 1.017357 18 6 0 1.465460 1.147433 0.228539 19 1 0 -0.063616 -1.380912 1.781800 20 1 0 -0.154763 1.304940 1.799684 21 8 0 1.926818 -2.181164 -0.248425 22 8 0 1.893117 2.234451 -0.119321 23 8 0 2.198924 0.030407 -0.221643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391471 0.000000 3 C 2.496659 1.488826 0.000000 4 C 2.892323 2.521392 1.522121 0.000000 5 C 2.393354 2.716559 2.521838 1.493550 0.000000 6 C 1.397603 2.394182 2.892753 2.499147 1.389519 7 H 1.100534 2.171133 3.476575 3.988467 3.393303 8 H 2.164157 1.102171 2.209418 3.512044 3.808126 9 H 2.983320 2.115185 1.127733 2.166197 3.257455 10 H 3.477915 3.258471 2.168014 1.125857 2.126826 11 H 3.392344 3.804855 3.513741 2.219115 1.102602 12 H 2.169954 3.393050 3.989582 3.480683 2.169858 13 H 3.834637 3.294962 2.177618 1.123571 2.155709 14 H 3.387559 2.147700 1.120689 2.182452 3.297316 15 C 2.899166 2.865163 3.925501 4.340833 3.776446 16 C 2.691011 2.151881 2.725710 3.113740 2.936168 17 C 3.056331 2.904782 3.071542 2.726178 2.193327 18 C 3.446923 3.795501 4.319800 3.897799 2.853343 19 H 3.376743 2.406642 2.699757 3.406566 3.666722 20 H 3.876667 3.568124 3.271094 2.615757 2.407947 21 O 3.406775 3.372827 4.638084 5.305508 4.810178 22 O 4.280226 4.837827 5.274136 4.584763 3.345462 23 O 3.423033 3.805503 4.735656 4.725692 3.771576 6 7 8 9 10 6 C 0.000000 7 H 2.171001 0.000000 8 H 3.393641 2.505142 0.000000 9 H 3.474399 3.824091 2.592076 0.000000 10 H 2.995754 4.509328 4.214184 2.251273 0.000000 11 H 2.163931 4.302935 4.886456 4.222649 2.621200 12 H 1.100513 2.504165 4.302886 4.508077 3.841679 13 H 3.392064 4.932382 4.175528 2.899504 1.800527 14 H 3.833055 4.306227 2.489671 1.802510 2.901297 15 C 3.389962 3.080756 3.002645 4.875463 5.372210 16 C 3.045097 3.352777 2.541795 3.791381 4.209686 17 C 2.730020 3.873327 3.648374 4.173872 3.801865 18 C 2.937853 3.960254 4.486558 5.358862 4.857862 19 H 3.913578 4.036187 2.471993 3.695367 4.474279 20 H 3.382094 4.805447 4.348326 4.345095 3.626653 21 O 4.198669 3.225554 3.137385 5.446060 6.284619 22 O 3.465287 4.732168 5.607564 6.265184 5.405325 23 O 3.399100 3.581269 4.203317 5.724086 5.713649 11 12 13 14 15 11 H 0.000000 12 H 2.506264 0.000000 13 H 2.498197 4.312572 0.000000 14 H 4.175314 4.930272 2.295084 0.000000 15 C 4.443010 3.871512 4.666205 4.075440 0.000000 16 C 3.675306 3.854394 3.285299 2.719624 1.499458 17 C 2.579691 3.405236 2.708935 3.221467 2.326990 18 C 2.949099 3.134777 4.020059 4.626397 2.269733 19 H 4.442773 4.824923 3.409845 2.268902 2.256677 20 H 2.510333 4.078921 2.166286 3.246367 3.355485 21 O 5.552376 4.599925 5.718021 4.764177 1.219402 22 O 3.050145 3.323785 4.665544 5.659147 3.392076 23 O 4.125536 3.534687 5.000283 5.015468 1.408838 16 17 18 19 20 16 C 0.000000 17 C 1.403302 0.000000 18 C 2.330967 1.493269 0.000000 19 H 1.095399 2.226792 3.338146 0.000000 20 H 2.230677 1.093583 2.262395 2.687457 0.000000 21 O 2.511856 3.533463 3.394099 2.953650 4.547599 22 O 3.536796 2.507293 1.218813 4.529228 2.956414 23 O 2.375301 2.369829 1.410099 3.335370 3.354108 21 22 23 21 O 0.000000 22 O 4.417630 0.000000 23 O 2.228409 2.227509 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 -0.865105 0.756877 1.408688 2 6 0 -1.327049 1.364778 0.245393 3 6 0 -2.407666 0.724792 -0.554162 4 6 0 -2.399338 -0.795904 -0.488819 5 6 0 -1.301255 -1.349284 0.358928 6 6 0 -0.847691 -0.639521 1.464042 7 1 0 -0.375840 1.348790 2.196999 8 1 0 -1.188531 2.448206 0.097820 9 1 0 -3.389068 1.099941 -0.144411 10 1 0 -3.377323 -1.149626 -0.057566 11 1 0 -1.118352 -2.434136 0.285612 12 1 0 -0.339551 -1.153228 2.294120 13 1 0 -2.338650 -1.222470 -1.526494 14 1 0 -2.352396 1.070720 -1.618691 15 6 0 1.485223 1.126341 -0.247999 16 6 0 0.276528 0.702391 -1.027548 17 6 0 0.271885 -0.700901 -1.025093 18 6 0 1.476266 -1.143336 -0.261176 19 1 0 -0.109480 1.339853 -1.830379 20 1 0 -0.190498 -1.345863 -1.777522 21 8 0 1.938782 2.197755 0.117099 22 8 0 1.918636 -2.219799 0.100820 23 8 0 2.218695 -0.012905 0.137954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625303 0.8515154 0.6490413 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2240996213 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001879 -0.000219 -0.001057 Ang= -0.25 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) = -0.505798503979E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217958 -0.002216110 0.000126782 2 6 0.000781501 -0.001163109 -0.001511312 3 6 -0.001897438 -0.000440369 -0.001663617 4 6 0.002083459 0.001527822 -0.000449265 5 6 -0.002191936 -0.000555034 0.001369263 6 6 -0.000311716 0.002357512 0.000465818 7 1 0.000143815 -0.000169737 -0.000022605 8 1 -0.000327614 -0.000394914 -0.000312901 9 1 0.000304676 -0.000016568 0.000736817 10 1 0.000345395 0.000330038 -0.000382627 11 1 -0.000795028 -0.000438643 0.000027285 12 1 0.000147791 0.000242759 -0.000062878 13 1 -0.000218131 0.000002168 -0.000737624 14 1 0.000014531 0.000348620 0.001030498 15 6 -0.002480190 -0.000032383 0.001641484 16 6 0.008395782 -0.001492062 0.000406765 17 6 0.004375077 0.002583646 -0.001126749 18 6 -0.003781692 -0.001543532 0.000038682 19 1 -0.001117849 -0.000253729 -0.002610313 20 1 0.001472635 0.000272804 -0.000982936 21 8 0.000710913 -0.002893392 0.001188582 22 8 0.001650225 0.004585005 0.001401191 23 8 -0.007086250 -0.000640791 0.001429660 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395782 RMS 0.001960227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006019913 RMS 0.001149333 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 8 9 10 12 13 22 24 25 26 29 30 31 32 33 34 35 36 40 42 43 44 45 46 47 48 49 50 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07507 0.00126 0.00273 0.00776 0.00858 Eigenvalues --- 0.01120 0.01351 0.01790 0.01985 0.02369 Eigenvalues --- 0.02609 0.02669 0.03226 0.03467 0.03584 Eigenvalues --- 0.03818 0.03908 0.04716 0.05085 0.05249 Eigenvalues --- 0.05647 0.06736 0.06937 0.07346 0.07545 Eigenvalues --- 0.08146 0.08780 0.09003 0.09529 0.10569 Eigenvalues --- 0.11210 0.12424 0.13160 0.15118 0.15219 Eigenvalues --- 0.15773 0.20654 0.23483 0.24943 0.25579 Eigenvalues --- 0.29857 0.30995 0.31305 0.31566 0.31626 Eigenvalues --- 0.31952 0.32372 0.33380 0.33655 0.33840 Eigenvalues --- 0.33872 0.33887 0.34094 0.36942 0.37768 Eigenvalues --- 0.41319 0.43400 0.47729 0.54286 0.57674 Eigenvalues --- 0.65312 0.94981 1.04558 Eigenvectors required to have negative eigenvalues: R15 R6 R20 D77 D75 1 0.56864 0.56527 -0.14517 0.14106 -0.12819 R2 R13 D38 D83 D67 1 0.12401 -0.12127 -0.12104 0.12059 -0.11942 RFO step: Lambda0=5.868381330D-05 Lambda=-1.63767889D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02507625 RMS(Int)= 0.00076051 Iteration 2 RMS(Cart)= 0.00102750 RMS(Int)= 0.00016901 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00016901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62950 -0.00026 0.00000 0.00318 0.00314 2.63264 R2 2.64109 0.00268 0.00000 -0.00050 -0.00059 2.64050 R3 2.07971 0.00017 0.00000 0.00020 0.00020 2.07990 R4 2.81347 0.00147 0.00000 0.00346 0.00346 2.81694 R5 2.08280 0.00031 0.00000 0.00043 0.00043 2.08323 R6 4.06647 0.00133 0.00000 0.01366 0.01365 4.08012 R7 2.87639 0.00105 0.00000 0.00165 0.00179 2.87818 R8 2.13111 -0.00052 0.00000 -0.00270 -0.00270 2.12841 R9 2.11780 0.00085 0.00000 0.00305 0.00305 2.12084 R10 2.82240 -0.00270 0.00000 -0.00571 -0.00561 2.81679 R11 2.12756 -0.00007 0.00000 0.00038 0.00038 2.12794 R12 2.12324 -0.00070 0.00000 -0.00214 -0.00214 2.12110 R13 2.62581 -0.00005 0.00000 0.00611 0.00606 2.63187 R14 2.08362 -0.00056 0.00000 -0.00059 -0.00059 2.08303 R15 4.14479 0.00109 0.00000 -0.04843 -0.04845 4.09634 R16 2.07967 0.00023 0.00000 0.00022 0.00022 2.07989 R17 2.83356 -0.00602 0.00000 -0.01776 -0.01780 2.81577 R18 2.30434 0.00238 0.00000 0.00201 0.00201 2.30634 R19 2.66232 -0.00058 0.00000 0.00008 0.00003 2.66235 R20 2.65186 0.00311 0.00000 0.00982 0.00980 2.66166 R21 2.07000 -0.00138 0.00000 -0.00412 -0.00412 2.06588 R22 2.82187 -0.00530 0.00000 -0.00845 -0.00840 2.81347 R23 2.06657 -0.00114 0.00000 -0.00147 -0.00147 2.06510 R24 2.30322 0.00427 0.00000 0.00320 0.00320 2.30642 R25 2.66470 0.00002 0.00000 -0.00165 -0.00165 2.66305 A1 2.06434 -0.00040 0.00000 -0.00109 -0.00104 2.06329 A2 2.10768 0.00007 0.00000 -0.00082 -0.00083 2.10685 A3 2.09840 0.00035 0.00000 0.00194 0.00191 2.10031 A4 2.09686 -0.00059 0.00000 -0.00295 -0.00298 2.09389 A5 2.09400 0.00027 0.00000 0.00004 -0.00007 2.09394 A6 1.68371 -0.00020 0.00000 0.00254 0.00261 1.68632 A7 2.02847 0.00026 0.00000 -0.00013 -0.00004 2.02843 A8 1.66180 0.00032 0.00000 -0.00393 -0.00408 1.65772 A9 1.70089 0.00004 0.00000 0.00939 0.00946 1.71034 A10 1.98497 -0.00011 0.00000 -0.00219 -0.00229 1.98268 A11 1.86870 0.00011 0.00000 0.00645 0.00647 1.87516 A12 1.91946 0.00046 0.00000 0.00148 0.00147 1.92093 A13 1.89812 0.00021 0.00000 0.00493 0.00495 1.90307 A14 1.92719 -0.00054 0.00000 -0.00792 -0.00790 1.91928 A15 1.86019 -0.00011 0.00000 -0.00221 -0.00222 1.85796 A16 1.98074 0.00078 0.00000 0.00078 0.00081 1.98155 A17 1.90242 0.00003 0.00000 0.00124 0.00125 1.90366 A18 1.91766 -0.00005 0.00000 0.00137 0.00133 1.91899 A19 1.88055 -0.00063 0.00000 -0.00495 -0.00497 1.87558 A20 1.92179 -0.00029 0.00000 0.00023 0.00023 1.92203 A21 1.85605 0.00011 0.00000 0.00127 0.00127 1.85732 A22 2.09689 -0.00007 0.00000 -0.00390 -0.00405 2.09284 A23 2.03618 -0.00028 0.00000 -0.00531 -0.00551 2.03067 A24 1.63046 0.00084 0.00000 0.02066 0.02060 1.65106 A25 2.09591 0.00022 0.00000 -0.00155 -0.00174 2.09417 A26 1.68780 -0.00038 0.00000 0.00211 0.00213 1.68993 A27 1.70109 -0.00010 0.00000 0.00827 0.00838 1.70947 A28 2.06552 0.00029 0.00000 -0.00183 -0.00180 2.06372 A29 2.09672 0.00004 0.00000 0.00319 0.00317 2.09989 A30 2.10850 -0.00031 0.00000 -0.00149 -0.00151 2.10699 A31 2.35168 -0.00007 0.00000 -0.00009 0.00024 2.35192 A32 1.91077 -0.00311 0.00000 -0.00687 -0.00769 1.90308 A33 2.02065 0.00318 0.00000 0.00720 0.00753 2.02818 A34 1.77841 -0.00075 0.00000 -0.02311 -0.02287 1.75554 A35 1.88002 -0.00010 0.00000 -0.00224 -0.00242 1.87760 A36 1.56262 -0.00010 0.00000 -0.01469 -0.01458 1.54804 A37 1.85927 0.00136 0.00000 0.00754 0.00713 1.86641 A38 2.09503 -0.00080 0.00000 0.00570 0.00534 2.10037 A39 2.19205 -0.00015 0.00000 0.00838 0.00827 2.20032 A40 1.87454 -0.00029 0.00000 0.00309 0.00283 1.87736 A41 1.73968 -0.00034 0.00000 0.00154 0.00176 1.74144 A42 1.52734 0.00039 0.00000 0.01816 0.01819 1.54553 A43 1.86974 0.00098 0.00000 -0.00105 -0.00129 1.86845 A44 2.20181 -0.00011 0.00000 -0.00032 -0.00040 2.20141 A45 2.11561 -0.00085 0.00000 -0.01027 -0.01026 2.10536 A46 2.35514 0.00001 0.00000 -0.00268 -0.00255 2.35259 A47 1.90914 -0.00336 0.00000 -0.00569 -0.00650 1.90265 A48 2.01847 0.00337 0.00000 0.00934 0.00947 2.02794 A49 1.87194 0.00419 0.00000 0.01332 0.01223 1.88417 D1 0.57994 -0.00018 0.00000 0.00618 0.00619 0.58613 D2 -2.95195 -0.00031 0.00000 -0.00277 -0.00272 -2.95467 D3 -1.16331 -0.00032 0.00000 0.00989 0.01004 -1.15326 D4 -2.73227 -0.00005 0.00000 0.00661 0.00658 -2.72569 D5 0.01902 -0.00017 0.00000 -0.00234 -0.00233 0.01669 D6 1.80766 -0.00018 0.00000 0.01032 0.01044 1.81810 D7 -0.00792 -0.00005 0.00000 0.00501 0.00505 -0.00287 D8 2.96622 0.00008 0.00000 0.00399 0.00397 2.97019 D9 -2.97983 -0.00016 0.00000 0.00485 0.00493 -2.97489 D10 -0.00569 -0.00003 0.00000 0.00383 0.00385 -0.00183 D11 -0.54678 -0.00017 0.00000 -0.00772 -0.00774 -0.55452 D12 1.55034 0.00011 0.00000 0.00153 0.00153 1.55187 D13 -2.71839 0.00027 0.00000 0.00321 0.00322 -2.71517 D14 2.97100 -0.00006 0.00000 0.00083 0.00082 2.97183 D15 -1.21506 0.00021 0.00000 0.01009 0.01009 -1.20497 D16 0.79939 0.00038 0.00000 0.01177 0.01178 0.81117 D17 1.20889 -0.00032 0.00000 -0.00772 -0.00774 1.20115 D18 -2.97718 -0.00005 0.00000 0.00154 0.00153 -2.97565 D19 -0.96273 0.00012 0.00000 0.00321 0.00322 -0.95951 D20 -0.90320 -0.00099 0.00000 -0.02601 -0.02575 -0.92895 D21 1.04930 0.00017 0.00000 -0.02835 -0.02835 1.02095 D22 -3.00899 -0.00006 0.00000 -0.02568 -0.02570 -3.03469 D23 -3.01828 -0.00041 0.00000 -0.02270 -0.02239 -3.04067 D24 -1.06577 0.00075 0.00000 -0.02504 -0.02500 -1.09077 D25 1.15912 0.00052 0.00000 -0.02237 -0.02235 1.13678 D26 1.21677 -0.00074 0.00000 -0.02341 -0.02316 1.19362 D27 -3.11391 0.00041 0.00000 -0.02575 -0.02576 -3.13967 D28 -0.88901 0.00019 0.00000 -0.02308 -0.02311 -0.91212 D29 -0.00663 0.00009 0.00000 -0.00209 -0.00208 -0.00871 D30 2.08910 -0.00018 0.00000 -0.00700 -0.00699 2.08211 D31 -2.16665 -0.00006 0.00000 -0.00400 -0.00400 -2.17065 D32 -2.08706 -0.00014 0.00000 -0.01226 -0.01226 -2.09932 D33 0.00866 -0.00041 0.00000 -0.01717 -0.01716 -0.00850 D34 2.03610 -0.00028 0.00000 -0.01417 -0.01417 2.02193 D35 2.16082 0.00019 0.00000 -0.00799 -0.00798 2.15284 D36 -2.02664 -0.00008 0.00000 -0.01290 -0.01289 -2.03953 D37 0.00080 0.00005 0.00000 -0.00990 -0.00990 -0.00910 D38 0.55391 0.00004 0.00000 0.01332 0.01329 0.56721 D39 -2.93499 -0.00029 0.00000 -0.02020 -0.02013 -2.95511 D40 -1.18763 -0.00001 0.00000 -0.00090 -0.00084 -1.18848 D41 -1.55418 -0.00006 0.00000 0.01472 0.01467 -1.53951 D42 1.24011 -0.00038 0.00000 -0.01880 -0.01875 1.22136 D43 2.98746 -0.00010 0.00000 0.00050 0.00053 2.98799 D44 2.71168 0.00032 0.00000 0.01586 0.01581 2.72749 D45 -0.77722 -0.00001 0.00000 -0.01766 -0.01761 -0.79483 D46 0.97013 0.00027 0.00000 0.00164 0.00167 0.97181 D47 -0.57123 -0.00016 0.00000 -0.01544 -0.01545 -0.58668 D48 2.73899 -0.00033 0.00000 -0.01488 -0.01484 2.72416 D49 2.92957 0.00027 0.00000 0.01999 0.01996 2.94953 D50 -0.04339 0.00010 0.00000 0.02055 0.02058 -0.02282 D51 1.13769 0.00058 0.00000 0.00929 0.00917 1.14686 D52 -1.83527 0.00041 0.00000 0.00985 0.00978 -1.82549 D53 1.15252 -0.00033 0.00000 -0.02952 -0.02949 1.12303 D54 3.09860 0.00051 0.00000 -0.02909 -0.02931 3.06929 D55 -1.06832 -0.00030 0.00000 -0.03630 -0.03637 -1.10468 D56 -0.95758 -0.00036 0.00000 -0.02941 -0.02941 -0.98699 D57 0.98850 0.00049 0.00000 -0.02899 -0.02923 0.95927 D58 3.10477 -0.00033 0.00000 -0.03620 -0.03628 3.06849 D59 -3.08048 -0.00048 0.00000 -0.03010 -0.02997 -3.11046 D60 -1.13440 0.00037 0.00000 -0.02968 -0.02980 -1.16420 D61 0.98187 -0.00045 0.00000 -0.03689 -0.03685 0.94502 D62 -1.09964 -0.00045 0.00000 -0.08189 -0.08198 -1.18162 D63 -3.06771 -0.00052 0.00000 -0.07261 -0.07243 -3.14014 D64 0.58353 -0.00124 0.00000 -0.11176 -0.11170 0.47183 D65 2.02662 -0.00052 0.00000 -0.06120 -0.06118 1.96544 D66 0.05854 -0.00059 0.00000 -0.05192 -0.05162 0.00692 D67 -2.57340 -0.00131 0.00000 -0.09106 -0.09089 -2.66429 D68 -0.08441 0.00061 0.00000 0.07726 0.07731 -0.00710 D69 3.04508 0.00053 0.00000 0.09354 0.09374 3.13882 D70 -0.05107 0.00030 0.00000 0.03195 0.03201 -0.01906 D71 -1.90661 0.00039 0.00000 0.02938 0.02941 -1.87721 D72 1.69323 0.00053 0.00000 0.05819 0.05812 1.75136 D73 1.84601 0.00001 0.00000 0.00817 0.00824 1.85424 D74 -0.00954 0.00010 0.00000 0.00559 0.00563 -0.00391 D75 -2.69288 0.00024 0.00000 0.03440 0.03435 -2.65853 D76 -1.84175 0.00058 0.00000 0.04909 0.04929 -1.79246 D77 2.58589 0.00067 0.00000 0.04652 0.04668 2.63257 D78 -0.09745 0.00081 0.00000 0.07533 0.07540 -0.02205 D79 1.11538 0.00107 0.00000 0.07709 0.07712 1.19250 D80 -1.99203 0.00052 0.00000 0.03844 0.03849 -1.95354 D81 3.06522 0.00092 0.00000 0.08075 0.08051 -3.13745 D82 -0.04219 0.00037 0.00000 0.04210 0.04188 -0.00030 D83 -0.50724 0.00099 0.00000 0.05666 0.05664 -0.45060 D84 2.66854 0.00044 0.00000 0.01801 0.01802 2.68656 D85 0.07835 -0.00054 0.00000 -0.07359 -0.07370 0.00465 D86 -3.03641 -0.00093 0.00000 -0.10374 -0.10405 -3.14045 Item Value Threshold Converged? Maximum Force 0.006020 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.156130 0.001800 NO RMS Displacement 0.024968 0.001200 NO Predicted change in Energy=-8.975299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911877 -0.707995 -1.420991 2 6 0 -1.333548 -1.358941 -0.263717 3 6 0 -2.400128 -0.754336 0.584177 4 6 0 -2.400130 0.768667 0.570142 5 6 0 -1.325683 1.356047 -0.279790 6 6 0 -0.906240 0.689264 -1.428333 7 1 0 -0.443859 -1.270163 -2.243384 8 1 0 -1.185345 -2.446232 -0.158286 9 1 0 -3.390389 -1.125321 0.196473 10 1 0 -3.386613 1.132915 0.167430 11 1 0 -1.164589 2.442243 -0.183482 12 1 0 -0.432113 1.238563 -2.255899 13 1 0 -2.321090 1.161321 1.618685 14 1 0 -2.311537 -1.127871 1.638780 15 6 0 1.463651 -1.134042 0.171024 16 6 0 0.296554 -0.710230 0.994725 17 6 0 0.291468 0.698212 1.005104 18 6 0 1.456940 1.145057 0.193560 19 1 0 -0.087284 -1.361103 1.784760 20 1 0 -0.113979 1.335310 1.795002 21 8 0 1.932526 -2.209326 -0.165805 22 8 0 1.920875 2.229319 -0.120723 23 8 0 2.141559 0.011945 -0.289430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393133 0.000000 3 C 2.497547 1.490659 0.000000 4 C 2.891373 2.521831 1.523068 0.000000 5 C 2.394545 2.715047 2.520832 1.490583 0.000000 6 C 1.397290 2.394591 2.892384 2.496380 1.392725 7 H 1.100638 2.172213 3.476804 3.987449 3.395629 8 H 2.165797 1.102398 2.211212 3.513102 3.806808 9 H 2.988874 2.120600 1.126304 2.169661 3.262978 10 H 3.469344 3.257346 2.169919 1.126056 2.120667 11 H 3.394008 3.805783 3.511977 2.212548 1.102292 12 H 2.171712 3.395349 3.988830 3.475686 2.171928 13 H 3.836646 3.297028 2.178577 1.122438 2.152431 14 H 3.390802 2.151592 1.122302 2.178691 3.289783 15 C 2.891222 2.839701 3.904313 4.325321 3.766186 16 C 2.701110 2.159105 2.728111 3.104756 2.919853 17 C 3.051459 2.912467 3.087355 2.727426 2.167689 18 C 3.413484 3.777027 4.317088 3.893645 2.830471 19 H 3.373921 2.397799 2.675596 3.370530 3.630276 20 H 3.892859 3.603423 3.325537 2.654779 2.402794 21 O 3.452553 3.376386 4.631561 5.308669 4.831232 22 O 4.282873 4.846372 5.298127 4.613229 3.365715 23 O 3.334999 3.735821 4.687995 4.683848 3.718664 6 7 8 9 10 6 C 0.000000 7 H 2.171972 0.000000 8 H 3.394445 2.506107 0.000000 9 H 3.479039 3.828305 2.594779 0.000000 10 H 2.982538 4.499623 4.214494 2.258426 0.000000 11 H 2.165486 4.306345 4.888584 4.222092 2.602858 12 H 1.100632 2.508785 4.306396 4.511482 3.822662 13 H 3.392485 4.934743 4.178754 2.897381 1.800635 14 H 3.831974 4.310413 2.497164 1.801160 2.903758 15 C 3.390984 3.080014 2.974468 4.854114 5.353892 16 C 3.045737 3.368543 2.557178 3.795135 4.200871 17 C 2.712232 3.868835 3.663602 4.187508 3.797228 18 C 2.902224 3.922374 4.472451 5.352684 4.843639 19 H 3.898546 4.044917 2.481667 3.672703 4.440884 20 H 3.381559 4.817247 4.388988 4.398279 3.660613 21 O 4.249047 3.293261 3.126867 5.444239 6.290855 22 O 3.474794 4.726948 5.613447 6.289972 5.427205 23 O 3.323393 3.485129 4.138613 5.668502 5.659150 11 12 13 14 15 11 H 0.000000 12 H 2.506048 0.000000 13 H 2.495208 4.311217 0.000000 14 H 4.169154 4.929580 2.289301 0.000000 15 C 4.452318 3.887561 4.657111 4.050480 0.000000 16 C 3.668951 3.859444 3.277818 2.718707 1.490039 17 C 2.564076 3.383739 2.723308 3.242184 2.329562 18 C 2.949113 3.094691 4.037915 4.632093 2.279220 19 H 4.415881 4.817063 3.373440 2.241207 2.249689 20 H 2.498697 4.064525 2.220968 3.304683 3.350212 21 O 5.588339 4.674179 5.713048 4.736891 1.220464 22 O 3.093438 3.328232 4.707486 5.681539 3.406813 23 O 4.104654 3.463434 4.987705 4.984700 1.408852 16 17 18 19 20 16 C 0.000000 17 C 1.408490 0.000000 18 C 2.330333 1.488825 0.000000 19 H 1.093216 2.234299 3.346249 0.000000 20 H 2.234550 1.092803 2.251355 2.696564 0.000000 21 O 2.504101 3.538061 3.406935 2.933226 4.538434 22 O 3.538869 2.503346 1.220506 4.533729 2.934260 23 O 2.361067 2.360004 1.409228 3.339950 3.344189 21 22 23 21 O 0.000000 22 O 4.438889 0.000000 23 O 2.234508 2.234706 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 -0.852746 0.720772 1.426381 2 6 0 -1.312378 1.360366 0.277261 3 6 0 -2.403842 0.745925 -0.530965 4 6 0 -2.399815 -0.776887 -0.503291 5 6 0 -1.297616 -1.354344 0.317403 6 6 0 -0.843590 -0.676350 1.446060 7 1 0 -0.360248 1.291311 2.228463 8 1 0 -1.170146 2.446965 0.157449 9 1 0 -3.382202 1.118346 -0.115422 10 1 0 -3.372192 -1.139523 -0.066279 11 1 0 -1.137096 -2.441029 0.225777 12 1 0 -0.342207 -1.217171 2.263078 13 1 0 -2.353090 -1.178829 -1.550251 14 1 0 -2.349566 1.110103 -1.591149 15 6 0 1.470176 1.137339 -0.243849 16 6 0 0.278585 0.703692 -1.026331 17 6 0 0.276488 -0.704794 -1.023923 18 6 0 1.468120 -1.141880 -0.245739 19 1 0 -0.131605 1.346609 -1.809609 20 1 0 -0.152264 -1.349836 -1.794839 21 8 0 1.946949 2.216588 0.068307 22 8 0 1.944323 -2.222298 0.063390 23 8 0 2.165019 -0.003039 0.205146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578594 0.8572849 0.6504751 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5434298533 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005204 -0.000362 -0.000387 Ang= -0.60 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) = -0.514781544484E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046198 -0.000107745 0.000118600 2 6 0.000098070 0.000062676 -0.000063469 3 6 -0.000108402 -0.000020379 -0.000218731 4 6 0.000122780 -0.000037174 -0.000083809 5 6 0.000003662 -0.000183044 0.000202247 6 6 -0.000002090 0.000171242 0.000051312 7 1 -0.000010067 0.000009961 -0.000011541 8 1 -0.000034783 -0.000007250 -0.000065193 9 1 0.000089362 0.000009264 0.000067465 10 1 -0.000027149 0.000032628 -0.000045442 11 1 -0.000093785 0.000002869 0.000021279 12 1 0.000008489 -0.000002284 -0.000017079 13 1 0.000003171 -0.000005548 -0.000028643 14 1 0.000034488 0.000008843 0.000065045 15 6 -0.000150024 0.000139038 -0.000023728 16 6 0.000520024 0.000219566 0.000390603 17 6 0.000038947 -0.000144383 -0.000140395 18 6 -0.000215113 -0.000190039 -0.000160106 19 1 -0.000292024 -0.000003569 -0.000234255 20 1 0.000147464 0.000070403 -0.000029088 21 8 0.000201093 -0.000163739 0.000233299 22 8 0.000207449 0.000157918 0.000218497 23 8 -0.000495363 -0.000019255 -0.000246870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520024 RMS 0.000154596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194879 RMS 0.000063511 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07314 0.00118 0.00427 0.00725 0.00900 Eigenvalues --- 0.01149 0.01360 0.01790 0.01984 0.02373 Eigenvalues --- 0.02601 0.02678 0.03211 0.03460 0.03575 Eigenvalues --- 0.03810 0.03906 0.04694 0.05087 0.05253 Eigenvalues --- 0.05656 0.06711 0.06941 0.07351 0.07544 Eigenvalues --- 0.08164 0.08807 0.09017 0.09510 0.10546 Eigenvalues --- 0.11167 0.12400 0.13056 0.15082 0.15190 Eigenvalues --- 0.15766 0.20638 0.23546 0.24950 0.25622 Eigenvalues --- 0.29897 0.30997 0.31307 0.31570 0.31665 Eigenvalues --- 0.31973 0.32400 0.33379 0.33665 0.33841 Eigenvalues --- 0.33872 0.33889 0.34103 0.36927 0.37805 Eigenvalues --- 0.41435 0.43451 0.47822 0.54303 0.57660 Eigenvalues --- 0.65379 0.94986 1.04667 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57235 0.56750 -0.14628 0.13983 -0.12346 R2 R13 D38 D47 D67 1 0.12208 -0.12104 -0.11971 0.11949 -0.11667 RFO step: Lambda0=4.049136271D-08 Lambda=-5.48522240D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01087558 RMS(Int)= 0.00006699 Iteration 2 RMS(Cart)= 0.00008886 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 -0.00012 0.00000 -0.00042 -0.00042 2.63222 R2 2.64050 0.00007 0.00000 -0.00015 -0.00015 2.64034 R3 2.07990 0.00000 0.00000 -0.00007 -0.00007 2.07984 R4 2.81694 -0.00007 0.00000 -0.00069 -0.00069 2.81625 R5 2.08323 0.00000 0.00000 -0.00016 -0.00016 2.08307 R6 4.08012 0.00002 0.00000 0.00601 0.00601 4.08613 R7 2.87818 -0.00004 0.00000 -0.00021 -0.00020 2.87798 R8 2.12841 -0.00010 0.00000 -0.00060 -0.00060 2.12780 R9 2.12084 0.00006 0.00000 0.00023 0.00023 2.12108 R10 2.81679 -0.00018 0.00000 0.00026 0.00026 2.81706 R11 2.12794 0.00005 0.00000 0.00040 0.00040 2.12834 R12 2.12110 -0.00003 0.00000 0.00011 0.00011 2.12121 R13 2.63187 -0.00007 0.00000 0.00038 0.00038 2.63225 R14 2.08303 -0.00001 0.00000 0.00025 0.00025 2.08328 R15 4.09634 -0.00006 0.00000 -0.00999 -0.00999 4.08635 R16 2.07989 0.00002 0.00000 -0.00001 -0.00001 2.07988 R17 2.81577 -0.00019 0.00000 -0.00120 -0.00120 2.81457 R18 2.30634 0.00016 0.00000 0.00030 0.00030 2.30664 R19 2.66235 -0.00011 0.00000 0.00011 0.00010 2.66245 R20 2.66166 -0.00015 0.00000 -0.00073 -0.00074 2.66092 R21 2.06588 -0.00006 0.00000 -0.00052 -0.00052 2.06536 R22 2.81347 -0.00016 0.00000 0.00104 0.00105 2.81452 R23 2.06510 -0.00003 0.00000 0.00029 0.00029 2.06539 R24 2.30642 0.00016 0.00000 0.00015 0.00015 2.30657 R25 2.66305 -0.00008 0.00000 -0.00059 -0.00059 2.66246 A1 2.06329 -0.00002 0.00000 0.00015 0.00015 2.06344 A2 2.10685 0.00002 0.00000 0.00037 0.00037 2.10722 A3 2.10031 0.00000 0.00000 -0.00031 -0.00031 2.10000 A4 2.09389 -0.00002 0.00000 -0.00061 -0.00060 2.09328 A5 2.09394 0.00001 0.00000 -0.00001 -0.00001 2.09393 A6 1.68632 -0.00002 0.00000 0.00226 0.00225 1.68857 A7 2.02843 0.00000 0.00000 0.00037 0.00037 2.02881 A8 1.65772 0.00001 0.00000 -0.00278 -0.00280 1.65492 A9 1.71034 0.00003 0.00000 0.00105 0.00107 1.71142 A10 1.98268 0.00001 0.00000 -0.00064 -0.00065 1.98203 A11 1.87516 -0.00001 0.00000 0.00014 0.00014 1.87531 A12 1.92093 0.00000 0.00000 0.00025 0.00025 1.92118 A13 1.90307 0.00002 0.00000 0.00077 0.00078 1.90385 A14 1.91928 -0.00003 0.00000 -0.00031 -0.00031 1.91897 A15 1.85796 0.00000 0.00000 -0.00016 -0.00016 1.85780 A16 1.98155 0.00002 0.00000 0.00032 0.00032 1.98186 A17 1.90366 0.00002 0.00000 0.00008 0.00009 1.90376 A18 1.91899 -0.00001 0.00000 -0.00019 -0.00020 1.91879 A19 1.87558 -0.00002 0.00000 0.00002 0.00003 1.87561 A20 1.92203 -0.00001 0.00000 -0.00068 -0.00068 1.92135 A21 1.85732 0.00001 0.00000 0.00047 0.00047 1.85779 A22 2.09284 -0.00001 0.00000 -0.00018 -0.00018 2.09267 A23 2.03067 -0.00001 0.00000 -0.00125 -0.00125 2.02942 A24 1.65106 0.00006 0.00000 0.00444 0.00442 1.65548 A25 2.09417 0.00000 0.00000 -0.00016 -0.00017 2.09401 A26 1.68993 -0.00004 0.00000 -0.00108 -0.00109 1.68884 A27 1.70947 0.00001 0.00000 0.00088 0.00090 1.71037 A28 2.06372 -0.00001 0.00000 -0.00063 -0.00063 2.06309 A29 2.09989 -0.00001 0.00000 0.00027 0.00027 2.10016 A30 2.10699 0.00001 0.00000 0.00037 0.00037 2.10736 A31 2.35192 -0.00002 0.00000 0.00005 0.00007 2.35198 A32 1.90308 -0.00008 0.00000 -0.00010 -0.00015 1.90293 A33 2.02818 0.00010 0.00000 0.00003 0.00005 2.02822 A34 1.75554 -0.00008 0.00000 -0.00966 -0.00962 1.74592 A35 1.87760 0.00002 0.00000 0.00002 -0.00005 1.87755 A36 1.54804 -0.00002 0.00000 -0.00140 -0.00137 1.54667 A37 1.86641 0.00005 0.00000 0.00101 0.00099 1.86739 A38 2.10037 0.00000 0.00000 0.00289 0.00286 2.10323 A39 2.20032 -0.00002 0.00000 0.00147 0.00147 2.20179 A40 1.87736 0.00001 0.00000 0.00042 0.00036 1.87773 A41 1.74144 -0.00003 0.00000 0.00364 0.00368 1.74512 A42 1.54553 0.00003 0.00000 0.00071 0.00073 1.54627 A43 1.86845 0.00003 0.00000 -0.00093 -0.00094 1.86751 A44 2.20141 -0.00002 0.00000 0.00017 0.00017 2.20158 A45 2.10536 -0.00002 0.00000 -0.00151 -0.00152 2.10384 A46 2.35259 0.00001 0.00000 -0.00050 -0.00048 2.35210 A47 1.90265 -0.00009 0.00000 0.00026 0.00023 1.90287 A48 2.02794 0.00008 0.00000 0.00021 0.00023 2.02817 A49 1.88417 0.00008 0.00000 -0.00011 -0.00017 1.88400 D1 0.58613 0.00000 0.00000 0.00153 0.00153 0.58766 D2 -2.95467 -0.00002 0.00000 0.00092 0.00093 -2.95374 D3 -1.15326 0.00001 0.00000 0.00356 0.00359 -1.14967 D4 -2.72569 0.00001 0.00000 0.00290 0.00289 -2.72279 D5 0.01669 -0.00001 0.00000 0.00229 0.00229 0.01898 D6 1.81810 0.00002 0.00000 0.00493 0.00495 1.82305 D7 -0.00287 0.00000 0.00000 0.00246 0.00246 -0.00041 D8 2.97019 0.00001 0.00000 0.00260 0.00259 2.97278 D9 -2.97489 -0.00001 0.00000 0.00102 0.00104 -2.97386 D10 -0.00183 0.00000 0.00000 0.00116 0.00116 -0.00067 D11 -0.55452 -0.00002 0.00000 -0.00592 -0.00593 -0.56044 D12 1.55187 0.00001 0.00000 -0.00526 -0.00525 1.54662 D13 -2.71517 0.00001 0.00000 -0.00524 -0.00523 -2.72040 D14 2.97183 0.00000 0.00000 -0.00526 -0.00527 2.96656 D15 -1.20497 0.00003 0.00000 -0.00460 -0.00460 -1.20957 D16 0.81117 0.00003 0.00000 -0.00458 -0.00458 0.80660 D17 1.20115 -0.00004 0.00000 -0.00508 -0.00510 1.19605 D18 -2.97565 -0.00001 0.00000 -0.00441 -0.00443 -2.98007 D19 -0.95951 -0.00001 0.00000 -0.00439 -0.00441 -0.96391 D20 -0.92895 -0.00005 0.00000 -0.01322 -0.01321 -0.94216 D21 1.02095 -0.00002 0.00000 -0.01611 -0.01611 1.00484 D22 -3.03469 -0.00004 0.00000 -0.01507 -0.01508 -3.04977 D23 -3.04067 -0.00003 0.00000 -0.01247 -0.01245 -3.05312 D24 -1.09077 0.00000 0.00000 -0.01536 -0.01535 -1.10613 D25 1.13678 -0.00002 0.00000 -0.01432 -0.01432 1.12246 D26 1.19362 -0.00004 0.00000 -0.01246 -0.01244 1.18117 D27 -3.13967 -0.00001 0.00000 -0.01535 -0.01535 3.12817 D28 -0.91212 -0.00003 0.00000 -0.01431 -0.01431 -0.92644 D29 -0.00871 0.00000 0.00000 0.00618 0.00618 -0.00253 D30 2.08211 -0.00001 0.00000 0.00648 0.00649 2.08860 D31 -2.17065 0.00001 0.00000 0.00699 0.00700 -2.16365 D32 -2.09932 -0.00002 0.00000 0.00588 0.00588 -2.09344 D33 -0.00850 -0.00002 0.00000 0.00618 0.00618 -0.00232 D34 2.02193 -0.00001 0.00000 0.00669 0.00669 2.02862 D35 2.15284 -0.00001 0.00000 0.00580 0.00580 2.15864 D36 -2.03953 -0.00002 0.00000 0.00610 0.00610 -2.03343 D37 -0.00910 0.00000 0.00000 0.00661 0.00661 -0.00249 D38 0.56721 0.00002 0.00000 -0.00292 -0.00292 0.56429 D39 -2.95511 -0.00002 0.00000 -0.00737 -0.00736 -2.96247 D40 -1.18848 0.00003 0.00000 -0.00429 -0.00427 -1.19274 D41 -1.53951 0.00000 0.00000 -0.00325 -0.00325 -1.54276 D42 1.22136 -0.00003 0.00000 -0.00770 -0.00769 1.21366 D43 2.98799 0.00001 0.00000 -0.00461 -0.00460 2.98339 D44 2.72749 0.00001 0.00000 -0.00346 -0.00347 2.72403 D45 -0.79483 -0.00002 0.00000 -0.00791 -0.00791 -0.80274 D46 0.97181 0.00002 0.00000 -0.00483 -0.00481 0.96699 D47 -0.58668 -0.00002 0.00000 -0.00158 -0.00158 -0.58826 D48 2.72416 -0.00003 0.00000 -0.00171 -0.00170 2.72246 D49 2.94953 0.00002 0.00000 0.00327 0.00326 2.95279 D50 -0.02282 0.00001 0.00000 0.00314 0.00314 -0.01967 D51 1.14686 0.00003 0.00000 0.00294 0.00291 1.14977 D52 -1.82549 0.00002 0.00000 0.00282 0.00280 -1.82269 D53 1.12303 -0.00007 0.00000 -0.01561 -0.01561 1.10742 D54 3.06929 -0.00004 0.00000 -0.01501 -0.01502 3.05427 D55 -1.10468 -0.00006 0.00000 -0.01614 -0.01615 -1.12083 D56 -0.98699 -0.00006 0.00000 -0.01608 -0.01608 -1.00307 D57 0.95927 -0.00004 0.00000 -0.01548 -0.01549 0.94378 D58 3.06849 -0.00005 0.00000 -0.01662 -0.01662 3.05187 D59 -3.11046 -0.00006 0.00000 -0.01585 -0.01585 -3.12631 D60 -1.16420 -0.00003 0.00000 -0.01526 -0.01526 -1.17946 D61 0.94502 -0.00005 0.00000 -0.01639 -0.01639 0.92863 D62 -1.18162 -0.00010 0.00000 -0.02242 -0.02245 -1.20407 D63 -3.14014 -0.00011 0.00000 -0.01885 -0.01884 3.12421 D64 0.47183 -0.00018 0.00000 -0.02922 -0.02923 0.44261 D65 1.96544 -0.00009 0.00000 -0.01686 -0.01690 1.94854 D66 0.00692 -0.00009 0.00000 -0.01330 -0.01329 -0.00637 D67 -2.66429 -0.00016 0.00000 -0.02366 -0.02368 -2.68797 D68 -0.00710 0.00014 0.00000 0.01782 0.01780 0.01070 D69 3.13882 0.00015 0.00000 0.02221 0.02219 -3.12218 D70 -0.01906 0.00006 0.00000 0.01794 0.01794 -0.00111 D71 -1.87721 0.00008 0.00000 0.01405 0.01404 -1.86317 D72 1.75136 0.00009 0.00000 0.01930 0.01929 1.77065 D73 1.85424 0.00000 0.00000 0.00748 0.00749 1.86173 D74 -0.00391 0.00002 0.00000 0.00358 0.00359 -0.00033 D75 -2.65853 0.00003 0.00000 0.00884 0.00883 -2.64970 D76 -1.79246 0.00008 0.00000 0.01909 0.01911 -1.77335 D77 2.63257 0.00010 0.00000 0.01520 0.01521 2.64778 D78 -0.02205 0.00012 0.00000 0.02046 0.02046 -0.00160 D79 1.19250 0.00012 0.00000 0.01113 0.01116 1.20366 D80 -1.95354 0.00006 0.00000 0.00560 0.00564 -1.94789 D81 -3.13745 0.00013 0.00000 0.01276 0.01274 -3.12471 D82 -0.00030 0.00007 0.00000 0.00723 0.00722 0.00692 D83 -0.45060 0.00011 0.00000 0.00840 0.00840 -0.44220 D84 2.68656 0.00005 0.00000 0.00287 0.00288 2.68944 D85 0.00465 -0.00013 0.00000 -0.01557 -0.01555 -0.01090 D86 -3.14045 -0.00017 0.00000 -0.01995 -0.01992 3.12281 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.061586 0.001800 NO RMS Displacement 0.010875 0.001200 NO Predicted change in Energy=-2.770826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908355 -0.701119 -1.422595 2 6 0 -1.328867 -1.357503 -0.268240 3 6 0 -2.399551 -0.760005 0.578878 4 6 0 -2.400317 0.762951 0.574735 5 6 0 -1.327707 1.356860 -0.273222 6 6 0 -0.907473 0.696088 -1.425191 7 1 0 -0.438702 -1.258579 -2.247210 8 1 0 -1.176225 -2.444412 -0.166147 9 1 0 -3.387462 -1.129699 0.184924 10 1 0 -3.387960 1.129486 0.176376 11 1 0 -1.173075 2.443893 -0.174274 12 1 0 -0.436601 1.250060 -2.251492 13 1 0 -2.318751 1.148639 1.625727 14 1 0 -2.314991 -1.140049 1.631614 15 6 0 1.457969 -1.139084 0.181067 16 6 0 0.294121 -0.702927 1.001767 17 6 0 0.293987 0.705171 1.000117 18 6 0 1.457959 1.139788 0.178820 19 1 0 -0.099822 -1.346813 1.792173 20 1 0 -0.101402 1.350658 1.788512 21 8 0 1.931391 -2.219371 -0.133215 22 8 0 1.931009 2.219396 -0.138185 23 8 0 2.129994 -0.000128 -0.304919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392913 0.000000 3 C 2.496604 1.490294 0.000000 4 C 2.891156 2.520900 1.522962 0.000000 5 C 2.394200 2.714367 2.521119 1.490722 0.000000 6 C 1.397210 2.394440 2.891850 2.496549 1.392928 7 H 1.100602 2.172212 3.475669 3.987216 3.395214 8 H 2.165522 1.102313 2.211066 3.512048 3.805795 9 H 2.985594 2.120157 1.125985 2.169915 3.261205 10 H 3.472213 3.259242 2.170055 1.126267 2.120962 11 H 3.394036 3.805747 3.512328 2.211946 1.102426 12 H 2.171801 3.395410 3.988048 3.475775 2.172332 13 H 3.834461 3.293589 2.178381 1.122494 2.152099 14 H 3.391089 2.151551 1.122425 2.178459 3.292064 15 C 2.891891 2.831261 3.896462 4.319616 3.767772 16 C 2.706194 2.162285 2.727263 3.096958 2.915243 17 C 3.048412 2.914963 3.095050 2.728290 2.162402 18 C 3.398958 3.768650 4.318524 3.896800 2.830442 19 H 3.377186 2.399160 2.665555 3.350453 3.617099 20 H 3.895147 3.615389 3.346581 2.665270 2.398877 21 O 3.468681 3.374956 4.625352 5.306518 4.840532 22 O 4.270961 4.841272 5.305164 4.624919 3.373638 23 O 3.312424 3.715849 4.677103 4.677585 3.714582 6 7 8 9 10 6 C 0.000000 7 H 2.171678 0.000000 8 H 3.394135 2.506185 0.000000 9 H 3.475099 3.824535 2.596399 0.000000 10 H 2.984236 4.502748 4.216852 2.259201 0.000000 11 H 2.165677 4.306351 4.888312 4.219371 2.599296 12 H 1.100626 2.508643 4.306370 4.506323 3.823558 13 H 3.391844 4.932436 4.174469 2.899807 1.801165 14 H 3.833610 4.310428 2.496016 1.800893 2.901684 15 C 3.397533 3.083532 2.960307 4.845442 5.350651 16 C 3.048146 3.376630 2.560998 3.795184 4.194845 17 C 2.706604 3.865007 3.666274 4.193370 3.796753 18 C 2.892229 3.903218 4.461436 5.350581 4.845931 19 H 3.895789 4.054533 2.489655 3.665920 4.422071 20 H 3.377291 4.817566 4.402101 4.418355 3.667338 21 O 4.269455 3.318047 3.115928 5.438639 6.293344 22 O 3.468981 4.707422 5.604176 6.293407 5.438592 23 O 3.311484 3.457512 4.113984 5.653158 5.652919 11 12 13 14 15 11 H 0.000000 12 H 2.506484 0.000000 13 H 2.496049 4.311102 0.000000 14 H 4.172511 4.931478 2.288699 0.000000 15 C 4.459415 3.900608 4.645895 4.042192 0.000000 16 C 3.665816 3.864169 3.262625 2.719421 1.489404 17 C 2.560199 3.376925 2.722950 3.257360 2.329586 18 C 2.957652 3.083494 4.044399 4.641489 2.278873 19 H 4.403208 4.817509 3.343446 2.230584 2.250673 20 H 2.489212 4.055133 2.232476 3.335898 3.348781 21 O 5.602269 4.704405 5.700971 4.723486 1.220623 22 O 3.112401 3.318321 4.724232 5.696190 3.406622 23 O 4.111030 3.455361 4.983813 4.980710 1.408908 16 17 18 19 20 16 C 0.000000 17 C 1.408099 0.000000 18 C 2.329669 1.489380 0.000000 19 H 1.092942 2.234519 3.348548 0.000000 20 H 2.234416 1.092956 2.251040 2.697474 0.000000 21 O 2.503685 3.538146 3.406677 2.931604 4.535459 22 O 3.538201 2.503687 1.220583 4.535240 2.932160 23 O 2.360463 2.360400 1.408915 3.344164 3.344578 21 22 23 21 O 0.000000 22 O 4.438769 0.000000 23 O 2.234718 2.234654 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 -0.846596 0.699419 1.435552 2 6 0 -1.303962 1.357267 0.296139 3 6 0 -2.401375 0.760869 -0.516862 4 6 0 -2.402118 -0.762091 -0.514607 5 6 0 -1.302840 -1.357100 0.297675 6 6 0 -0.845733 -0.697790 1.436364 7 1 0 -0.350630 1.255827 2.245337 8 1 0 -1.154602 2.444298 0.190555 9 1 0 -3.376080 1.130099 -0.090881 10 1 0 -3.376468 -1.129095 -0.085156 11 1 0 -1.151549 -2.444013 0.192443 12 1 0 -0.348576 -1.252815 2.246401 13 1 0 -2.354417 -1.146462 -1.568162 14 1 0 -2.350682 1.142232 -1.571295 15 6 0 1.466970 1.139322 -0.242820 16 6 0 0.277302 0.704234 -1.026219 17 6 0 0.277119 -0.703865 -1.026332 18 6 0 1.466866 -1.139551 -0.243434 19 1 0 -0.141806 1.349126 -1.802740 20 1 0 -0.143464 -1.348348 -1.802415 21 8 0 1.950332 2.219197 0.057431 22 8 0 1.949786 -2.219572 0.056841 23 8 0 2.154191 -0.000266 0.219876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579496 0.8580688 0.6509821 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6297155387 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003358 -0.000147 0.000452 Ang= -0.39 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) = -0.515040174615E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002971 -0.000050282 -0.000152205 2 6 0.000054330 -0.000119193 -0.000053079 3 6 -0.000066863 0.000097178 0.000095242 4 6 0.000049321 0.000102014 -0.000010206 5 6 -0.000172847 0.000082768 0.000113845 6 6 -0.000000922 0.000042428 -0.000065395 7 1 0.000041419 -0.000019203 -0.000003125 8 1 0.000030442 -0.000051058 0.000000077 9 1 -0.000094613 -0.000012141 -0.000011652 10 1 0.000108936 -0.000016754 0.000027255 11 1 -0.000054001 -0.000042071 -0.000006881 12 1 0.000021868 0.000001216 0.000010124 13 1 -0.000002930 -0.000004945 -0.000054958 14 1 -0.000024381 0.000004842 0.000023349 15 6 0.000043824 -0.000216165 0.000026685 16 6 0.000162870 -0.000331677 -0.000034641 17 6 0.000095206 0.000329288 -0.000002876 18 6 -0.000069022 0.000131204 -0.000022226 19 1 0.000003709 -0.000019549 -0.000012897 20 1 0.000056227 0.000020326 -0.000012705 21 8 -0.000088388 0.000081629 0.000010220 22 8 -0.000041471 0.000005400 0.000025454 23 8 -0.000049743 -0.000015256 0.000110596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331677 RMS 0.000088297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346158 RMS 0.000051257 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 40 41 42 43 44 45 46 47 48 49 50 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07349 0.00118 0.00332 0.00689 0.00877 Eigenvalues --- 0.01158 0.01315 0.01807 0.01989 0.02380 Eigenvalues --- 0.02635 0.02670 0.03218 0.03445 0.03590 Eigenvalues --- 0.03810 0.03900 0.04667 0.05087 0.05254 Eigenvalues --- 0.05623 0.06689 0.06922 0.07355 0.07548 Eigenvalues --- 0.08164 0.08801 0.09053 0.09501 0.10525 Eigenvalues --- 0.11159 0.12391 0.13049 0.15065 0.15158 Eigenvalues --- 0.15765 0.20645 0.23555 0.24949 0.25623 Eigenvalues --- 0.30039 0.31008 0.31312 0.31589 0.31675 Eigenvalues --- 0.32039 0.32796 0.33384 0.33759 0.33844 Eigenvalues --- 0.33882 0.33912 0.34540 0.37047 0.37851 Eigenvalues --- 0.41556 0.43455 0.47893 0.54346 0.57688 Eigenvalues --- 0.65595 0.94991 1.04806 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.56990 0.56823 -0.14355 0.13868 -0.12753 R2 D83 D67 D47 R13 1 0.12356 0.12221 -0.12022 0.12012 -0.11975 RFO step: Lambda0=2.129329681D-08 Lambda=-1.67602640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116649 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00012 0.00000 0.00033 0.00033 2.63256 R2 2.64034 0.00011 0.00000 0.00007 0.00007 2.64041 R3 2.07984 0.00003 0.00000 0.00006 0.00006 2.07990 R4 2.81625 0.00023 0.00000 0.00046 0.00046 2.81671 R5 2.08307 0.00005 0.00000 0.00011 0.00011 2.08318 R6 4.08613 0.00006 0.00000 -0.00024 -0.00024 4.08588 R7 2.87798 0.00005 0.00000 0.00002 0.00002 2.87800 R8 2.12780 0.00009 0.00000 0.00024 0.00024 2.12804 R9 2.12108 0.00002 0.00000 0.00002 0.00002 2.12110 R10 2.81706 -0.00012 0.00000 -0.00043 -0.00043 2.81662 R11 2.12834 -0.00011 0.00000 -0.00031 -0.00031 2.12803 R12 2.12121 -0.00005 0.00000 -0.00013 -0.00013 2.12108 R13 2.63225 0.00012 0.00000 0.00027 0.00027 2.63252 R14 2.08328 -0.00005 0.00000 -0.00012 -0.00012 2.08316 R15 4.08635 0.00007 0.00000 0.00018 0.00018 4.08652 R16 2.07988 0.00000 0.00000 0.00001 0.00001 2.07990 R17 2.81457 -0.00011 0.00000 -0.00039 -0.00039 2.81418 R18 2.30664 -0.00011 0.00000 -0.00009 -0.00009 2.30655 R19 2.66245 0.00007 0.00000 0.00009 0.00009 2.66254 R20 2.66092 0.00035 0.00000 0.00080 0.00080 2.66172 R21 2.06536 0.00000 0.00000 -0.00003 -0.00003 2.06534 R22 2.81452 -0.00013 0.00000 -0.00039 -0.00039 2.81413 R23 2.06539 -0.00002 0.00000 -0.00008 -0.00008 2.06531 R24 2.30657 -0.00002 0.00000 -0.00001 -0.00001 2.30656 R25 2.66246 0.00009 0.00000 0.00010 0.00010 2.66257 A1 2.06344 -0.00004 0.00000 -0.00021 -0.00021 2.06323 A2 2.10722 0.00001 0.00000 -0.00002 -0.00002 2.10720 A3 2.10000 0.00003 0.00000 0.00014 0.00014 2.10013 A4 2.09328 -0.00003 0.00000 -0.00034 -0.00034 2.09294 A5 2.09393 -0.00001 0.00000 -0.00001 -0.00001 2.09392 A6 1.68857 0.00003 0.00000 0.00014 0.00014 1.68871 A7 2.02881 0.00004 0.00000 0.00024 0.00024 2.02904 A8 1.65492 -0.00002 0.00000 0.00039 0.00039 1.65531 A9 1.71142 -0.00002 0.00000 -0.00026 -0.00026 1.71116 A10 1.98203 -0.00002 0.00000 -0.00004 -0.00004 1.98199 A11 1.87531 0.00003 0.00000 0.00012 0.00012 1.87543 A12 1.92118 0.00002 0.00000 0.00014 0.00014 1.92132 A13 1.90385 -0.00001 0.00000 -0.00007 -0.00007 1.90379 A14 1.91897 0.00000 0.00000 -0.00007 -0.00007 1.91889 A15 1.85780 -0.00001 0.00000 -0.00008 -0.00008 1.85772 A16 1.98186 0.00006 0.00000 0.00014 0.00014 1.98200 A17 1.90376 -0.00002 0.00000 0.00003 0.00003 1.90379 A18 1.91879 0.00000 0.00000 0.00012 0.00012 1.91891 A19 1.87561 -0.00004 0.00000 -0.00015 -0.00015 1.87546 A20 1.92135 -0.00002 0.00000 -0.00006 -0.00006 1.92128 A21 1.85779 0.00001 0.00000 -0.00010 -0.00010 1.85769 A22 2.09267 0.00001 0.00000 0.00041 0.00041 2.09308 A23 2.02942 -0.00002 0.00000 -0.00034 -0.00034 2.02907 A24 1.65548 0.00001 0.00000 -0.00043 -0.00043 1.65506 A25 2.09401 0.00001 0.00000 -0.00009 -0.00009 2.09392 A26 1.68884 0.00000 0.00000 -0.00022 -0.00022 1.68862 A27 1.71037 0.00000 0.00000 0.00071 0.00071 1.71108 A28 2.06309 0.00003 0.00000 0.00018 0.00018 2.06327 A29 2.10016 -0.00001 0.00000 -0.00005 -0.00005 2.10012 A30 2.10736 -0.00002 0.00000 -0.00019 -0.00019 2.10718 A31 2.35198 0.00001 0.00000 0.00004 0.00004 2.35202 A32 1.90293 -0.00009 0.00000 -0.00027 -0.00027 1.90266 A33 2.02822 0.00008 0.00000 0.00024 0.00024 2.02846 A34 1.74592 0.00000 0.00000 -0.00023 -0.00023 1.74570 A35 1.87755 -0.00003 0.00000 0.00012 0.00012 1.87767 A36 1.54667 0.00001 0.00000 0.00013 0.00013 1.54679 A37 1.86739 0.00002 0.00000 0.00009 0.00009 1.86748 A38 2.10323 -0.00002 0.00000 -0.00001 -0.00001 2.10322 A39 2.20179 0.00000 0.00000 -0.00010 -0.00010 2.20169 A40 1.87773 -0.00002 0.00000 -0.00025 -0.00025 1.87748 A41 1.74512 0.00001 0.00000 0.00057 0.00057 1.74569 A42 1.54627 0.00000 0.00000 0.00042 0.00042 1.54669 A43 1.86751 0.00001 0.00000 0.00000 0.00000 1.86751 A44 2.20158 0.00002 0.00000 0.00014 0.00014 2.20172 A45 2.10384 -0.00002 0.00000 -0.00053 -0.00053 2.10331 A46 2.35210 -0.00001 0.00000 -0.00006 -0.00006 2.35204 A47 1.90287 -0.00008 0.00000 -0.00021 -0.00021 1.90266 A48 2.02817 0.00009 0.00000 0.00027 0.00027 2.02845 A49 1.88400 0.00015 0.00000 0.00042 0.00042 1.88441 D1 0.58766 -0.00003 0.00000 0.00028 0.00028 0.58794 D2 -2.95374 -0.00001 0.00000 0.00002 0.00002 -2.95372 D3 -1.14967 -0.00002 0.00000 -0.00020 -0.00020 -1.14987 D4 -2.72279 -0.00003 0.00000 -0.00037 -0.00037 -2.72317 D5 0.01898 -0.00001 0.00000 -0.00063 -0.00063 0.01835 D6 1.82305 -0.00002 0.00000 -0.00085 -0.00085 1.82221 D7 -0.00041 -0.00001 0.00000 0.00038 0.00038 -0.00003 D8 2.97278 -0.00001 0.00000 0.00004 0.00004 2.97282 D9 -2.97386 0.00000 0.00000 0.00105 0.00105 -2.97281 D10 -0.00067 0.00000 0.00000 0.00070 0.00070 0.00003 D11 -0.56044 0.00000 0.00000 -0.00216 -0.00216 -0.56260 D12 1.54662 -0.00001 0.00000 -0.00219 -0.00219 1.54443 D13 -2.72040 0.00000 0.00000 -0.00215 -0.00215 -2.72255 D14 2.96656 -0.00001 0.00000 -0.00186 -0.00186 2.96469 D15 -1.20957 -0.00002 0.00000 -0.00189 -0.00189 -1.21146 D16 0.80660 0.00000 0.00000 -0.00185 -0.00185 0.80475 D17 1.19605 0.00002 0.00000 -0.00182 -0.00182 1.19423 D18 -2.98007 0.00001 0.00000 -0.00185 -0.00185 -2.98192 D19 -0.96391 0.00002 0.00000 -0.00181 -0.00181 -0.96572 D20 -0.94216 -0.00001 0.00000 -0.00088 -0.00088 -0.94304 D21 1.00484 0.00001 0.00000 -0.00084 -0.00084 1.00400 D22 -3.04977 0.00001 0.00000 -0.00087 -0.00087 -3.05064 D23 -3.05312 0.00003 0.00000 -0.00063 -0.00063 -3.05375 D24 -1.10613 0.00004 0.00000 -0.00059 -0.00059 -1.10672 D25 1.12246 0.00004 0.00000 -0.00062 -0.00062 1.12183 D26 1.18117 -0.00001 0.00000 -0.00091 -0.00091 1.18026 D27 3.12817 0.00001 0.00000 -0.00087 -0.00087 3.12729 D28 -0.92644 0.00000 0.00000 -0.00091 -0.00091 -0.92734 D29 -0.00253 0.00001 0.00000 0.00297 0.00297 0.00044 D30 2.08860 -0.00001 0.00000 0.00289 0.00289 2.09149 D31 -2.16365 0.00000 0.00000 0.00286 0.00286 -2.16079 D32 -2.09344 0.00000 0.00000 0.00289 0.00289 -2.09055 D33 -0.00232 -0.00002 0.00000 0.00281 0.00281 0.00049 D34 2.02862 -0.00001 0.00000 0.00278 0.00278 2.03140 D35 2.15864 0.00002 0.00000 0.00307 0.00307 2.16171 D36 -2.03343 0.00000 0.00000 0.00299 0.00299 -2.03043 D37 -0.00249 0.00001 0.00000 0.00296 0.00296 0.00047 D38 0.56429 -0.00002 0.00000 -0.00239 -0.00239 0.56189 D39 -2.96247 -0.00003 0.00000 -0.00247 -0.00247 -2.96494 D40 -1.19274 -0.00003 0.00000 -0.00195 -0.00195 -1.19470 D41 -1.54276 -0.00001 0.00000 -0.00241 -0.00241 -1.54517 D42 1.21366 -0.00002 0.00000 -0.00249 -0.00249 1.21117 D43 2.98339 -0.00002 0.00000 -0.00197 -0.00197 2.98142 D44 2.72403 0.00001 0.00000 -0.00218 -0.00218 2.72184 D45 -0.80274 0.00001 0.00000 -0.00226 -0.00226 -0.80499 D46 0.96699 0.00000 0.00000 -0.00174 -0.00174 0.96525 D47 -0.58826 0.00001 0.00000 0.00057 0.00057 -0.58769 D48 2.72246 0.00000 0.00000 0.00090 0.00090 2.72336 D49 2.95279 0.00002 0.00000 0.00070 0.00070 2.95349 D50 -0.01967 0.00002 0.00000 0.00103 0.00103 -0.01865 D51 1.14977 0.00002 0.00000 0.00002 0.00002 1.14979 D52 -1.82269 0.00002 0.00000 0.00035 0.00035 -1.82234 D53 1.10742 0.00001 0.00000 -0.00065 -0.00065 1.10677 D54 3.05427 0.00002 0.00000 -0.00049 -0.00050 3.05377 D55 -1.12083 -0.00001 0.00000 -0.00091 -0.00091 -1.12174 D56 -1.00307 0.00000 0.00000 -0.00095 -0.00095 -1.00402 D57 0.94378 0.00000 0.00000 -0.00080 -0.00080 0.94298 D58 3.05187 -0.00002 0.00000 -0.00121 -0.00121 3.05065 D59 -3.12631 -0.00001 0.00000 -0.00097 -0.00097 -3.12728 D60 -1.17946 0.00000 0.00000 -0.00081 -0.00081 -1.18027 D61 0.92863 -0.00002 0.00000 -0.00123 -0.00123 0.92740 D62 -1.20407 0.00000 0.00000 0.00149 0.00149 -1.20259 D63 3.12421 0.00002 0.00000 0.00141 0.00141 3.12562 D64 0.44261 0.00002 0.00000 0.00149 0.00149 0.44410 D65 1.94854 -0.00001 0.00000 0.00063 0.00063 1.94917 D66 -0.00637 0.00001 0.00000 0.00056 0.00056 -0.00581 D67 -2.68797 0.00000 0.00000 0.00064 0.00064 -2.68733 D68 0.01070 -0.00002 0.00000 -0.00136 -0.00136 0.00933 D69 -3.12218 -0.00003 0.00000 -0.00204 -0.00204 -3.12421 D70 -0.00111 0.00001 0.00000 0.00114 0.00114 0.00003 D71 -1.86317 0.00000 0.00000 0.00060 0.00060 -1.86257 D72 1.77065 0.00001 0.00000 0.00156 0.00156 1.77220 D73 1.86173 0.00001 0.00000 0.00097 0.00097 1.86270 D74 -0.00033 0.00001 0.00000 0.00043 0.00043 0.00010 D75 -2.64970 0.00001 0.00000 0.00139 0.00139 -2.64831 D76 -1.77335 0.00002 0.00000 0.00092 0.00092 -1.77243 D77 2.64778 0.00001 0.00000 0.00038 0.00038 2.64815 D78 -0.00160 0.00002 0.00000 0.00134 0.00134 -0.00025 D79 1.20366 0.00001 0.00000 -0.00100 -0.00100 1.20266 D80 -1.94789 -0.00001 0.00000 -0.00124 -0.00124 -1.94913 D81 -3.12471 -0.00001 0.00000 -0.00105 -0.00105 -3.12576 D82 0.00692 -0.00002 0.00000 -0.00129 -0.00128 0.00563 D83 -0.44220 0.00000 0.00000 -0.00173 -0.00173 -0.44393 D84 2.68944 -0.00001 0.00000 -0.00196 -0.00196 2.68747 D85 -0.01090 0.00003 0.00000 0.00163 0.00163 -0.00927 D86 3.12281 0.00001 0.00000 0.00144 0.00144 3.12425 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005422 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-8.273066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907911 -0.701070 -1.422822 2 6 0 -1.328363 -1.357654 -0.268346 3 6 0 -2.400022 -0.760351 0.578106 4 6 0 -2.399790 0.762617 0.575650 5 6 0 -1.328365 1.356858 -0.273171 6 6 0 -0.907905 0.696173 -1.425277 7 1 0 -0.437204 -1.258297 -2.247035 8 1 0 -1.175111 -2.444522 -0.166105 9 1 0 -3.387793 -1.128931 0.182399 10 1 0 -3.387638 1.130221 0.179245 11 1 0 -1.174890 2.444032 -0.174701 12 1 0 -0.437217 1.250483 -2.251466 13 1 0 -2.316428 1.147192 1.626835 14 1 0 -2.317270 -1.141542 1.630583 15 6 0 1.457813 -1.139508 0.182042 16 6 0 0.293989 -0.702588 1.002001 17 6 0 0.294190 0.705933 0.999621 18 6 0 1.458019 1.139787 0.178096 19 1 0 -0.100350 -1.345874 1.792679 20 1 0 -0.100151 1.352025 1.787987 21 8 0 1.930307 -2.220075 -0.132480 22 8 0 1.930709 2.219162 -0.140218 23 8 0 2.130549 -0.000769 -0.303602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.496722 1.490537 0.000000 4 C 2.891707 2.521078 1.522971 0.000000 5 C 2.394482 2.714516 2.521051 1.490494 0.000000 6 C 1.397245 2.394469 2.891612 2.496767 1.393068 7 H 1.100633 2.172383 3.475920 3.987905 3.395488 8 H 2.165724 1.102371 2.211490 3.512233 3.805974 9 H 2.984898 2.120551 1.126112 2.169966 3.260052 10 H 3.474088 3.260440 2.169963 1.126105 2.120531 11 H 3.394223 3.805934 3.512227 2.211461 1.102360 12 H 2.171811 3.395481 3.987799 3.475959 2.172352 13 H 3.834110 3.292755 2.178427 1.122425 2.151803 14 H 3.391694 2.151876 1.122436 2.178421 3.293056 15 C 2.892139 2.830762 3.896603 4.319040 3.768534 16 C 2.706350 2.162156 2.727768 3.095973 2.915375 17 C 3.048431 2.915272 3.096198 2.727727 2.162495 18 C 3.398428 3.768348 4.319145 3.896537 2.831024 19 H 3.377480 2.399162 2.665805 3.348780 3.616700 20 H 3.895763 3.616541 3.348933 2.665615 2.399355 21 O 3.468118 3.373598 4.624659 5.305435 4.840784 22 O 4.269730 4.840618 5.305536 4.624631 3.373842 23 O 3.312901 3.715703 4.677653 4.677586 3.715933 6 7 8 9 10 6 C 0.000000 7 H 2.171819 0.000000 8 H 3.394243 2.506373 0.000000 9 H 3.473540 3.824247 2.597730 0.000000 10 H 2.985292 4.505210 4.218215 2.259154 0.000000 11 H 2.165694 4.306505 4.888562 4.217882 2.597620 12 H 1.100634 2.508784 4.306540 4.504578 3.824632 13 H 3.391570 4.932011 4.173446 2.900854 1.800915 14 H 3.834292 4.310939 2.496071 1.800949 2.900514 15 C 3.398503 3.083117 2.959147 4.845618 5.350708 16 C 3.048403 3.376342 2.560676 3.795924 4.194103 17 C 2.706521 3.864441 3.666487 4.194231 3.795905 18 C 2.892265 3.901786 4.460843 5.350608 4.845667 19 H 3.895811 4.054679 2.489773 3.667063 4.420462 20 H 3.377525 4.817550 4.403156 4.420594 3.666718 21 O 4.269810 3.316846 3.113700 5.438009 6.293028 22 O 3.468227 4.705147 5.603279 6.292875 5.438076 23 O 3.313017 3.457117 4.113176 5.653410 5.653553 11 12 13 14 15 11 H 0.000000 12 H 2.506327 0.000000 13 H 2.496084 4.310839 0.000000 14 H 4.173778 4.932210 2.288738 0.000000 15 C 4.460958 3.901943 4.643417 4.043454 0.000000 16 C 3.666531 3.864479 3.259814 2.721483 1.489200 17 C 2.560901 3.376545 2.720925 3.260521 2.329830 18 C 2.959347 3.083333 4.042939 4.644027 2.279298 19 H 4.403250 4.817641 3.339744 2.232210 2.250468 20 H 2.489917 4.054763 2.231549 3.340400 3.348738 21 O 5.603385 4.705321 5.698108 4.723720 1.220573 22 O 3.113921 3.317044 4.723323 5.698719 3.407073 23 O 4.113343 3.457344 4.981968 4.982522 1.408954 16 17 18 19 20 16 C 0.000000 17 C 1.408523 0.000000 18 C 2.329835 1.489171 0.000000 19 H 1.092928 2.234842 3.348717 0.000000 20 H 2.234850 1.092914 2.250487 2.697904 0.000000 21 O 2.503467 3.538369 3.407078 2.931557 4.535510 22 O 3.538380 2.503455 1.220578 4.535501 2.931602 23 O 2.360106 2.360091 1.408969 3.343742 3.343773 21 22 23 21 O 0.000000 22 O 4.439243 0.000000 23 O 2.234882 2.234887 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 -0.846044 0.698628 1.436073 2 6 0 -1.303288 1.357256 0.296848 3 6 0 -2.401688 0.761526 -0.515756 4 6 0 -2.401605 -0.761445 -0.515949 5 6 0 -1.303539 -1.357260 0.296964 6 6 0 -0.846167 -0.698617 1.436105 7 1 0 -0.349006 1.254378 2.245696 8 1 0 -1.153238 2.444286 0.191618 9 1 0 -3.376176 1.129510 -0.087867 10 1 0 -3.376256 -1.129644 -0.088636 11 1 0 -1.153471 -2.444275 0.191728 12 1 0 -0.349251 -1.254406 2.245776 13 1 0 -2.352130 -1.144200 -1.569936 14 1 0 -2.352750 1.144537 -1.569687 15 6 0 1.466940 1.139633 -0.243237 16 6 0 0.277298 0.704247 -1.026121 17 6 0 0.277364 -0.704276 -1.026191 18 6 0 1.466933 -1.139665 -0.243251 19 1 0 -0.142155 1.348943 -1.802600 20 1 0 -0.142208 -1.348961 -1.802594 21 8 0 1.949461 2.219607 0.057808 22 8 0 1.949449 -2.219636 0.057833 23 8 0 2.154768 -0.000011 0.218558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577584 0.8581370 0.6509705 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6239535805 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000002 0.000009 Ang= -0.01 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) = -0.515047857188E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002918 0.000021798 0.000008157 2 6 0.000007181 0.000007392 -0.000005512 3 6 0.000001330 0.000001695 0.000006418 4 6 -0.000017360 -0.000013277 0.000005608 5 6 0.000045379 -0.000005922 -0.000003655 6 6 -0.000007893 -0.000020400 -0.000000348 7 1 -0.000000499 0.000000031 0.000005274 8 1 0.000003566 0.000003605 -0.000001305 9 1 -0.000004268 0.000000421 0.000001081 10 1 -0.000009928 -0.000000587 -0.000002128 11 1 -0.000000239 0.000004576 -0.000002650 12 1 0.000000641 0.000000151 0.000004551 13 1 -0.000002689 -0.000000532 0.000006347 14 1 0.000001416 0.000002173 -0.000005119 15 6 0.000011078 0.000005299 -0.000009360 16 6 -0.000029656 0.000004022 0.000013895 17 6 -0.000049062 -0.000011440 -0.000006490 18 6 0.000020266 0.000001349 -0.000006985 19 1 -0.000003656 0.000002654 0.000009211 20 1 0.000000262 0.000002057 0.000010610 21 8 0.000000753 0.000017230 -0.000002518 22 8 -0.000002672 -0.000025196 -0.000001201 23 8 0.000038969 0.000002900 -0.000023879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049062 RMS 0.000013061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037429 RMS 0.000007913 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 22 24 25 26 29 30 31 32 33 34 35 36 38 40 41 42 43 44 45 46 47 48 49 50 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07368 0.00058 0.00357 0.00768 0.00909 Eigenvalues --- 0.01128 0.01291 0.01817 0.01983 0.02385 Eigenvalues --- 0.02602 0.02627 0.03217 0.03377 0.03604 Eigenvalues --- 0.03797 0.03887 0.04606 0.05084 0.05235 Eigenvalues --- 0.05568 0.06670 0.06892 0.07351 0.07548 Eigenvalues --- 0.08144 0.08790 0.09031 0.09497 0.10411 Eigenvalues --- 0.11125 0.12344 0.13054 0.15060 0.15154 Eigenvalues --- 0.15764 0.20648 0.23527 0.24946 0.25638 Eigenvalues --- 0.30198 0.31015 0.31320 0.31600 0.31677 Eigenvalues --- 0.32157 0.32879 0.33386 0.33773 0.33849 Eigenvalues --- 0.33885 0.33920 0.34761 0.37444 0.37899 Eigenvalues --- 0.41734 0.43454 0.48014 0.54393 0.57803 Eigenvalues --- 0.65656 0.94996 1.05147 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.58012 0.55861 -0.14523 0.13490 -0.13060 D83 R2 R13 D67 D47 1 0.12536 0.12332 -0.11883 -0.11768 0.11683 RFO step: Lambda0=5.013842730D-09 Lambda=-4.22176141D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017421 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 -0.00001 0.00000 -0.00009 -0.00009 2.63247 R2 2.64041 -0.00002 0.00000 0.00000 0.00000 2.64041 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 2.81671 0.00000 0.00000 -0.00003 -0.00003 2.81668 R5 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R6 4.08588 -0.00001 0.00000 0.00049 0.00049 4.08637 R7 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R8 2.12804 0.00000 0.00000 0.00000 0.00000 2.12805 R9 2.12110 -0.00001 0.00000 -0.00002 -0.00002 2.12108 R10 2.81662 0.00003 0.00000 0.00009 0.00009 2.81671 R11 2.12803 0.00001 0.00000 0.00004 0.00004 2.12807 R12 2.12108 0.00001 0.00000 0.00002 0.00002 2.12109 R13 2.63252 -0.00001 0.00000 -0.00005 -0.00005 2.63246 R14 2.08316 0.00000 0.00000 0.00002 0.00002 2.08317 R15 4.08652 -0.00001 0.00000 -0.00017 -0.00017 4.08635 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R17 2.81418 0.00004 0.00000 0.00008 0.00008 2.81426 R18 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R19 2.66254 0.00000 0.00000 0.00002 0.00002 2.66256 R20 2.66172 -0.00002 0.00000 -0.00009 -0.00009 2.66164 R21 2.06534 0.00001 0.00000 0.00000 0.00000 2.06534 R22 2.81413 0.00004 0.00000 0.00014 0.00014 2.81427 R23 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R24 2.30656 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R25 2.66257 0.00000 0.00000 -0.00001 -0.00001 2.66255 A1 2.06323 0.00001 0.00000 0.00004 0.00004 2.06327 A2 2.10720 -0.00001 0.00000 -0.00003 -0.00003 2.10717 A3 2.10013 0.00000 0.00000 -0.00003 -0.00003 2.10011 A4 2.09294 0.00000 0.00000 0.00007 0.00007 2.09301 A5 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A6 1.68871 0.00000 0.00000 -0.00007 -0.00007 1.68865 A7 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A8 1.65531 0.00000 0.00000 -0.00013 -0.00013 1.65518 A9 1.71116 0.00000 0.00000 -0.00003 -0.00003 1.71113 A10 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A11 1.87543 0.00000 0.00000 0.00002 0.00002 1.87545 A12 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A13 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90378 A14 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A15 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A16 1.98200 -0.00001 0.00000 0.00000 0.00000 1.98200 A17 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A18 1.91891 0.00000 0.00000 -0.00003 -0.00003 1.91889 A19 1.87546 0.00001 0.00000 0.00002 0.00002 1.87548 A20 1.92128 0.00000 0.00000 0.00001 0.00001 1.92129 A21 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A22 2.09308 0.00000 0.00000 -0.00003 -0.00003 2.09306 A23 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02906 A24 1.65506 0.00000 0.00000 0.00013 0.00013 1.65519 A25 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09391 A26 1.68862 0.00000 0.00000 -0.00005 -0.00005 1.68857 A27 1.71108 0.00000 0.00000 0.00003 0.00003 1.71111 A28 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06327 A29 2.10012 0.00000 0.00000 0.00000 0.00000 2.10011 A30 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A31 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A32 1.90266 0.00002 0.00000 0.00007 0.00007 1.90273 A33 2.02846 -0.00002 0.00000 -0.00009 -0.00009 2.02838 A34 1.74570 0.00000 0.00000 -0.00009 -0.00009 1.74560 A35 1.87767 0.00000 0.00000 -0.00007 -0.00007 1.87760 A36 1.54679 0.00000 0.00000 -0.00006 -0.00006 1.54673 A37 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A38 2.10322 0.00001 0.00000 0.00009 0.00009 2.10331 A39 2.20169 0.00000 0.00000 0.00002 0.00002 2.20171 A40 1.87748 0.00000 0.00000 0.00007 0.00007 1.87754 A41 1.74569 0.00000 0.00000 0.00009 0.00009 1.74578 A42 1.54669 0.00000 0.00000 0.00005 0.00005 1.54674 A43 1.86751 -0.00001 0.00000 -0.00005 -0.00005 1.86747 A44 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A45 2.10331 0.00000 0.00000 -0.00003 -0.00003 2.10328 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35204 A47 1.90266 0.00002 0.00000 0.00008 0.00008 1.90274 A48 2.02845 -0.00002 0.00000 -0.00007 -0.00007 2.02837 A49 1.88441 -0.00003 0.00000 -0.00010 -0.00010 1.88431 D1 0.58794 0.00000 0.00000 -0.00015 -0.00015 0.58779 D2 -2.95372 0.00000 0.00000 0.00011 0.00011 -2.95361 D3 -1.14987 0.00000 0.00000 0.00003 0.00003 -1.14984 D4 -2.72317 0.00000 0.00000 -0.00024 -0.00024 -2.72341 D5 0.01835 0.00000 0.00000 0.00002 0.00002 0.01837 D6 1.82221 0.00000 0.00000 -0.00006 -0.00006 1.82215 D7 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D8 2.97282 0.00000 0.00000 -0.00008 -0.00008 2.97274 D9 -2.97281 0.00000 0.00000 0.00016 0.00016 -2.97265 D10 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D11 -0.56260 0.00000 0.00000 0.00022 0.00022 -0.56238 D12 1.54443 0.00000 0.00000 0.00023 0.00023 1.54466 D13 -2.72255 0.00000 0.00000 0.00022 0.00022 -2.72233 D14 2.96469 0.00000 0.00000 -0.00002 -0.00002 2.96467 D15 -1.21146 0.00000 0.00000 -0.00001 -0.00001 -1.21147 D16 0.80475 0.00000 0.00000 -0.00002 -0.00002 0.80473 D17 1.19423 0.00000 0.00000 0.00008 0.00008 1.19431 D18 -2.98192 0.00000 0.00000 0.00008 0.00008 -2.98184 D19 -0.96572 0.00000 0.00000 0.00008 0.00008 -0.96564 D20 -0.94304 0.00001 0.00000 -0.00017 -0.00017 -0.94321 D21 1.00400 0.00000 0.00000 -0.00023 -0.00023 1.00377 D22 -3.05064 0.00000 0.00000 -0.00024 -0.00024 -3.05088 D23 -3.05375 0.00000 0.00000 -0.00020 -0.00020 -3.05395 D24 -1.10672 -0.00001 0.00000 -0.00026 -0.00026 -1.10697 D25 1.12183 0.00000 0.00000 -0.00027 -0.00027 1.12156 D26 1.18026 0.00000 0.00000 -0.00019 -0.00019 1.18007 D27 3.12729 0.00000 0.00000 -0.00025 -0.00025 3.12704 D28 -0.92734 0.00000 0.00000 -0.00027 -0.00027 -0.92761 D29 0.00044 0.00000 0.00000 -0.00019 -0.00019 0.00026 D30 2.09149 0.00000 0.00000 -0.00017 -0.00017 2.09131 D31 -2.16079 0.00000 0.00000 -0.00017 -0.00017 -2.16097 D32 -2.09055 0.00000 0.00000 -0.00021 -0.00021 -2.09076 D33 0.00049 0.00000 0.00000 -0.00020 -0.00020 0.00030 D34 2.03140 0.00000 0.00000 -0.00020 -0.00020 2.03120 D35 2.16171 0.00000 0.00000 -0.00019 -0.00019 2.16152 D36 -2.03043 0.00000 0.00000 -0.00018 -0.00018 -2.03061 D37 0.00047 0.00000 0.00000 -0.00018 -0.00018 0.00029 D38 0.56189 0.00000 0.00000 0.00009 0.00009 0.56199 D39 -2.96494 0.00000 0.00000 -0.00002 -0.00002 -2.96497 D40 -1.19470 0.00000 0.00000 0.00008 0.00008 -1.19462 D41 -1.54517 0.00000 0.00000 0.00010 0.00010 -1.54507 D42 1.21117 0.00000 0.00000 -0.00001 -0.00001 1.21116 D43 2.98142 0.00000 0.00000 0.00009 0.00009 2.98151 D44 2.72184 0.00000 0.00000 0.00006 0.00006 2.72191 D45 -0.80499 0.00000 0.00000 -0.00005 -0.00005 -0.80505 D46 0.96525 0.00000 0.00000 0.00005 0.00005 0.96530 D47 -0.58769 0.00000 0.00000 -0.00003 -0.00003 -0.58772 D48 2.72336 0.00000 0.00000 0.00012 0.00012 2.72348 D49 2.95349 0.00000 0.00000 0.00010 0.00010 2.95359 D50 -0.01865 0.00000 0.00000 0.00025 0.00025 -0.01840 D51 1.14979 0.00000 0.00000 0.00009 0.00009 1.14989 D52 -1.82234 0.00000 0.00000 0.00024 0.00024 -1.82210 D53 1.10677 0.00000 0.00000 -0.00025 -0.00025 1.10651 D54 3.05377 -0.00001 0.00000 -0.00024 -0.00024 3.05353 D55 -1.12174 0.00000 0.00000 -0.00026 -0.00026 -1.12200 D56 -1.00402 0.00000 0.00000 -0.00024 -0.00024 -1.00427 D57 0.94298 0.00000 0.00000 -0.00023 -0.00023 0.94275 D58 3.05065 0.00000 0.00000 -0.00025 -0.00025 3.05040 D59 -3.12728 0.00000 0.00000 -0.00023 -0.00023 -3.12751 D60 -1.18027 0.00000 0.00000 -0.00022 -0.00022 -1.18049 D61 0.92740 0.00000 0.00000 -0.00024 -0.00024 0.92716 D62 -1.20259 0.00000 0.00000 -0.00003 -0.00003 -1.20262 D63 3.12562 0.00000 0.00000 0.00008 0.00008 3.12571 D64 0.44410 0.00000 0.00000 -0.00013 -0.00013 0.44397 D65 1.94917 0.00000 0.00000 -0.00002 -0.00002 1.94915 D66 -0.00581 0.00000 0.00000 0.00009 0.00009 -0.00571 D67 -2.68733 0.00000 0.00000 -0.00012 -0.00012 -2.68745 D68 0.00933 0.00000 0.00000 -0.00016 -0.00016 0.00917 D69 -3.12421 0.00000 0.00000 -0.00015 -0.00015 -3.12437 D70 0.00003 0.00000 0.00000 0.00026 0.00026 0.00028 D71 -1.86257 0.00000 0.00000 0.00014 0.00014 -1.86243 D72 1.77220 0.00000 0.00000 0.00036 0.00036 1.77257 D73 1.86270 0.00000 0.00000 0.00012 0.00012 1.86282 D74 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D75 -2.64831 0.00000 0.00000 0.00023 0.00023 -2.64808 D76 -1.77243 0.00000 0.00000 0.00038 0.00038 -1.77206 D77 2.64815 0.00000 0.00000 0.00026 0.00026 2.64842 D78 -0.00025 0.00000 0.00000 0.00049 0.00049 0.00023 D79 1.20266 0.00000 0.00000 -0.00034 -0.00034 1.20232 D80 -1.94913 0.00000 0.00000 -0.00020 -0.00020 -1.94934 D81 -3.12576 0.00000 0.00000 -0.00024 -0.00024 -3.12601 D82 0.00563 0.00000 0.00000 -0.00011 -0.00011 0.00553 D83 -0.44393 0.00000 0.00000 -0.00045 -0.00045 -0.44437 D84 2.68747 0.00000 0.00000 -0.00031 -0.00031 2.68716 D85 -0.00927 0.00000 0.00000 0.00017 0.00017 -0.00911 D86 3.12425 0.00000 0.00000 0.00027 0.00027 3.12453 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.860158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1622 -DE/DX = 0.0 ! ! R7 R(3,4) 1.523 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1261 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1224 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1224 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R15 R(5,17) 2.1625 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,21) 1.2206 -DE/DX = 0.0 ! ! R19 R(15,23) 1.409 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(18,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2144 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7335 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3287 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9167 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9728 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.7562 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.2557 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.8423 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.0422 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5597 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.454 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.0835 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.0788 -DE/DX = 0.0 ! ! A14 A(4,3,14) 109.9446 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.4395 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5603 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.079 -DE/DX = 0.0 ! ! A18 A(3,4,13) 109.9457 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.4557 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.0814 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.4379 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.9248 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.2573 -DE/DX = 0.0 ! ! A24 A(4,5,17) 94.8278 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.9727 -DE/DX = 0.0 ! ! A26 A(6,5,17) 96.7507 -DE/DX = 0.0 ! ! A27 A(11,5,17) 98.0376 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.2169 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.3279 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.7324 -DE/DX = 0.0 ! ! A31 A(16,15,21) 134.7608 -DE/DX = 0.0 ! ! A32 A(16,15,23) 109.0146 -DE/DX = 0.0 ! ! A33 A(21,15,23) 116.2224 -DE/DX = 0.0 ! ! A34 A(2,16,15) 100.021 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.5827 -DE/DX = 0.0 ! ! A36 A(2,16,19) 88.6247 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9987 -DE/DX = 0.0 ! ! A38 A(15,16,19) 120.5055 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.1473 -DE/DX = 0.0 ! ! A40 A(5,17,16) 107.5714 -DE/DX = 0.0 ! ! A41 A(5,17,18) 100.0205 -DE/DX = 0.0 ! ! A42 A(5,17,20) 88.6187 -DE/DX = 0.0 ! ! A43 A(16,17,18) 107.0006 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.1495 -DE/DX = 0.0 ! ! A45 A(18,17,20) 120.5107 -DE/DX = 0.0 ! ! A46 A(17,18,22) 134.7621 -DE/DX = 0.0 ! ! A47 A(17,18,23) 109.0143 -DE/DX = 0.0 ! ! A48 A(22,18,23) 116.2214 -DE/DX = 0.0 ! ! A49 A(15,23,18) 107.9689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6867 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2358 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.8826 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -156.026 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.0515 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 104.4047 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 170.33 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -170.3295 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.2348 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 88.4893 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -155.9906 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.8644 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.4114 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 46.1086 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 68.4242 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -170.8516 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.3315 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.0321 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 57.5247 -DE/DX = 0.0 ! ! D22 D(1,2,16,19) -174.7887 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -174.967 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -63.4101 -DE/DX = 0.0 ! ! D25 D(3,2,16,19) 64.2764 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 67.6239 -DE/DX = 0.0 ! ! D27 D(8,2,16,17) 179.1807 -DE/DX = 0.0 ! ! D28 D(8,2,16,19) -53.1327 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0255 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.8333 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -123.8044 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.7796 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0282 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.3905 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 123.8569 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.3354 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0269 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.1942 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.8788 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -68.4512 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -88.5318 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.3952 -DE/DX = 0.0 ! ! D43 D(10,4,5,17) 170.8228 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 155.9502 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -46.1228 -DE/DX = 0.0 ! ! D46 D(13,4,5,17) 55.3048 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.6724 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 156.0368 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 169.2225 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -1.0683 -DE/DX = 0.0 ! ! D51 D(17,5,6,1) 65.8782 -DE/DX = 0.0 ! ! D52 D(17,5,6,12) -104.4125 -DE/DX = 0.0 ! ! D53 D(4,5,17,16) 63.4131 -DE/DX = 0.0 ! ! D54 D(4,5,17,18) 174.9682 -DE/DX = 0.0 ! ! D55 D(4,5,17,20) -64.2711 -DE/DX = 0.0 ! ! D56 D(6,5,17,16) -57.5263 -DE/DX = 0.0 ! ! D57 D(6,5,17,18) 54.0288 -DE/DX = 0.0 ! ! D58 D(6,5,17,20) 174.7895 -DE/DX = 0.0 ! ! D59 D(11,5,17,16) -179.1798 -DE/DX = 0.0 ! ! D60 D(11,5,17,18) -67.6246 -DE/DX = 0.0 ! ! D61 D(11,5,17,20) 53.136 -DE/DX = 0.0 ! ! D62 D(21,15,16,2) -68.9032 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 179.0851 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 25.4452 -DE/DX = 0.0 ! ! D65 D(23,15,16,2) 111.6791 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -0.3327 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -153.9725 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 0.5348 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -179.0043 -DE/DX = 0.0 ! ! D70 D(2,16,17,5) 0.0014 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -106.7175 -DE/DX = 0.0 ! ! D72 D(2,16,17,20) 101.5398 -DE/DX = 0.0 ! ! D73 D(15,16,17,5) 106.7247 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0058 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -151.7369 -DE/DX = 0.0 ! ! D76 D(19,16,17,5) -101.553 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 151.7281 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) -0.0146 -DE/DX = 0.0 ! ! D79 D(5,17,18,22) 68.9071 -DE/DX = 0.0 ! ! D80 D(5,17,18,23) -111.677 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -179.0931 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 0.3228 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -25.4352 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 153.9808 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -0.5312 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 179.0065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907911 -0.701070 -1.422822 2 6 0 -1.328363 -1.357654 -0.268346 3 6 0 -2.400022 -0.760351 0.578106 4 6 0 -2.399790 0.762617 0.575650 5 6 0 -1.328365 1.356858 -0.273171 6 6 0 -0.907905 0.696173 -1.425277 7 1 0 -0.437204 -1.258297 -2.247035 8 1 0 -1.175111 -2.444522 -0.166105 9 1 0 -3.387793 -1.128931 0.182399 10 1 0 -3.387638 1.130221 0.179245 11 1 0 -1.174890 2.444032 -0.174701 12 1 0 -0.437217 1.250483 -2.251466 13 1 0 -2.316428 1.147192 1.626835 14 1 0 -2.317270 -1.141542 1.630583 15 6 0 1.457813 -1.139508 0.182042 16 6 0 0.293989 -0.702588 1.002001 17 6 0 0.294190 0.705933 0.999621 18 6 0 1.458019 1.139787 0.178096 19 1 0 -0.100350 -1.345874 1.792679 20 1 0 -0.100151 1.352025 1.787987 21 8 0 1.930307 -2.220075 -0.132480 22 8 0 1.930709 2.219162 -0.140218 23 8 0 2.130549 -0.000769 -0.303602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.496722 1.490537 0.000000 4 C 2.891707 2.521078 1.522971 0.000000 5 C 2.394482 2.714516 2.521051 1.490494 0.000000 6 C 1.397245 2.394469 2.891612 2.496767 1.393068 7 H 1.100633 2.172383 3.475920 3.987905 3.395488 8 H 2.165724 1.102371 2.211490 3.512233 3.805974 9 H 2.984898 2.120551 1.126112 2.169966 3.260052 10 H 3.474088 3.260440 2.169963 1.126105 2.120531 11 H 3.394223 3.805934 3.512227 2.211461 1.102360 12 H 2.171811 3.395481 3.987799 3.475959 2.172352 13 H 3.834110 3.292755 2.178427 1.122425 2.151803 14 H 3.391694 2.151876 1.122436 2.178421 3.293056 15 C 2.892139 2.830762 3.896603 4.319040 3.768534 16 C 2.706350 2.162156 2.727768 3.095973 2.915375 17 C 3.048431 2.915272 3.096198 2.727727 2.162495 18 C 3.398428 3.768348 4.319145 3.896537 2.831024 19 H 3.377480 2.399162 2.665805 3.348780 3.616700 20 H 3.895763 3.616541 3.348933 2.665615 2.399355 21 O 3.468118 3.373598 4.624659 5.305435 4.840784 22 O 4.269730 4.840618 5.305536 4.624631 3.373842 23 O 3.312901 3.715703 4.677653 4.677586 3.715933 6 7 8 9 10 6 C 0.000000 7 H 2.171819 0.000000 8 H 3.394243 2.506373 0.000000 9 H 3.473540 3.824247 2.597730 0.000000 10 H 2.985292 4.505210 4.218215 2.259154 0.000000 11 H 2.165694 4.306505 4.888562 4.217882 2.597620 12 H 1.100634 2.508784 4.306540 4.504578 3.824632 13 H 3.391570 4.932011 4.173446 2.900854 1.800915 14 H 3.834292 4.310939 2.496071 1.800949 2.900514 15 C 3.398503 3.083117 2.959147 4.845618 5.350708 16 C 3.048403 3.376342 2.560676 3.795924 4.194103 17 C 2.706521 3.864441 3.666487 4.194231 3.795905 18 C 2.892265 3.901786 4.460843 5.350608 4.845667 19 H 3.895811 4.054679 2.489773 3.667063 4.420462 20 H 3.377525 4.817550 4.403156 4.420594 3.666718 21 O 4.269810 3.316846 3.113700 5.438009 6.293028 22 O 3.468227 4.705147 5.603279 6.292875 5.438076 23 O 3.313017 3.457117 4.113176 5.653410 5.653553 11 12 13 14 15 11 H 0.000000 12 H 2.506327 0.000000 13 H 2.496084 4.310839 0.000000 14 H 4.173778 4.932210 2.288738 0.000000 15 C 4.460958 3.901943 4.643417 4.043454 0.000000 16 C 3.666531 3.864479 3.259814 2.721483 1.489200 17 C 2.560901 3.376545 2.720925 3.260521 2.329830 18 C 2.959347 3.083333 4.042939 4.644027 2.279298 19 H 4.403250 4.817641 3.339744 2.232210 2.250468 20 H 2.489917 4.054763 2.231549 3.340400 3.348738 21 O 5.603385 4.705321 5.698108 4.723720 1.220573 22 O 3.113921 3.317044 4.723323 5.698719 3.407073 23 O 4.113343 3.457344 4.981968 4.982522 1.408954 16 17 18 19 20 16 C 0.000000 17 C 1.408523 0.000000 18 C 2.329835 1.489171 0.000000 19 H 1.092928 2.234842 3.348717 0.000000 20 H 2.234850 1.092914 2.250487 2.697904 0.000000 21 O 2.503467 3.538369 3.407078 2.931557 4.535510 22 O 3.538380 2.503455 1.220578 4.535501 2.931602 23 O 2.360106 2.360091 1.408969 3.343742 3.343773 21 22 23 21 O 0.000000 22 O 4.439243 0.000000 23 O 2.234882 2.234887 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 -0.846044 0.698628 1.436073 2 6 0 -1.303288 1.357256 0.296848 3 6 0 -2.401688 0.761526 -0.515756 4 6 0 -2.401605 -0.761445 -0.515949 5 6 0 -1.303539 -1.357260 0.296964 6 6 0 -0.846167 -0.698617 1.436105 7 1 0 -0.349006 1.254378 2.245696 8 1 0 -1.153238 2.444286 0.191618 9 1 0 -3.376176 1.129510 -0.087867 10 1 0 -3.376256 -1.129644 -0.088636 11 1 0 -1.153471 -2.444275 0.191728 12 1 0 -0.349251 -1.254406 2.245776 13 1 0 -2.352130 -1.144200 -1.569936 14 1 0 -2.352750 1.144537 -1.569687 15 6 0 1.466940 1.139633 -0.243237 16 6 0 0.277298 0.704247 -1.026121 17 6 0 0.277364 -0.704276 -1.026191 18 6 0 1.466933 -1.139665 -0.243251 19 1 0 -0.142155 1.348943 -1.802600 20 1 0 -0.142208 -1.348961 -1.802594 21 8 0 1.949461 2.219607 0.057808 22 8 0 1.949449 -2.219636 0.057833 23 8 0 2.154768 -0.000011 0.218558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577584 0.8581370 0.6509705 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97002 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19773 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083375 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150377 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.909894 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678870 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206984 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678850 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826745 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826736 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265269 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265273 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258689 Mulliken charges: 1 1 C -0.150335 2 C -0.083426 3 C -0.140039 4 C -0.140041 5 C -0.083375 6 C -0.150377 7 H 0.152720 8 H 0.138724 9 H 0.099374 10 H 0.099378 11 H 0.138725 12 H 0.152718 13 H 0.090106 14 H 0.090108 15 C 0.321130 16 C -0.206844 17 C -0.206984 18 C 0.321150 19 H 0.173255 20 H 0.173264 21 O -0.265269 22 O -0.265273 23 O -0.258689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002386 2 C 0.055298 3 C 0.049443 4 C 0.049443 5 C 0.055350 6 C 0.002341 15 C 0.321130 16 C -0.033589 17 C -0.033720 18 C 0.321150 21 O -0.265269 22 O -0.265273 23 O -0.258689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8575 Y= 0.0002 Z= -1.9274 Tot= 6.1664 N-N= 4.686239535805D+02 E-N=-8.394513007996D+02 KE=-4.711710113428D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RAM1|ZDO|C10H10O3|KK2311|03-Dec-201 3|0||# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity||KK_en do_AM1_1_2A_der||0,1|C,-0.9079110898,-0.7010696214,-1.4228219248|C,-1. 3283634677,-1.3576536677,-0.2683458435|C,-2.4000215544,-0.7603513096,0 .5781057947|C,-2.3997901207,0.7626174573,0.5756497903|C,-1.3283645899, 1.3568581048,-0.2731711261|C,-0.9079045706,0.6961734361,-1.4252774163| H,-0.4372038367,-1.2582967845,-2.2470345705|H,-1.1751107009,-2.4445221 05,-0.1661046499|H,-3.3877935,-1.1289308934,0.1823993465|H,-3.38763820 58,1.1302211586,0.1792449415|H,-1.1748898442,2.4440319881,-0.174701084 |H,-0.4372165649,1.2504834439,-2.2514663085|H,-2.3164284546,1.14719204 83,1.6268352538|H,-2.3172695694,-1.1415424276,1.6305829274|C,1.4578127 934,-1.1395081272,0.1820418596|C,0.2939894418,-0.7025879707,1.00200080 95|C,0.2941897901,0.705933146,0.9996205017|C,1.4580194595,1.1397865762 ,0.1780955577|H,-0.1003495235,-1.345874373,1.7926788174|H,-0.100150922 4,1.3520253171,1.7879867497|O,1.9303070253,-2.2200749868,-0.1324797337 |O,1.9307094322,2.2191616185,-0.1402178597|O,2.1305486629,-0.000768978 1,-0.3036018728||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD =6.944e-009|RMSF=1.306e-005|Dipole=-2.2789395,0.0015915,0.8319592|PG=C 01 [X(C10H10O3)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:11:57 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" -------------------- KK_endo_AM1_1_2A_der -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9079110898,-0.7010696214,-1.4228219248 C,0,-1.3283634677,-1.3576536677,-0.2683458435 C,0,-2.4000215544,-0.7603513096,0.5781057947 C,0,-2.3997901207,0.7626174573,0.5756497903 C,0,-1.3283645899,1.3568581048,-0.2731711261 C,0,-0.9079045706,0.6961734361,-1.4252774163 H,0,-0.4372038367,-1.2582967845,-2.2470345705 H,0,-1.1751107009,-2.444522105,-0.1661046499 H,0,-3.3877935,-1.1289308934,0.1823993465 H,0,-3.3876382058,1.1302211586,0.1792449415 H,0,-1.1748898442,2.4440319881,-0.174701084 H,0,-0.4372165649,1.2504834439,-2.2514663085 H,0,-2.3164284546,1.1471920483,1.6268352538 H,0,-2.3172695694,-1.1415424276,1.6305829274 C,0,1.4578127934,-1.1395081272,0.1820418596 C,0,0.2939894418,-0.7025879707,1.0020008095 C,0,0.2941897901,0.705933146,0.9996205017 C,0,1.4580194595,1.1397865762,0.1780955577 H,0,-0.1003495235,-1.345874373,1.7926788174 H,0,-0.1001509224,1.3520253171,1.7879867497 O,0,1.9303070253,-2.2200749868,-0.1324797337 O,0,1.9307094322,2.2191616185,-0.1402178597 O,0,2.1305486629,-0.0007689781,-0.3036018728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1622 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.523 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1261 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1224 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.1625 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.2206 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.409 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2144 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7335 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3287 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9167 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9728 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.7562 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.2557 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.8423 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.0422 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5597 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.454 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.0835 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.0788 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 109.9446 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.4395 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5603 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.079 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 109.9457 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.4557 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.0814 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.4379 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.9248 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 116.2573 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 94.8278 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.9727 calculate D2E/DX2 analytically ! ! A26 A(6,5,17) 96.7507 calculate D2E/DX2 analytically ! ! A27 A(11,5,17) 98.0376 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.2169 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.3279 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.7324 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 134.7608 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 109.0146 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 116.2224 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 100.021 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 107.5827 calculate D2E/DX2 analytically ! ! A36 A(2,16,19) 88.6247 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9987 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 120.5055 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 126.1473 calculate D2E/DX2 analytically ! ! A40 A(5,17,16) 107.5714 calculate D2E/DX2 analytically ! ! A41 A(5,17,18) 100.0205 calculate D2E/DX2 analytically ! ! A42 A(5,17,20) 88.6187 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 107.0006 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 126.1495 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 120.5107 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 134.7621 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 109.0143 calculate D2E/DX2 analytically ! ! A48 A(22,18,23) 116.2214 calculate D2E/DX2 analytically ! ! A49 A(15,23,18) 107.9689 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6867 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.2358 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.8826 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -156.026 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 1.0515 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 104.4047 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0015 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.33 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.3295 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.2348 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 88.4893 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -155.9906 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.8644 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.4114 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 46.1086 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.4242 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -170.8516 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.3315 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.0321 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 57.5247 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,19) -174.7887 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -174.967 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -63.4101 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,19) 64.2764 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 67.6239 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,17) 179.1807 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,19) -53.1327 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0255 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.8333 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -123.8044 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.7796 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0282 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.3905 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 123.8569 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.3354 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0269 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 32.1942 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.8788 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,17) -68.4512 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -88.5318 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 69.3952 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,17) 170.8228 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 155.9502 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -46.1228 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,17) 55.3048 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6724 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 156.0368 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 169.2225 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -1.0683 calculate D2E/DX2 analytically ! ! D51 D(17,5,6,1) 65.8782 calculate D2E/DX2 analytically ! ! D52 D(17,5,6,12) -104.4125 calculate D2E/DX2 analytically ! ! D53 D(4,5,17,16) 63.4131 calculate D2E/DX2 analytically ! ! D54 D(4,5,17,18) 174.9682 calculate D2E/DX2 analytically ! ! D55 D(4,5,17,20) -64.2711 calculate D2E/DX2 analytically ! ! D56 D(6,5,17,16) -57.5263 calculate D2E/DX2 analytically ! ! D57 D(6,5,17,18) 54.0288 calculate D2E/DX2 analytically ! ! D58 D(6,5,17,20) 174.7895 calculate D2E/DX2 analytically ! ! D59 D(11,5,17,16) -179.1798 calculate D2E/DX2 analytically ! ! D60 D(11,5,17,18) -67.6246 calculate D2E/DX2 analytically ! ! D61 D(11,5,17,20) 53.136 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,2) -68.9032 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) 179.0851 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) 25.4452 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,2) 111.6791 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -0.3327 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -153.9725 calculate D2E/DX2 analytically ! ! D68 D(16,15,23,18) 0.5348 calculate D2E/DX2 analytically ! ! D69 D(21,15,23,18) -179.0043 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,5) 0.0014 calculate D2E/DX2 analytically ! ! D71 D(2,16,17,18) -106.7175 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,20) 101.5398 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,5) 106.7247 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0058 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -151.7369 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,5) -101.553 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 151.7281 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) -0.0146 calculate D2E/DX2 analytically ! ! D79 D(5,17,18,22) 68.9071 calculate D2E/DX2 analytically ! ! D80 D(5,17,18,23) -111.677 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,22) -179.0931 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) 0.3228 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,22) -25.4352 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,23) 153.9808 calculate D2E/DX2 analytically ! ! D85 D(17,18,23,15) -0.5312 calculate D2E/DX2 analytically ! ! D86 D(22,18,23,15) 179.0065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907911 -0.701070 -1.422822 2 6 0 -1.328363 -1.357654 -0.268346 3 6 0 -2.400022 -0.760351 0.578106 4 6 0 -2.399790 0.762617 0.575650 5 6 0 -1.328365 1.356858 -0.273171 6 6 0 -0.907905 0.696173 -1.425277 7 1 0 -0.437204 -1.258297 -2.247035 8 1 0 -1.175111 -2.444522 -0.166105 9 1 0 -3.387793 -1.128931 0.182399 10 1 0 -3.387638 1.130221 0.179245 11 1 0 -1.174890 2.444032 -0.174701 12 1 0 -0.437217 1.250483 -2.251466 13 1 0 -2.316428 1.147192 1.626835 14 1 0 -2.317270 -1.141542 1.630583 15 6 0 1.457813 -1.139508 0.182042 16 6 0 0.293989 -0.702588 1.002001 17 6 0 0.294190 0.705933 0.999621 18 6 0 1.458019 1.139787 0.178096 19 1 0 -0.100350 -1.345874 1.792679 20 1 0 -0.100151 1.352025 1.787987 21 8 0 1.930307 -2.220075 -0.132480 22 8 0 1.930709 2.219162 -0.140218 23 8 0 2.130549 -0.000769 -0.303602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.496722 1.490537 0.000000 4 C 2.891707 2.521078 1.522971 0.000000 5 C 2.394482 2.714516 2.521051 1.490494 0.000000 6 C 1.397245 2.394469 2.891612 2.496767 1.393068 7 H 1.100633 2.172383 3.475920 3.987905 3.395488 8 H 2.165724 1.102371 2.211490 3.512233 3.805974 9 H 2.984898 2.120551 1.126112 2.169966 3.260052 10 H 3.474088 3.260440 2.169963 1.126105 2.120531 11 H 3.394223 3.805934 3.512227 2.211461 1.102360 12 H 2.171811 3.395481 3.987799 3.475959 2.172352 13 H 3.834110 3.292755 2.178427 1.122425 2.151803 14 H 3.391694 2.151876 1.122436 2.178421 3.293056 15 C 2.892139 2.830762 3.896603 4.319040 3.768534 16 C 2.706350 2.162156 2.727768 3.095973 2.915375 17 C 3.048431 2.915272 3.096198 2.727727 2.162495 18 C 3.398428 3.768348 4.319145 3.896537 2.831024 19 H 3.377480 2.399162 2.665805 3.348780 3.616700 20 H 3.895763 3.616541 3.348933 2.665615 2.399355 21 O 3.468118 3.373598 4.624659 5.305435 4.840784 22 O 4.269730 4.840618 5.305536 4.624631 3.373842 23 O 3.312901 3.715703 4.677653 4.677586 3.715933 6 7 8 9 10 6 C 0.000000 7 H 2.171819 0.000000 8 H 3.394243 2.506373 0.000000 9 H 3.473540 3.824247 2.597730 0.000000 10 H 2.985292 4.505210 4.218215 2.259154 0.000000 11 H 2.165694 4.306505 4.888562 4.217882 2.597620 12 H 1.100634 2.508784 4.306540 4.504578 3.824632 13 H 3.391570 4.932011 4.173446 2.900854 1.800915 14 H 3.834292 4.310939 2.496071 1.800949 2.900514 15 C 3.398503 3.083117 2.959147 4.845618 5.350708 16 C 3.048403 3.376342 2.560676 3.795924 4.194103 17 C 2.706521 3.864441 3.666487 4.194231 3.795905 18 C 2.892265 3.901786 4.460843 5.350608 4.845667 19 H 3.895811 4.054679 2.489773 3.667063 4.420462 20 H 3.377525 4.817550 4.403156 4.420594 3.666718 21 O 4.269810 3.316846 3.113700 5.438009 6.293028 22 O 3.468227 4.705147 5.603279 6.292875 5.438076 23 O 3.313017 3.457117 4.113176 5.653410 5.653553 11 12 13 14 15 11 H 0.000000 12 H 2.506327 0.000000 13 H 2.496084 4.310839 0.000000 14 H 4.173778 4.932210 2.288738 0.000000 15 C 4.460958 3.901943 4.643417 4.043454 0.000000 16 C 3.666531 3.864479 3.259814 2.721483 1.489200 17 C 2.560901 3.376545 2.720925 3.260521 2.329830 18 C 2.959347 3.083333 4.042939 4.644027 2.279298 19 H 4.403250 4.817641 3.339744 2.232210 2.250468 20 H 2.489917 4.054763 2.231549 3.340400 3.348738 21 O 5.603385 4.705321 5.698108 4.723720 1.220573 22 O 3.113921 3.317044 4.723323 5.698719 3.407073 23 O 4.113343 3.457344 4.981968 4.982522 1.408954 16 17 18 19 20 16 C 0.000000 17 C 1.408523 0.000000 18 C 2.329835 1.489171 0.000000 19 H 1.092928 2.234842 3.348717 0.000000 20 H 2.234850 1.092914 2.250487 2.697904 0.000000 21 O 2.503467 3.538369 3.407078 2.931557 4.535510 22 O 3.538380 2.503455 1.220578 4.535501 2.931602 23 O 2.360106 2.360091 1.408969 3.343742 3.343773 21 22 23 21 O 0.000000 22 O 4.439243 0.000000 23 O 2.234882 2.234887 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 -0.846044 0.698628 1.436073 2 6 0 -1.303288 1.357256 0.296848 3 6 0 -2.401688 0.761526 -0.515756 4 6 0 -2.401605 -0.761445 -0.515949 5 6 0 -1.303539 -1.357260 0.296964 6 6 0 -0.846167 -0.698617 1.436105 7 1 0 -0.349006 1.254378 2.245696 8 1 0 -1.153238 2.444286 0.191618 9 1 0 -3.376176 1.129510 -0.087867 10 1 0 -3.376256 -1.129644 -0.088636 11 1 0 -1.153471 -2.444275 0.191728 12 1 0 -0.349251 -1.254406 2.245776 13 1 0 -2.352130 -1.144200 -1.569936 14 1 0 -2.352750 1.144537 -1.569687 15 6 0 1.466940 1.139633 -0.243237 16 6 0 0.277298 0.704247 -1.026121 17 6 0 0.277364 -0.704276 -1.026191 18 6 0 1.466933 -1.139665 -0.243251 19 1 0 -0.142155 1.348943 -1.802600 20 1 0 -0.142208 -1.348961 -1.802594 21 8 0 1.949461 2.219607 0.057808 22 8 0 1.949449 -2.219636 0.057833 23 8 0 2.154768 -0.000011 0.218558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577584 0.8581370 0.6509705 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6239535805 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\KK_endo_frozen_DER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047857239E-01 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97002 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19773 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083375 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150377 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.909894 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678870 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206844 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206984 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678850 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826745 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826736 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265269 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265273 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258689 Mulliken charges: 1 1 C -0.150335 2 C -0.083426 3 C -0.140039 4 C -0.140041 5 C -0.083375 6 C -0.150377 7 H 0.152720 8 H 0.138724 9 H 0.099374 10 H 0.099378 11 H 0.138725 12 H 0.152718 13 H 0.090106 14 H 0.090108 15 C 0.321130 16 C -0.206844 17 C -0.206984 18 C 0.321150 19 H 0.173255 20 H 0.173264 21 O -0.265269 22 O -0.265273 23 O -0.258689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002386 2 C 0.055298 3 C 0.049443 4 C 0.049443 5 C 0.055350 6 C 0.002341 15 C 0.321130 16 C -0.033589 17 C -0.033720 18 C 0.321150 21 O -0.265269 22 O -0.265273 23 O -0.258689 APT charges: 1 1 C -0.188882 2 C -0.066613 3 C -0.041870 4 C -0.041953 5 C -0.066272 6 C -0.189098 7 H 0.147461 8 H 0.098176 9 H 0.050489 10 H 0.050508 11 H 0.098148 12 H 0.147453 13 H 0.036089 14 H 0.036090 15 C 1.115003 16 C -0.150563 17 C -0.151007 18 C 1.115137 19 H 0.116770 20 H 0.116807 21 O -0.711032 22 O -0.711061 23 O -0.809780 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041422 2 C 0.031562 3 C 0.044709 4 C 0.044644 5 C 0.031876 6 C -0.041646 15 C 1.115003 16 C -0.033792 17 C -0.034200 18 C 1.115137 21 O -0.711032 22 O -0.711061 23 O -0.809780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8575 Y= 0.0002 Z= -1.9274 Tot= 6.1664 N-N= 4.686239535805D+02 E-N=-8.394513007953D+02 KE=-4.711710113485D+01 Exact polarizability: 98.593 0.000 121.596 -0.856 0.003 82.629 Approx polarizability: 66.329 0.000 116.031 -0.823 0.004 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.5706 -2.4260 -0.5596 -0.0104 0.3320 1.0396 Low frequencies --- 2.3395 62.4594 111.7235 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5103755 23.5658870 8.9823503 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.5706 62.4594 111.7234 Red. masses -- 6.7022 4.3319 6.8008 Frc consts -- 2.5689 0.0100 0.0500 IR Inten -- 71.5181 1.5334 3.4353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 4 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 5 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 6 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 7 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.37 0.00 -0.17 8 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 9 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 10 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 13 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 14 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 22 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6311 166.4028 188.0523 Red. masses -- 7.1840 15.5245 2.2257 Frc consts -- 0.0547 0.2533 0.0464 IR Inten -- 0.2325 0.9948 0.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 0.05 0.02 3 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 4 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 5 6 -0.11 0.07 0.06 0.02 0.00 0.00 0.09 0.05 -0.03 6 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 7 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 8 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 9 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 10 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 11 1 -0.23 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 12 1 -0.14 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 14 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 15 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 19 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.8107 241.4054 340.3412 Red. masses -- 4.0734 3.2211 3.0428 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6942 0.6170 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 3 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 4 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 5 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 6 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 7 1 -0.24 0.00 0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 8 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 9 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 10 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 12 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 13 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 14 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 19 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 20 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.2913 447.5299 492.4044 Red. masses -- 10.8442 7.7051 2.1134 Frc consts -- 0.9833 0.9092 0.3019 IR Inten -- 18.4948 0.2204 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 -0.03 0.01 0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 4 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01 5 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 6 6 0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 7 1 0.07 0.00 0.01 -0.11 0.06 0.02 0.53 -0.06 -0.26 8 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 9 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 10 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 11 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 1 0.07 0.00 0.01 0.11 0.06 -0.02 -0.53 -0.06 0.26 13 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 14 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 15 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 16 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02 17 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 18 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 1 -0.20 -0.01 -0.11 -0.08 0.18 0.37 -0.03 0.05 0.07 20 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 21 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 22 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6581 583.2125 600.5835 Red. masses -- 6.4141 5.5391 5.4332 Frc consts -- 1.1417 1.1101 1.1547 IR Inten -- 11.8646 0.8275 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 4 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 5 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 6 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 7 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 8 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 9 1 -0.08 0.10 -0.12 0.19 -0.14 0.09 0.16 -0.13 0.28 10 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 11 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 12 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 13 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 14 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 15 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 16 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 17 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 18 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 19 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 20 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 21 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 22 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 23 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8399 698.3418 732.3184 Red. masses -- 7.2716 12.1313 5.9005 Frc consts -- 1.9685 3.4857 1.8644 IR Inten -- 6.6290 1.4026 5.9309 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 4 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 5 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 6 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 7 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 8 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 9 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 10 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 11 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 13 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 14 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 15 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 16 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 17 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 18 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 19 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 20 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 21 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 22 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 23 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3599 800.3098 801.8482 Red. masses -- 6.3593 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2961 0.9126 62.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 5 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 7 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 8 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 9 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 10 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 11 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 12 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 13 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 14 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6946 895.8324 974.0013 Red. masses -- 1.5252 1.1396 1.5946 Frc consts -- 0.6954 0.5388 0.8913 IR Inten -- 1.6588 15.7570 0.1883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 3 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 4 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 5 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 6 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 7 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.21 -0.05 -0.21 8 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 9 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 10 1 0.15 0.02 0.20 0.01 0.11 0.09 -0.12 -0.03 -0.14 11 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 12 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 13 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 14 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 15 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 20 1 -0.02 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7569 982.9118 995.1533 Red. masses -- 1.3121 1.4266 1.9004 Frc consts -- 0.7436 0.8120 1.1089 IR Inten -- 1.7840 6.1719 0.0640 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 0.04 0.06 0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 -0.12 0.00 3 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 0.04 -0.08 4 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 0.04 0.08 5 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 -0.12 0.00 6 6 0.05 0.00 0.00 0.11 0.02 -0.06 -0.04 0.06 -0.08 7 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 0.10 0.08 0.02 8 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 -0.26 -0.06 0.14 9 1 -0.07 -0.16 0.01 0.04 0.01 0.06 0.11 0.13 0.14 10 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 -0.11 0.13 -0.14 11 1 0.38 0.05 -0.23 0.20 0.03 -0.14 0.26 -0.06 -0.14 12 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 -0.10 0.08 -0.02 13 1 -0.05 -0.18 0.03 0.02 0.03 0.00 0.24 0.06 0.08 14 1 -0.05 0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 -0.08 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 -0.01 -0.04 17 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 -0.01 0.04 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 19 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 -0.34 0.15 0.31 20 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 0.33 0.15 -0.31 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7453 1060.4041 1071.4029 Red. masses -- 2.1771 1.6518 1.9844 Frc consts -- 1.4378 1.0944 1.3421 IR Inten -- 1.7718 2.3196 7.1654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 2 6 0.07 0.07 0.02 -0.04 0.04 0.04 0.04 0.01 -0.02 3 6 -0.10 0.14 -0.07 0.01 -0.01 -0.12 -0.03 0.00 0.04 4 6 -0.10 -0.14 -0.07 -0.01 -0.01 0.12 0.03 0.00 -0.04 5 6 0.07 -0.07 0.02 0.04 0.04 -0.04 -0.04 0.01 0.02 6 6 0.01 0.02 0.02 -0.05 -0.01 -0.04 0.02 0.00 0.00 7 1 0.09 -0.16 0.08 0.03 -0.20 0.17 0.03 -0.02 -0.02 8 1 0.25 0.09 0.45 0.21 -0.01 -0.08 -0.04 0.03 0.04 9 1 -0.07 0.16 -0.08 0.11 -0.08 0.20 -0.09 0.00 -0.15 10 1 -0.08 -0.17 -0.08 -0.11 -0.07 -0.20 0.09 0.00 0.15 11 1 0.25 -0.09 0.45 -0.22 -0.01 0.07 0.04 0.03 -0.04 12 1 0.08 0.16 0.08 -0.03 -0.20 -0.18 -0.03 -0.02 0.02 13 1 -0.07 -0.18 -0.04 0.40 -0.13 0.16 -0.11 -0.04 -0.02 14 1 -0.09 0.17 -0.04 -0.40 -0.13 -0.16 0.11 -0.04 0.02 15 6 0.01 0.01 0.02 0.01 0.01 0.01 0.03 0.03 0.05 16 6 -0.03 0.02 -0.05 -0.04 0.02 0.01 -0.06 0.03 -0.09 17 6 -0.03 -0.01 -0.05 0.04 0.02 0.00 0.06 0.03 0.09 18 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.03 0.03 -0.05 19 1 -0.04 0.19 0.11 0.06 -0.19 -0.22 -0.56 -0.30 -0.08 20 1 -0.05 -0.20 0.11 -0.06 -0.19 0.22 0.56 -0.30 0.08 21 8 0.01 0.03 0.01 0.00 0.02 0.00 0.01 0.06 0.00 22 8 0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 0.06 0.00 23 8 0.03 0.00 0.01 0.00 -0.06 0.00 0.00 -0.17 0.00 31 32 33 A A A Frequencies -- 1094.0831 1099.5988 1099.7174 Red. masses -- 1.5823 2.3688 1.7798 Frc consts -- 1.1159 1.6875 1.2682 IR Inten -- 5.1763 7.7855 13.9801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 4 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 7 1 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 -0.34 0.19 8 1 0.03 -0.03 -0.16 0.03 0.00 0.06 -0.05 0.11 0.16 9 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 10 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 11 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 12 1 -0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 -0.34 -0.19 13 1 0.06 -0.05 0.05 0.01 -0.03 0.01 0.08 -0.25 0.10 14 1 0.06 0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 -0.10 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 16 6 -0.10 0.03 -0.06 0.13 0.01 0.10 0.04 -0.02 -0.01 17 6 -0.10 -0.03 -0.06 0.13 -0.01 0.10 -0.04 -0.02 0.01 18 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 19 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.02 0.12 0.14 20 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 21 8 0.02 0.05 0.02 -0.04 -0.07 -0.02 0.00 -0.02 0.00 22 8 0.02 -0.05 0.02 -0.04 0.07 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4538 1170.7252 1182.0143 Red. masses -- 1.2128 1.1503 1.2225 Frc consts -- 0.9706 0.9289 1.0063 IR Inten -- 1.6756 1.5626 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 4 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 5 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 6 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 7 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 8 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 9 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 10 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 11 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 12 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 13 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 14 1 -0.26 -0.35 -0.18 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 20 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5307 1204.0969 1208.9121 Red. masses -- 1.4137 1.1498 3.0634 Frc consts -- 1.2025 0.9822 2.6378 IR Inten -- 1.1229 33.2128 233.8892 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 0.01 0.00 2 6 0.03 0.08 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 3 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 5 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.00 6 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 0.01 0.00 7 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 -0.02 0.14 -0.08 8 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 0.19 0.00 0.31 9 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 -0.03 -0.04 -0.01 10 1 -0.13 0.11 -0.13 0.01 0.01 0.00 0.03 -0.04 0.01 11 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 -0.19 0.00 -0.31 12 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 0.02 0.14 0.08 13 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 0.02 -0.13 0.04 14 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 -0.02 -0.13 -0.04 15 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.12 0.14 -0.10 16 6 0.02 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.05 0.02 17 6 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.02 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.12 0.14 0.10 19 1 -0.07 0.00 0.04 -0.04 -0.08 -0.06 0.33 0.33 0.16 20 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 -0.33 0.33 -0.16 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4145 1306.6208 1335.6773 Red. masses -- 1.1164 2.8489 1.3215 Frc consts -- 1.0121 2.8657 1.3891 IR Inten -- 2.6950 10.9913 0.0588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 4 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 6 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 7 1 0.02 -0.04 0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 8 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 9 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 10 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 11 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 12 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 13 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 14 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 20 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 21 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4321 1391.5268 1403.8627 Red. masses -- 1.1138 8.0073 1.4316 Frc consts -- 1.2705 9.1353 1.6624 IR Inten -- 2.7781 207.3986 10.6043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 4 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 5 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 7 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 8 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 9 1 -0.07 0.25 -0.41 -0.03 0.10 -0.17 0.11 -0.17 0.42 10 1 0.07 0.25 0.41 -0.02 -0.06 -0.11 0.11 0.17 0.42 11 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 12 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 13 1 0.44 0.24 -0.08 -0.12 -0.04 0.01 0.48 0.12 -0.03 14 1 -0.43 0.24 0.08 -0.19 0.08 0.02 0.48 -0.12 -0.03 15 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 19 1 0.03 0.02 0.00 -0.22 -0.24 -0.18 -0.04 -0.02 0.00 20 1 -0.03 0.01 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2349 1441.4241 1479.9507 Red. masses -- 2.1058 2.3170 5.6586 Frc consts -- 2.4605 2.8363 7.3022 IR Inten -- 1.5143 3.1196 98.2506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 2 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 3 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 4 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 5 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 6 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 7 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 8 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 9 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 10 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 11 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 12 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 13 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 14 1 0.21 -0.38 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 20 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9469 1672.4216 1695.3104 Red. masses -- 4.5392 9.5409 8.4341 Frc consts -- 6.3835 15.7229 14.2819 IR Inten -- 2.8031 13.5490 18.2394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 3 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 4 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 5 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.14 0.34 6 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 7 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 8 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 9 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 10 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 11 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 13 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 14 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00 17 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 20 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3295 2175.7557 2985.5906 Red. masses -- 13.1577 12.8774 1.0862 Frc consts -- 34.1657 35.9170 5.7044 IR Inten -- 616.8426 199.9007 0.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1098 3078.4002 3079.2957 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8250 5.8568 5.8771 IR Inten -- 11.2884 6.3358 2.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 4 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.51 -0.20 -0.21 0.35 -0.12 -0.17 -0.35 0.12 0.17 10 1 0.51 0.20 -0.21 0.32 0.11 -0.16 0.37 0.13 -0.18 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 -0.14 -0.36 -0.04 0.18 0.53 -0.04 0.19 0.55 14 1 0.00 0.14 -0.36 -0.04 -0.20 0.57 0.04 0.18 -0.51 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4615 3165.4313 3179.4954 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4200 IR Inten -- 49.6091 10.5619 46.0607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 -0.01 0.00 6 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 7 1 -0.07 -0.08 -0.12 0.08 0.09 0.13 0.31 0.35 0.51 8 1 0.10 0.70 -0.07 -0.09 -0.64 0.07 0.02 0.16 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.65 0.07 -0.10 0.69 0.07 -0.02 0.16 0.02 12 1 0.07 -0.08 0.11 0.09 -0.10 0.14 -0.31 0.35 -0.51 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8661 3220.2376 3227.0463 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6021 6.6721 IR Inten -- 73.8587 52.7967 86.2497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 8 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.41 0.49 20 1 0.01 0.02 0.02 -0.27 -0.41 -0.49 0.27 0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.887012103.092162772.38537 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25776 0.85814 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.2 (Joules/Mol) 116.08895 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.86 160.74 163.49 239.42 270.56 (Kelvin) 319.14 347.33 489.67 564.42 643.89 708.46 790.83 839.11 864.10 975.26 1004.76 1053.64 1112.69 1151.47 1153.68 1265.68 1288.90 1401.37 1411.09 1414.19 1431.80 1523.30 1525.68 1541.51 1574.14 1582.08 1582.25 1676.83 1684.41 1700.65 1728.73 1732.42 1739.35 1784.68 1879.93 1921.74 2001.96 2002.09 2019.84 2026.13 2073.89 2129.32 2222.83 2406.24 2439.17 3020.46 3130.42 4295.59 4327.99 4429.13 4430.41 4552.95 4554.34 4574.58 4589.50 4633.20 4642.99 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.560 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339654D-68 -68.468963 -157.655614 Total V=0 0.421431D+17 16.624726 38.279846 Vib (Bot) 0.351245D-82 -82.454390 -189.858249 Vib (Bot) 1 0.330523D+01 0.519202 1.195506 Vib (Bot) 2 0.183253D+01 0.263050 0.605696 Vib (Bot) 3 0.180102D+01 0.255517 0.588350 Vib (Bot) 4 0.121248D+01 0.083675 0.192669 Vib (Bot) 5 0.106503D+01 0.027362 0.063004 Vib (Bot) 6 0.891089D+00 -0.050079 -0.115311 Vib (Bot) 7 0.811726D+00 -0.090591 -0.208593 Vib (Bot) 8 0.545467D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456896D+00 -0.340183 -0.783300 Vib (Bot) 10 0.383953D+00 -0.415722 -0.957234 Vib (Bot) 11 0.336020D+00 -0.473635 -1.090585 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253152 Vib (Bot) 13 0.260440D+00 -0.584293 -1.345384 Vib (Bot) 14 0.248475D+00 -0.604717 -1.392412 Vib (V=0) 0.435812D+03 2.639299 6.077211 Vib (V=0) 1 0.384283D+01 0.584652 1.346210 Vib (V=0) 2 0.239951D+01 0.380123 0.875266 Vib (V=0) 3 0.236913D+01 0.374589 0.862524 Vib (V=0) 4 0.181153D+01 0.258045 0.594172 Vib (V=0) 5 0.167656D+01 0.224419 0.516743 Vib (V=0) 6 0.152178D+01 0.182353 0.419883 Vib (V=0) 7 0.145336D+01 0.162374 0.373879 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113041D+01 0.053237 0.122583 Vib (V=0) 11 0.110242D+01 0.042347 0.097507 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106376D+01 0.026845 0.061813 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103541D+07 6.015111 13.850305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002918 0.000021800 0.000008156 2 6 0.000007182 0.000007392 -0.000005511 3 6 0.000001330 0.000001695 0.000006417 4 6 -0.000017360 -0.000013277 0.000005608 5 6 0.000045379 -0.000005921 -0.000003653 6 6 -0.000007892 -0.000020402 -0.000000349 7 1 -0.000000500 0.000000031 0.000005274 8 1 0.000003566 0.000003605 -0.000001305 9 1 -0.000004268 0.000000421 0.000001082 10 1 -0.000009928 -0.000000587 -0.000002128 11 1 -0.000000239 0.000004576 -0.000002650 12 1 0.000000641 0.000000151 0.000004551 13 1 -0.000002690 -0.000000532 0.000006347 14 1 0.000001417 0.000002173 -0.000005119 15 6 0.000011077 0.000005300 -0.000009362 16 6 -0.000029657 0.000004020 0.000013895 17 6 -0.000049062 -0.000011438 -0.000006490 18 6 0.000020265 0.000001349 -0.000006987 19 1 -0.000003657 0.000002654 0.000009211 20 1 0.000000262 0.000002057 0.000010610 21 8 0.000000753 0.000017229 -0.000002517 22 8 -0.000002673 -0.000025196 -0.000001201 23 8 0.000038971 0.000002900 -0.000023877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049062 RMS 0.000013061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037429 RMS 0.000007913 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06638 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05806 0.07200 0.07237 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16722 0.17271 0.25171 Eigenvalues --- 0.30784 0.31502 0.31749 0.32145 0.33629 Eigenvalues --- 0.34563 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37233 0.37826 0.38939 0.39521 0.40347 Eigenvalues --- 0.40588 0.44245 0.49745 0.53864 0.60798 Eigenvalues --- 0.67283 1.17456 1.18350 Eigenvectors required to have negative eigenvalues: R6 R15 R20 D77 D75 1 0.57056 0.57027 -0.14527 0.13514 -0.13511 R2 R1 R13 D1 D47 1 0.12685 -0.12599 -0.12596 -0.11275 0.11272 Angle between quadratic step and forces= 80.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013661 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 -0.00001 0.00000 -0.00007 -0.00007 2.63249 R2 2.64041 -0.00002 0.00000 -0.00001 -0.00001 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R5 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R6 4.08588 -0.00001 0.00000 0.00044 0.00044 4.08632 R7 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R8 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R9 2.12110 -0.00001 0.00000 -0.00001 -0.00001 2.12108 R10 2.81662 0.00003 0.00000 0.00007 0.00007 2.81670 R11 2.12803 0.00001 0.00000 0.00002 0.00002 2.12805 R12 2.12108 0.00001 0.00000 0.00001 0.00001 2.12109 R13 2.63252 -0.00001 0.00000 -0.00003 -0.00003 2.63249 R14 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R15 4.08652 -0.00001 0.00000 -0.00020 -0.00020 4.08632 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.81418 0.00004 0.00000 0.00006 0.00006 2.81424 R18 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R19 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R20 2.66172 -0.00002 0.00000 -0.00006 -0.00006 2.66166 R21 2.06534 0.00001 0.00000 0.00000 0.00000 2.06534 R22 2.81413 0.00004 0.00000 0.00011 0.00011 2.81424 R23 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R24 2.30656 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R25 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 A1 2.06323 0.00001 0.00000 0.00003 0.00003 2.06326 A2 2.10720 -0.00001 0.00000 -0.00004 -0.00004 2.10716 A3 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A4 2.09294 0.00000 0.00000 0.00008 0.00008 2.09302 A5 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A6 1.68871 0.00000 0.00000 -0.00010 -0.00010 1.68861 A7 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A8 1.65531 0.00000 0.00000 -0.00011 -0.00011 1.65520 A9 1.71116 0.00000 0.00000 -0.00006 -0.00006 1.71110 A10 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A11 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A12 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A13 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A14 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A15 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A16 1.98200 -0.00001 0.00000 -0.00001 -0.00001 1.98199 A17 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A18 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91890 A19 1.87546 0.00001 0.00000 0.00001 0.00001 1.87546 A20 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A21 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A22 2.09308 0.00000 0.00000 -0.00006 -0.00006 2.09302 A23 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A24 1.65506 0.00000 0.00000 0.00014 0.00014 1.65520 A25 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A26 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A27 1.71108 0.00000 0.00000 0.00002 0.00002 1.71110 A28 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A29 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A30 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A31 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A32 1.90266 0.00002 0.00000 0.00006 0.00006 1.90272 A33 2.02846 -0.00002 0.00000 -0.00007 -0.00007 2.02839 A34 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A35 1.87767 0.00000 0.00000 -0.00010 -0.00010 1.87757 A36 1.54679 0.00000 0.00000 -0.00008 -0.00008 1.54671 A37 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A38 2.10322 0.00001 0.00000 0.00007 0.00007 2.10329 A39 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A40 1.87748 0.00000 0.00000 0.00010 0.00010 1.87757 A41 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A42 1.54669 0.00000 0.00000 0.00002 0.00002 1.54671 A43 1.86751 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A44 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A45 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90266 0.00002 0.00000 0.00006 0.00006 1.90272 A48 2.02845 -0.00002 0.00000 -0.00005 -0.00005 2.02839 A49 1.88441 -0.00003 0.00000 -0.00008 -0.00008 1.88433 D1 0.58794 0.00000 0.00000 -0.00017 -0.00017 0.58778 D2 -2.95372 0.00000 0.00000 0.00015 0.00015 -2.95357 D3 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D4 -2.72317 0.00000 0.00000 -0.00022 -0.00022 -2.72339 D5 0.01835 0.00000 0.00000 0.00010 0.00010 0.01845 D6 1.82221 0.00000 0.00000 -0.00004 -0.00004 1.82216 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.97282 0.00000 0.00000 -0.00009 -0.00009 2.97273 D9 -2.97281 0.00000 0.00000 0.00008 0.00008 -2.97273 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.56260 0.00000 0.00000 0.00040 0.00040 -0.56220 D12 1.54443 0.00000 0.00000 0.00041 0.00041 1.54484 D13 -2.72255 0.00000 0.00000 0.00041 0.00041 -2.72214 D14 2.96469 0.00000 0.00000 0.00010 0.00010 2.96480 D15 -1.21146 0.00000 0.00000 0.00012 0.00012 -1.21134 D16 0.80475 0.00000 0.00000 0.00011 0.00011 0.80486 D17 1.19423 0.00000 0.00000 0.00023 0.00023 1.19446 D18 -2.98192 0.00000 0.00000 0.00024 0.00024 -2.98168 D19 -0.96572 0.00000 0.00000 0.00023 0.00023 -0.96548 D20 -0.94304 0.00001 0.00000 0.00005 0.00005 -0.94299 D21 1.00400 0.00000 0.00000 0.00003 0.00003 1.00402 D22 -3.05064 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D23 -3.05375 0.00000 0.00000 0.00001 0.00001 -3.05374 D24 -1.10672 -0.00001 0.00000 -0.00002 -0.00002 -1.10674 D25 1.12183 0.00000 0.00000 -0.00005 -0.00005 1.12178 D26 1.18026 0.00000 0.00000 0.00001 0.00001 1.18027 D27 3.12729 0.00000 0.00000 -0.00002 -0.00002 3.12728 D28 -0.92734 0.00000 0.00000 -0.00005 -0.00005 -0.92739 D29 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D30 2.09149 0.00000 0.00000 -0.00045 -0.00045 2.09103 D31 -2.16079 0.00000 0.00000 -0.00045 -0.00045 -2.16125 D32 -2.09055 0.00000 0.00000 -0.00048 -0.00048 -2.09103 D33 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D34 2.03140 0.00000 0.00000 -0.00049 -0.00049 2.03091 D35 2.16171 0.00000 0.00000 -0.00046 -0.00046 2.16125 D36 -2.03043 0.00000 0.00000 -0.00047 -0.00047 -2.03091 D37 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D38 0.56189 0.00000 0.00000 0.00031 0.00031 0.56220 D39 -2.96494 0.00000 0.00000 0.00015 0.00015 -2.96480 D40 -1.19470 0.00000 0.00000 0.00024 0.00024 -1.19446 D41 -1.54517 0.00000 0.00000 0.00033 0.00033 -1.54484 D42 1.21117 0.00000 0.00000 0.00017 0.00017 1.21134 D43 2.98142 0.00000 0.00000 0.00026 0.00026 2.98168 D44 2.72184 0.00000 0.00000 0.00030 0.00030 2.72214 D45 -0.80499 0.00000 0.00000 0.00014 0.00014 -0.80486 D46 0.96525 0.00000 0.00000 0.00023 0.00023 0.96548 D47 -0.58769 0.00000 0.00000 -0.00008 -0.00008 -0.58778 D48 2.72336 0.00000 0.00000 0.00003 0.00003 2.72339 D49 2.95349 0.00000 0.00000 0.00009 0.00009 2.95357 D50 -0.01865 0.00000 0.00000 0.00020 0.00020 -0.01845 D51 1.14979 0.00000 0.00000 0.00007 0.00007 1.14986 D52 -1.82234 0.00000 0.00000 0.00018 0.00018 -1.82216 D53 1.10677 0.00000 0.00000 -0.00003 -0.00003 1.10674 D54 3.05377 -0.00001 0.00000 -0.00003 -0.00003 3.05374 D55 -1.12174 0.00000 0.00000 -0.00004 -0.00004 -1.12178 D56 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D57 0.94298 0.00000 0.00000 0.00001 0.00001 0.94299 D58 3.05065 0.00000 0.00000 -0.00001 -0.00001 3.05064 D59 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D60 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D61 0.92740 0.00000 0.00000 -0.00001 -0.00001 0.92739 D62 -1.20259 0.00000 0.00000 0.00005 0.00005 -1.20254 D63 3.12562 0.00000 0.00000 0.00015 0.00015 3.12578 D64 0.44410 0.00000 0.00000 -0.00002 -0.00002 0.44409 D65 1.94917 0.00000 0.00000 0.00004 0.00004 1.94921 D66 -0.00581 0.00000 0.00000 0.00014 0.00014 -0.00566 D67 -2.68733 0.00000 0.00000 -0.00002 -0.00002 -2.68735 D68 0.00933 0.00000 0.00000 -0.00013 -0.00013 0.00921 D69 -3.12421 0.00000 0.00000 -0.00013 -0.00013 -3.12435 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 -1.86257 0.00000 0.00000 -0.00008 -0.00008 -1.86265 D72 1.77220 0.00000 0.00000 0.00008 0.00008 1.77228 D73 1.86270 0.00000 0.00000 -0.00004 -0.00004 1.86265 D74 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D75 -2.64831 0.00000 0.00000 0.00006 0.00006 -2.64825 D76 -1.77243 0.00000 0.00000 0.00015 0.00015 -1.77228 D77 2.64815 0.00000 0.00000 0.00009 0.00009 2.64825 D78 -0.00025 0.00000 0.00000 0.00026 0.00026 0.00000 D79 1.20266 0.00000 0.00000 -0.00012 -0.00012 1.20254 D80 -1.94913 0.00000 0.00000 -0.00008 -0.00008 -1.94921 D81 -3.12576 0.00000 0.00000 -0.00001 -0.00001 -3.12578 D82 0.00563 0.00000 0.00000 0.00003 0.00003 0.00566 D83 -0.44393 0.00000 0.00000 -0.00016 -0.00016 -0.44409 D84 2.68747 0.00000 0.00000 -0.00012 -0.00012 2.68735 D85 -0.00927 0.00000 0.00000 0.00006 0.00006 -0.00921 D86 3.12425 0.00000 0.00000 0.00009 0.00009 3.12435 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.676875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1622 -DE/DX = 0.0 ! ! R7 R(3,4) 1.523 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1261 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1224 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1224 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R15 R(5,17) 2.1625 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,21) 1.2206 -DE/DX = 0.0 ! ! R19 R(15,23) 1.409 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(18,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2144 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7335 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3287 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9167 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9728 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.7562 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.2557 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.8423 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.0422 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5597 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.454 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.0835 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.0788 -DE/DX = 0.0 ! ! A14 A(4,3,14) 109.9446 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.4395 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5603 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.079 -DE/DX = 0.0 ! ! A18 A(3,4,13) 109.9457 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.4557 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.0814 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.4379 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.9248 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.2573 -DE/DX = 0.0 ! ! A24 A(4,5,17) 94.8278 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.9727 -DE/DX = 0.0 ! ! A26 A(6,5,17) 96.7507 -DE/DX = 0.0 ! ! A27 A(11,5,17) 98.0376 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.2169 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.3279 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.7324 -DE/DX = 0.0 ! ! A31 A(16,15,21) 134.7608 -DE/DX = 0.0 ! ! A32 A(16,15,23) 109.0146 -DE/DX = 0.0 ! ! A33 A(21,15,23) 116.2224 -DE/DX = 0.0 ! ! A34 A(2,16,15) 100.021 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.5827 -DE/DX = 0.0 ! ! A36 A(2,16,19) 88.6247 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9987 -DE/DX = 0.0 ! ! A38 A(15,16,19) 120.5055 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.1473 -DE/DX = 0.0 ! ! A40 A(5,17,16) 107.5714 -DE/DX = 0.0 ! ! A41 A(5,17,18) 100.0205 -DE/DX = 0.0 ! ! A42 A(5,17,20) 88.6187 -DE/DX = 0.0 ! ! A43 A(16,17,18) 107.0006 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.1495 -DE/DX = 0.0 ! ! A45 A(18,17,20) 120.5107 -DE/DX = 0.0 ! ! A46 A(17,18,22) 134.7621 -DE/DX = 0.0 ! ! A47 A(17,18,23) 109.0143 -DE/DX = 0.0 ! ! A48 A(22,18,23) 116.2214 -DE/DX = 0.0 ! ! A49 A(15,23,18) 107.9689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6867 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2358 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.8826 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -156.026 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.0515 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 104.4047 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 170.33 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -170.3295 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.2348 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 88.4893 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -155.9906 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.8644 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.4114 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 46.1086 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 68.4242 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -170.8516 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.3315 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.0321 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 57.5247 -DE/DX = 0.0 ! ! D22 D(1,2,16,19) -174.7887 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -174.967 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -63.4101 -DE/DX = 0.0 ! ! D25 D(3,2,16,19) 64.2764 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 67.6239 -DE/DX = 0.0 ! ! D27 D(8,2,16,17) 179.1807 -DE/DX = 0.0 ! ! D28 D(8,2,16,19) -53.1327 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0255 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.8333 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -123.8044 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.7796 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0282 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.3905 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 123.8569 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.3354 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0269 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.1942 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.8788 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -68.4512 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -88.5318 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.3952 -DE/DX = 0.0 ! ! D43 D(10,4,5,17) 170.8228 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 155.9502 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -46.1228 -DE/DX = 0.0 ! ! D46 D(13,4,5,17) 55.3048 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.6724 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 156.0368 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 169.2225 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -1.0683 -DE/DX = 0.0 ! ! D51 D(17,5,6,1) 65.8782 -DE/DX = 0.0 ! ! D52 D(17,5,6,12) -104.4125 -DE/DX = 0.0 ! ! D53 D(4,5,17,16) 63.4131 -DE/DX = 0.0 ! ! D54 D(4,5,17,18) 174.9682 -DE/DX = 0.0 ! ! D55 D(4,5,17,20) -64.2711 -DE/DX = 0.0 ! ! D56 D(6,5,17,16) -57.5263 -DE/DX = 0.0 ! ! D57 D(6,5,17,18) 54.0288 -DE/DX = 0.0 ! ! D58 D(6,5,17,20) 174.7895 -DE/DX = 0.0 ! ! D59 D(11,5,17,16) -179.1798 -DE/DX = 0.0 ! ! D60 D(11,5,17,18) -67.6246 -DE/DX = 0.0 ! ! D61 D(11,5,17,20) 53.136 -DE/DX = 0.0 ! ! D62 D(21,15,16,2) -68.9032 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 179.0851 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 25.4452 -DE/DX = 0.0 ! ! D65 D(23,15,16,2) 111.6791 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -0.3327 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -153.9725 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 0.5348 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -179.0043 -DE/DX = 0.0 ! ! D70 D(2,16,17,5) 0.0014 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -106.7175 -DE/DX = 0.0 ! ! D72 D(2,16,17,20) 101.5398 -DE/DX = 0.0 ! ! D73 D(15,16,17,5) 106.7247 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0058 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -151.7369 -DE/DX = 0.0 ! ! D76 D(19,16,17,5) -101.553 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 151.7281 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) -0.0146 -DE/DX = 0.0 ! ! D79 D(5,17,18,22) 68.9071 -DE/DX = 0.0 ! ! D80 D(5,17,18,23) -111.677 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -179.0931 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 0.3228 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -25.4352 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 153.9808 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -0.5312 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 179.0065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RAM1|ZDO|C10H10O3|KK2311|03-Dec-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||K K_endo_AM1_1_2A_der||0,1|C,-0.9079110898,-0.7010696214,-1.4228219248|C ,-1.3283634677,-1.3576536677,-0.2683458435|C,-2.4000215544,-0.76035130 96,0.5781057947|C,-2.3997901207,0.7626174573,0.5756497903|C,-1.3283645 899,1.3568581048,-0.2731711261|C,-0.9079045706,0.6961734361,-1.4252774 163|H,-0.4372038367,-1.2582967845,-2.2470345705|H,-1.1751107009,-2.444 522105,-0.1661046499|H,-3.3877935,-1.1289308934,0.1823993465|H,-3.3876 382058,1.1302211586,0.1792449415|H,-1.1748898442,2.4440319881,-0.17470 1084|H,-0.4372165649,1.2504834439,-2.2514663085|H,-2.3164284546,1.1471 920483,1.6268352538|H,-2.3172695694,-1.1415424276,1.6305829274|C,1.457 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:12:08 2013.