Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4660. 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 10-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exo ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.02741 -0.76254 1.40579 C 1.30556 -1.36727 0.08682 C 1.33733 1.38052 0.10723 C 1.02766 0.76292 1.40559 H 0.09135 -1.15319 1.88227 H 1.89527 -1.15156 1.9957 H 0.09191 1.15411 1.88225 H 1.8958 1.15182 1.99508 C -0.27064 -0.69695 -0.94577 H -0.0565 -1.18161 -1.86997 C -0.30206 0.68348 -0.96652 H -0.05619 1.18135 -1.8702 H 1.15071 2.40707 -0.04748 H 1.15006 -2.4072 -0.04724 C 2.34305 0.67175 -0.66012 H 3.1338 1.31565 -1.05378 C 2.34276 -0.67235 -0.66022 H 3.13347 -1.31651 -1.0536 C -1.41121 -1.14299 -0.19665 C -1.41102 1.14313 -0.19696 O -2.14604 0.00011 0.13351 O -1.94977 -2.20879 0.05282 O -1.94953 2.20891 0.05265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4774 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5255 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1206 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1192 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.0 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.06 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.4549 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4707 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.08 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0548 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.45 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1191 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0653 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3809 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4356 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0606 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3441 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3985 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3986 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.1527 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 113.2142 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 100.5035 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.4129 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.3366 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.6044 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 100.0996 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 119.134 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 113.3979 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.5055 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 97.8542 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.5461 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 98.5716 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.0607 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 114.0756 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 96.3719 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 96.2964 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 121.3862 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 114.8393 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.4188 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.3388 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 113.8734 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 98.9603 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.6013 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 97.8745 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 111.1447 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 104.6307 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 116.5072 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 118.1015 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 107.4786 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 108.0173 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 95.7287 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 103.0816 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 118.4743 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 109.3788 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 119.2606 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 113.8527 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 119.2543 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.099 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.5382 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 114.7709 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.0975 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 106.6597 calculate D2E/DX2 analytically ! ! A44 A(9,19,22) 136.7934 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 115.7143 calculate D2E/DX2 analytically ! ! A46 A(11,20,21) 105.8309 calculate D2E/DX2 analytically ! ! A47 A(11,20,23) 137.3371 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 115.7013 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.6403 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -63.0702 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -168.81 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 40.1275 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 64.3927 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -41.3472 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 167.5904 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.8625 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 73.1226 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -77.9398 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -1.4992 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 128.9066 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -112.2698 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -130.3884 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0174 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.841 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 110.7893 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.8049 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0187 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -177.8506 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 59.6986 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -56.0097 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -56.0709 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.5218 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 65.7699 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 66.5704 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.8804 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -171.5887 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -42.0108 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 129.6982 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 62.6188 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -125.6722 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 167.3788 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -20.9123 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 63.6857 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -65.0174 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.8807 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 166.2135 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 37.5104 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -76.3528 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -37.1986 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -165.9017 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 80.2351 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -59.7058 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 177.8489 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) 56.0031 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.5212 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 56.0759 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) -65.77 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.8687 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -66.5767 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) 171.5775 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -131.439 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 38.9759 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 126.2314 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -63.3538 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 24.805 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -164.7801 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0014 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 107.2082 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) -111.5113 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -110.9173 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -3.7105 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) 137.5699 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 113.9376 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -138.8556 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) 2.4249 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) 122.1869 calculate D2E/DX2 analytically ! ! D68 D(2,9,19,22) -69.2601 calculate D2E/DX2 analytically ! ! D69 D(10,9,19,21) -130.3605 calculate D2E/DX2 analytically ! ! D70 D(10,9,19,22) 38.1925 calculate D2E/DX2 analytically ! ! D71 D(11,9,19,21) 3.9537 calculate D2E/DX2 analytically ! ! D72 D(11,9,19,22) 172.5067 calculate D2E/DX2 analytically ! ! D73 D(3,11,20,21) -122.5642 calculate D2E/DX2 analytically ! ! D74 D(3,11,20,23) 70.8155 calculate D2E/DX2 analytically ! ! D75 D(9,11,20,21) -7.8338 calculate D2E/DX2 analytically ! ! D76 D(9,11,20,23) -174.454 calculate D2E/DX2 analytically ! ! D77 D(12,11,20,21) 133.097 calculate D2E/DX2 analytically ! ! D78 D(12,11,20,23) -33.5233 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) 1.5676 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) -169.1068 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) 170.7036 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) 0.0291 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) -9.0216 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 179.6521 calculate D2E/DX2 analytically ! ! D85 D(11,20,21,19) 10.3875 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -179.6351 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027406 -0.762545 1.405785 2 6 0 1.305563 -1.367271 0.086824 3 6 0 1.337332 1.380524 0.107228 4 6 0 1.027661 0.762922 1.405590 5 1 0 0.091353 -1.153188 1.882271 6 1 0 1.895271 -1.151562 1.995696 7 1 0 0.091908 1.154114 1.882249 8 1 0 1.895799 1.151823 1.995084 9 6 0 -0.270643 -0.696948 -0.945767 10 1 0 -0.056497 -1.181605 -1.869965 11 6 0 -0.302057 0.683481 -0.966520 12 1 0 -0.056193 1.181354 -1.870196 13 1 0 1.150714 2.407067 -0.047480 14 1 0 1.150063 -2.407196 -0.047237 15 6 0 2.343049 0.671751 -0.660115 16 1 0 3.133803 1.315651 -1.053783 17 6 0 2.342765 -0.672354 -0.660222 18 1 0 3.133468 -1.316509 -1.053599 19 6 0 -1.411214 -1.142995 -0.196650 20 6 0 -1.411020 1.143133 -0.196958 21 8 0 -2.146042 0.000112 0.133505 22 8 0 -1.949772 -2.208790 0.052823 23 8 0 -1.949529 2.208911 0.052645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477405 0.000000 3 C 2.524885 2.748054 0.000000 4 C 1.525467 2.520733 1.470738 0.000000 5 H 1.120641 2.178020 3.335107 2.185263 0.000000 6 H 1.119160 2.009497 3.207657 2.183168 1.807482 7 H 2.185350 3.324739 2.180147 1.120655 2.307302 8 H 2.183159 3.214914 1.981966 1.119112 2.929476 9 C 2.686826 2.000000 2.830242 3.057073 2.887386 10 H 3.475773 2.391381 3.523714 3.960537 3.755256 11 C 3.079982 2.810614 2.080000 2.720545 3.412291 12 H 3.960427 3.489956 2.427300 3.475716 4.421863 13 H 3.489072 3.779899 1.054776 2.197673 4.185881 14 H 2.197999 1.059999 3.795491 3.489318 2.533063 15 C 2.838321 2.406637 1.450049 2.450653 3.855421 16 H 3.847763 3.441150 2.139968 3.284792 4.896129 17 C 2.450855 1.454913 2.411262 2.838503 3.429917 18 H 3.284958 2.155082 3.442036 3.847866 4.230896 19 C 2.942687 2.740717 3.743660 3.485370 2.565097 20 C 3.485156 3.709782 2.775305 2.942768 3.442878 21 O 3.503015 3.712882 3.747015 3.503209 3.064999 22 O 3.575712 3.362516 4.867359 4.418841 2.937238 23 O 4.418447 4.835893 3.390082 3.575612 4.337791 6 7 8 9 10 6 H 0.000000 7 H 2.929356 0.000000 8 H 2.303385 1.807419 0.000000 9 C 3.681041 3.399345 4.093902 0.000000 10 H 4.330547 4.422298 4.918837 1.065314 0.000000 11 C 4.119509 2.914135 3.717662 1.380942 2.086878 12 H 4.918925 3.755465 4.330304 2.104418 2.362960 13 H 4.170464 2.532749 2.510550 3.530167 4.202069 14 H 2.511081 4.186351 4.170589 2.398064 2.506032 15 C 3.252431 3.429859 2.735066 2.964172 3.264428 16 H 4.113444 4.230780 3.294705 3.956320 4.132851 17 C 2.735651 3.855710 3.252391 2.629076 2.734826 18 H 3.295230 4.896353 4.113266 3.461713 3.295532 19 C 3.967278 3.443530 4.583254 1.435631 2.153307 20 C 4.583112 2.565543 3.967389 2.290649 3.168295 21 O 4.596338 3.065655 4.596564 2.273289 3.126747 22 O 4.435859 4.338707 5.463929 2.470289 2.887337 23 O 5.463580 2.937262 4.435882 3.501357 4.333082 11 12 13 14 15 11 C 0.000000 12 H 1.060641 0.000000 13 H 2.434323 2.506250 0.000000 14 H 3.536384 4.201895 4.814263 0.000000 15 C 2.662820 2.735024 2.192786 3.358385 0.000000 16 H 3.494623 3.295548 2.477191 4.336813 1.093102 17 C 2.987840 3.264241 3.358463 2.192707 1.344105 18 H 3.976227 4.132807 4.336890 2.477148 2.175493 19 C 2.271330 3.168507 4.380486 2.860186 4.195544 20 C 1.425939 2.153309 2.860481 4.380228 3.811791 21 O 2.253293 3.126919 4.085925 4.085597 4.607914 22 O 3.481272 4.333212 5.561404 3.107789 5.218631 23 O 2.465724 2.887544 3.108182 5.561105 4.614880 16 17 18 19 20 16 H 0.000000 17 C 2.175499 0.000000 18 H 2.632160 1.093112 0.000000 19 C 5.238014 3.811661 4.628024 0.000000 20 C 4.628101 4.195415 5.237943 2.286128 0.000000 21 O 5.569296 4.607776 5.569195 1.398452 1.398557 22 O 6.284027 4.614644 5.278226 1.219919 3.404121 23 O 5.278480 5.218587 6.284045 3.403998 1.219908 21 22 23 21 O 0.000000 22 O 2.219072 0.000000 23 O 2.218997 4.417701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058139 -0.763076 1.382507 2 6 0 1.303428 -1.370811 0.058417 3 6 0 1.343334 1.376913 0.073248 4 6 0 1.062644 0.762382 1.379631 5 1 0 0.132496 -1.150264 1.881614 6 1 0 1.938585 -1.153551 1.952474 7 1 0 0.139486 1.157023 1.877532 8 1 0 1.945523 1.149818 1.947811 9 6 0 -0.294812 -0.697774 -0.937900 10 1 0 -0.103873 -1.184594 -1.866038 11 6 0 -0.322857 0.682701 -0.960327 12 1 0 -0.096983 1.178351 -1.870420 13 1 0 1.155983 2.403718 -0.078817 14 1 0 1.141910 -2.410517 -0.070117 15 6 0 2.328696 0.664003 -0.716349 16 1 0 3.111740 1.304998 -1.129678 17 6 0 2.324660 -0.680094 -0.714091 18 1 0 3.104068 -1.327147 -1.124872 19 6 0 -1.418641 -1.139327 -0.161320 20 6 0 -1.412078 1.146788 -0.165641 21 8 0 -2.142289 0.006410 0.184063 22 8 0 -1.954137 -2.203172 0.102650 23 8 0 -1.941577 2.214504 0.094720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698926 0.8733033 0.6603142 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 472.3292867742 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) = -0.218051954114E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=2.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.57D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=1.55D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.51D-05 Max=3.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.32D-06 Max=9.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.21D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.27D-07 Max=2.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=3.33D-08 Max=4.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=7.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58514 -1.47209 -1.44425 -1.37002 -1.24753 Alpha occ. eigenvalues -- -1.19627 -1.19341 -0.99069 -0.88900 -0.88539 Alpha occ. eigenvalues -- -0.83287 -0.81318 -0.68353 -0.66710 -0.66452 Alpha occ. eigenvalues -- -0.66215 -0.62926 -0.59759 -0.58049 -0.57191 Alpha occ. eigenvalues -- -0.55550 -0.54662 -0.54215 -0.53430 -0.52776 Alpha occ. eigenvalues -- -0.48930 -0.47572 -0.45665 -0.45182 -0.44602 Alpha occ. eigenvalues -- -0.43077 -0.42154 -0.38020 -0.34941 Alpha virt. eigenvalues -- -0.02827 -0.01412 0.02447 0.05544 0.06320 Alpha virt. eigenvalues -- 0.08121 0.10845 0.11127 0.11304 0.11498 Alpha virt. eigenvalues -- 0.11808 0.12355 0.12554 0.13962 0.14286 Alpha virt. eigenvalues -- 0.14667 0.14903 0.15355 0.15512 0.15658 Alpha virt. eigenvalues -- 0.15786 0.16505 0.16636 0.17398 0.18847 Alpha virt. eigenvalues -- 0.20188 0.23148 0.23572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.035691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156858 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906736 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.883395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.209359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.248761 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844339 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.856306 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859536 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.154781 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856710 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.144576 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855471 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.669266 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.663228 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.280123 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265848 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.267671 Mulliken charges: 1 1 C -0.153454 2 C -0.047870 3 C -0.035691 4 C -0.156858 5 H 0.114602 6 H 0.093264 7 H 0.116605 8 H 0.094107 9 C -0.209359 10 H 0.151269 11 C -0.248761 12 H 0.155661 13 H 0.143694 14 H 0.140464 15 C -0.154781 16 H 0.143290 17 C -0.144576 18 H 0.144529 19 C 0.330734 20 C 0.336772 21 O -0.280123 22 O -0.265848 23 O -0.267671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054412 2 C 0.092594 3 C 0.108003 4 C 0.053854 9 C -0.058089 11 C -0.093099 15 C -0.011491 17 C -0.000047 19 C 0.330734 20 C 0.336772 21 O -0.280123 22 O -0.265848 23 O -0.267671 APT charges: 1 1 C -0.153454 2 C -0.047870 3 C -0.035691 4 C -0.156858 5 H 0.114602 6 H 0.093264 7 H 0.116605 8 H 0.094107 9 C -0.209359 10 H 0.151269 11 C -0.248761 12 H 0.155661 13 H 0.143694 14 H 0.140464 15 C -0.154781 16 H 0.143290 17 C -0.144576 18 H 0.144529 19 C 0.330734 20 C 0.336772 21 O -0.280123 22 O -0.265848 23 O -0.267671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054412 2 C 0.092594 3 C 0.108003 4 C 0.053854 9 C -0.058089 11 C -0.093099 15 C -0.011491 17 C -0.000047 19 C 0.330734 20 C 0.336772 21 O -0.280123 22 O -0.265848 23 O -0.267671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3923 Y= 0.0047 Z= -0.9912 Tot= 6.4687 N-N= 4.723292867742D+02 E-N=-8.461897922224D+02 KE=-4.734412996459D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.957 0.139 106.056 1.036 0.634 45.178 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004773755 0.001714215 0.014049508 2 6 -0.037849352 0.054769998 -0.042947236 3 6 -0.038224658 -0.057195253 -0.045504704 4 6 0.005446551 -0.001758547 0.017761525 5 1 -0.001176171 0.000044977 -0.002838596 6 1 0.002243281 0.003078661 0.014609543 7 1 -0.001255906 0.000194942 -0.003369893 8 1 0.002769308 -0.003308999 0.017070396 9 6 0.075001783 -0.083114627 0.008887014 10 1 0.006862777 -0.021019470 -0.024397584 11 6 0.083302409 0.084382786 0.007206946 12 1 0.007270310 0.020653711 -0.025878524 13 1 -0.000856027 0.033348464 -0.001654640 14 1 -0.000420057 -0.030023801 -0.001169388 15 6 0.006139955 0.026559510 0.015897705 16 1 0.003043272 -0.002623734 -0.013271203 17 6 0.002466661 -0.024689092 0.014865098 18 1 0.002236585 0.002418024 -0.012484600 19 6 -0.043784227 -0.019945037 0.006886699 20 6 -0.046881858 0.017839064 0.003663453 21 8 -0.033682658 -0.002277310 0.037218164 22 8 0.001036187 -0.006074409 0.007135616 23 8 0.001538079 0.007025926 0.008264701 ------------------------------------------------------------------- Cartesian Forces: Max 0.084382786 RMS 0.028234153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080138655 RMS 0.013551935 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04178 0.00077 0.00255 0.00450 0.00938 Eigenvalues --- 0.01228 0.01289 0.01354 0.01908 0.02159 Eigenvalues --- 0.02268 0.02534 0.02798 0.03213 0.03446 Eigenvalues --- 0.03686 0.03714 0.04155 0.04240 0.04322 Eigenvalues --- 0.04571 0.04714 0.05027 0.05216 0.06474 Eigenvalues --- 0.06665 0.07310 0.07779 0.08100 0.08200 Eigenvalues --- 0.09094 0.10293 0.10830 0.10889 0.12590 Eigenvalues --- 0.13934 0.15391 0.17176 0.18257 0.29391 Eigenvalues --- 0.31129 0.32285 0.32364 0.33415 0.36199 Eigenvalues --- 0.36290 0.38434 0.39563 0.39826 0.40904 Eigenvalues --- 0.41911 0.42271 0.42864 0.43326 0.44193 Eigenvalues --- 0.45973 0.49793 0.53307 0.55166 0.68449 Eigenvalues --- 0.77169 1.19481 1.20742 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D29 1 -0.59283 -0.50379 -0.14329 0.14038 -0.13444 D28 D52 D69 D3 D77 1 -0.12842 0.12762 0.12742 0.12437 -0.12176 RFO step: Lambda0=3.090156267D-02 Lambda=-5.97562911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.03915207 RMS(Int)= 0.00151333 Iteration 2 RMS(Cart)= 0.00151425 RMS(Int)= 0.00055514 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00055514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79189 0.02327 0.00000 0.00949 0.00948 2.80137 R2 2.88272 -0.00298 0.00000 -0.00689 -0.00701 2.87570 R3 2.11770 -0.00024 0.00000 0.00049 0.00049 2.11820 R4 2.11491 0.00837 0.00000 0.01098 0.01098 2.12588 R5 3.77945 -0.03639 0.00000 0.16992 0.16991 3.94936 R6 2.00311 0.02966 0.00000 0.03371 0.03371 2.03682 R7 2.74939 0.00235 0.00000 -0.04464 -0.04475 2.70464 R8 2.77929 0.02657 0.00000 0.01552 0.01542 2.79471 R9 3.93063 -0.03460 0.00000 0.11486 0.11507 4.04570 R10 1.99324 0.03285 0.00000 0.03844 0.03844 2.03168 R11 2.74020 0.00271 0.00000 -0.04111 -0.04118 2.69902 R12 2.11773 -0.00032 0.00000 0.00019 0.00019 2.11792 R13 2.11481 0.00999 0.00000 0.01196 0.01196 2.12677 R14 2.01315 0.03211 0.00000 0.02446 0.02446 2.03761 R15 2.60960 0.08014 0.00000 0.03582 0.03697 2.64657 R16 2.71295 0.06388 0.00000 0.04227 0.04261 2.75556 R17 2.00432 0.03343 0.00000 0.02804 0.02804 2.03236 R18 2.69463 0.06509 0.00000 0.04795 0.04813 2.74276 R19 2.06566 0.00544 0.00000 0.00685 0.00685 2.07251 R20 2.53999 0.02095 0.00000 0.03234 0.03216 2.57215 R21 2.06568 0.00469 0.00000 0.00664 0.00664 2.07232 R22 2.64269 0.03288 0.00000 0.01403 0.01340 2.65609 R23 2.30531 0.00631 0.00000 0.00096 0.00096 2.30627 R24 2.64289 0.03578 0.00000 0.01499 0.01424 2.65713 R25 2.30529 0.00715 0.00000 0.00117 0.00117 2.30646 A1 1.99234 0.00074 0.00000 0.00053 -0.00014 1.99220 A2 1.97596 -0.00489 0.00000 -0.01288 -0.01266 1.96330 A3 1.75412 0.01059 0.00000 0.03097 0.03129 1.78541 A4 1.92707 0.00177 0.00000 0.00799 0.00825 1.93532 A5 1.92574 -0.00697 0.00000 -0.02009 -0.02008 1.90565 A6 1.87805 -0.00104 0.00000 -0.00650 -0.00654 1.87151 A7 1.74707 0.00774 0.00000 -0.01505 -0.01474 1.73232 A8 2.07928 -0.00299 0.00000 -0.01097 -0.01238 2.06691 A9 1.97917 0.00028 0.00000 0.04241 0.04147 2.02064 A10 1.71924 -0.00406 0.00000 -0.03505 -0.03528 1.68396 A11 1.70788 -0.00019 0.00000 -0.03032 -0.02969 1.67819 A12 2.10393 0.00113 0.00000 0.01052 0.00895 2.11288 A13 1.72040 0.00742 0.00000 -0.00556 -0.00536 1.71504 A14 2.09545 -0.00329 0.00000 -0.01873 -0.01932 2.07614 A15 1.99099 0.00085 0.00000 0.03856 0.03798 2.02897 A16 1.68201 -0.00312 0.00000 -0.02987 -0.03023 1.65178 A17 1.68069 -0.00028 0.00000 -0.02095 -0.02056 1.66013 A18 2.11859 0.00091 0.00000 0.00419 0.00337 2.12196 A19 2.00432 -0.00098 0.00000 -0.00332 -0.00411 2.00021 A20 1.92717 0.00225 0.00000 0.00990 0.01011 1.93728 A21 1.92578 -0.00698 0.00000 -0.02139 -0.02130 1.90448 A22 1.98747 -0.00446 0.00000 -0.01567 -0.01530 1.97216 A23 1.72718 0.01206 0.00000 0.03885 0.03912 1.76631 A24 1.87800 -0.00155 0.00000 -0.00776 -0.00776 1.87024 A25 1.70823 -0.00200 0.00000 -0.04232 -0.04092 1.66731 A26 1.93984 -0.00649 0.00000 -0.02632 -0.02631 1.91353 A27 1.82615 0.00929 0.00000 -0.03161 -0.03242 1.79373 A28 2.03343 0.00750 0.00000 0.05203 0.05018 2.08361 A29 2.06126 0.00222 0.00000 0.03362 0.03108 2.09234 A30 1.87586 -0.00986 0.00000 -0.00448 -0.00523 1.87063 A31 1.88526 -0.00433 0.00000 -0.01088 -0.01081 1.87445 A32 1.67078 -0.00211 0.00000 -0.03670 -0.03589 1.63490 A33 1.79911 0.01100 0.00000 -0.02498 -0.02591 1.77320 A34 2.06777 0.00779 0.00000 0.04228 0.04114 2.10891 A35 1.90902 -0.01398 0.00000 -0.01823 -0.01820 1.89082 A36 2.08149 0.00377 0.00000 0.02764 0.02609 2.10758 A37 1.98710 0.01035 0.00000 0.04484 0.04482 2.03193 A38 2.08138 -0.00254 0.00000 -0.00115 -0.00191 2.07947 A39 2.20084 -0.00741 0.00000 -0.03616 -0.03642 2.16442 A40 2.06888 -0.00009 0.00000 0.00344 0.00268 2.07157 A41 2.00313 0.00814 0.00000 0.03874 0.03874 2.04187 A42 2.20082 -0.00773 0.00000 -0.03616 -0.03629 2.16452 A43 1.86156 0.01084 0.00000 0.01614 0.01668 1.87824 A44 2.38749 -0.00460 0.00000 -0.00938 -0.01018 2.37732 A45 2.01960 -0.00489 0.00000 0.00093 0.00017 2.01977 A46 1.84710 0.01176 0.00000 0.02225 0.02247 1.86956 A47 2.39699 -0.00476 0.00000 -0.01252 -0.01329 2.38370 A48 2.01937 -0.00522 0.00000 0.00031 -0.00039 2.01898 A49 1.91358 0.00239 0.00000 -0.01185 -0.01207 1.90152 D1 -1.10078 -0.00242 0.00000 -0.02754 -0.02734 -1.12812 D2 -2.94629 -0.00142 0.00000 0.02757 0.02731 -2.91898 D3 0.70036 0.00121 0.00000 -0.05693 -0.05706 0.64330 D4 1.12386 -0.00365 0.00000 -0.02733 -0.02713 1.09674 D5 -0.72164 -0.00265 0.00000 0.02778 0.02752 -0.69412 D6 2.92500 -0.00002 0.00000 -0.05672 -0.05684 2.86816 D7 3.12174 -0.00092 0.00000 -0.02279 -0.02258 3.09916 D8 1.27623 0.00008 0.00000 0.03232 0.03207 1.30830 D9 -1.36031 0.00271 0.00000 -0.05218 -0.05230 -1.41261 D10 -0.02617 0.00021 0.00000 0.00638 0.00630 -0.01987 D11 2.24984 -0.00488 0.00000 -0.00953 -0.00960 2.24024 D12 -1.95948 -0.00977 0.00000 -0.02636 -0.02625 -1.98573 D13 -2.27571 0.00479 0.00000 0.01671 0.01668 -2.25903 D14 0.00030 -0.00030 0.00000 0.00081 0.00078 0.00108 D15 2.07417 -0.00519 0.00000 -0.01603 -0.01588 2.05829 D16 1.93364 0.00936 0.00000 0.03237 0.03218 1.96582 D17 -2.07354 0.00427 0.00000 0.01647 0.01628 -2.05725 D18 0.00033 -0.00062 0.00000 -0.00037 -0.00037 -0.00004 D19 -3.10408 0.00385 0.00000 0.04035 0.04026 -3.06382 D20 1.04194 -0.00100 0.00000 0.01454 0.01477 1.05670 D21 -0.97755 0.00850 0.00000 0.04987 0.04927 -0.92828 D22 -0.97862 0.00169 0.00000 0.01387 0.01372 -0.96490 D23 -3.11579 -0.00317 0.00000 -0.01194 -0.01177 -3.12757 D24 1.14790 0.00633 0.00000 0.02339 0.02273 1.17064 D25 1.16187 0.00177 0.00000 0.00768 0.00794 1.16981 D26 -0.97530 -0.00309 0.00000 -0.01813 -0.01755 -0.99285 D27 -2.99479 0.00641 0.00000 0.01720 0.01696 -2.97783 D28 -0.73323 -0.00092 0.00000 0.05896 0.05914 -0.67409 D29 2.26366 0.00067 0.00000 0.09756 0.09861 2.36227 D30 1.09290 0.00773 0.00000 0.03831 0.03761 1.13052 D31 -2.19339 0.00932 0.00000 0.07690 0.07708 -2.11631 D32 2.92131 0.00308 0.00000 -0.02018 -0.02117 2.90014 D33 -0.36499 0.00466 0.00000 0.01841 0.01830 -0.34669 D34 1.11153 0.00138 0.00000 0.02943 0.02935 1.14088 D35 -1.13477 0.00328 0.00000 0.03306 0.03294 -1.10183 D36 -3.12206 0.00003 0.00000 0.02627 0.02618 -3.09587 D37 2.90097 0.00140 0.00000 -0.01489 -0.01464 2.88634 D38 0.65468 0.00329 0.00000 -0.01125 -0.01105 0.64363 D39 -1.33261 0.00004 0.00000 -0.01804 -0.01780 -1.35041 D40 -0.64924 -0.00210 0.00000 0.04637 0.04630 -0.60293 D41 -2.89553 -0.00020 0.00000 0.05001 0.04989 -2.84564 D42 1.40037 -0.00345 0.00000 0.04322 0.04314 1.44350 D43 -1.04206 0.00210 0.00000 -0.01389 -0.01404 -1.05610 D44 3.10405 -0.00412 0.00000 -0.04041 -0.04011 3.06394 D45 0.97744 -0.01029 0.00000 -0.05082 -0.05031 0.92713 D46 3.11578 0.00461 0.00000 0.01412 0.01392 3.12970 D47 0.97871 -0.00161 0.00000 -0.01240 -0.01214 0.96656 D48 -1.14790 -0.00778 0.00000 -0.02280 -0.02235 -1.17025 D49 0.97509 0.00436 0.00000 0.02013 0.01957 0.99467 D50 -1.16198 -0.00186 0.00000 -0.00639 -0.00649 -1.16847 D51 2.99459 -0.00803 0.00000 -0.01680 -0.01669 2.97790 D52 -2.29404 -0.00026 0.00000 -0.09056 -0.09149 -2.38554 D53 0.68026 0.00148 0.00000 -0.04912 -0.04907 0.63118 D54 2.20315 -0.00858 0.00000 -0.08240 -0.08285 2.12030 D55 -1.10573 -0.00684 0.00000 -0.04096 -0.04043 -1.14617 D56 0.43293 -0.00489 0.00000 -0.03419 -0.03439 0.39854 D57 -2.87596 -0.00315 0.00000 0.00725 0.00803 -2.86793 D58 0.00003 -0.00031 0.00000 -0.00047 -0.00055 -0.00052 D59 1.87114 -0.00187 0.00000 -0.03197 -0.03246 1.83868 D60 -1.94624 -0.00413 0.00000 0.04310 0.04309 -1.90315 D61 -1.93587 0.00213 0.00000 0.03979 0.04059 -1.89528 D62 -0.06476 0.00057 0.00000 0.00828 0.00868 -0.05608 D63 2.40105 -0.00169 0.00000 0.08335 0.08423 2.48527 D64 1.98859 0.00185 0.00000 -0.05419 -0.05432 1.93427 D65 -2.42349 0.00029 0.00000 -0.08570 -0.08622 -2.50971 D66 0.04232 -0.00197 0.00000 -0.01063 -0.01068 0.03164 D67 2.13256 -0.00970 0.00000 -0.05016 -0.04951 2.08305 D68 -1.20882 -0.00054 0.00000 0.00325 0.00373 -1.20509 D69 -2.27522 -0.00519 0.00000 -0.10708 -0.10740 -2.38262 D70 0.66659 0.00397 0.00000 -0.05367 -0.05416 0.61243 D71 0.06900 -0.00229 0.00000 -0.00215 -0.00209 0.06691 D72 3.01081 0.00687 0.00000 0.05126 0.05115 3.06196 D73 -2.13915 0.01007 0.00000 0.05021 0.04962 -2.08953 D74 1.23596 -0.00030 0.00000 -0.01005 -0.01063 1.22534 D75 -0.13673 0.00473 0.00000 0.01785 0.01816 -0.11856 D76 -3.04480 -0.00564 0.00000 -0.04241 -0.04208 -3.08688 D77 2.32298 0.00416 0.00000 0.09991 0.10035 2.42334 D78 -0.58509 -0.00622 0.00000 0.03965 0.04011 -0.54498 D79 0.02736 -0.00016 0.00000 -0.00539 -0.00538 0.02198 D80 -2.95147 -0.00349 0.00000 -0.05615 -0.05498 -3.00645 D81 2.97934 0.00373 0.00000 0.05057 0.04926 3.02860 D82 0.00051 0.00040 0.00000 -0.00019 -0.00033 0.00018 D83 -0.15746 0.00456 0.00000 0.01454 0.01461 -0.14284 D84 3.13552 -0.00195 0.00000 -0.02411 -0.02437 3.11115 D85 0.18130 -0.00495 0.00000 -0.01957 -0.01988 0.16142 D86 -3.13522 0.00228 0.00000 0.02277 0.02317 -3.11206 Item Value Threshold Converged? Maximum Force 0.080139 0.000450 NO RMS Force 0.013552 0.000300 NO Maximum Displacement 0.151892 0.001800 NO RMS Displacement 0.038792 0.001200 NO Predicted change in Energy=-1.240151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017707 -0.761749 1.418318 2 6 0 1.353422 -1.368770 0.108206 3 6 0 1.372460 1.375136 0.120353 4 6 0 1.015058 0.760005 1.416894 5 1 0 0.061477 -1.162623 1.844164 6 1 0 1.854511 -1.129382 2.074184 7 1 0 0.058734 1.160345 1.842650 8 1 0 1.851241 1.130680 2.072646 9 6 0 -0.288386 -0.703870 -1.000896 10 1 0 -0.029646 -1.239009 -1.900513 11 6 0 -0.309916 0.696384 -1.016454 12 1 0 -0.022572 1.242314 -1.897392 13 1 0 1.166834 2.418944 -0.034781 14 1 0 1.174756 -2.422700 -0.029792 15 6 0 2.343994 0.679815 -0.662318 16 1 0 3.120682 1.293760 -1.134160 17 6 0 2.346146 -0.681304 -0.660118 18 1 0 3.124733 -1.294344 -1.129764 19 6 0 -1.421262 -1.143095 -0.194692 20 6 0 -1.418196 1.145169 -0.193720 21 8 0 -2.145778 0.001514 0.180136 22 8 0 -1.928610 -2.212306 0.103347 23 8 0 -1.924202 2.214965 0.104911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482422 0.000000 3 C 2.525240 2.743998 0.000000 4 C 1.521756 2.521673 1.478899 0.000000 5 H 1.120901 2.173745 3.336228 2.188235 0.000000 6 H 1.124970 2.042907 3.212855 2.169446 1.808033 7 H 2.189550 3.328804 2.176768 1.120757 2.322970 8 H 2.168919 3.217779 2.024955 1.125439 2.917995 9 C 2.749877 2.089912 2.887537 3.112492 2.902969 10 H 3.512743 2.442266 3.589367 4.011565 3.746565 11 C 3.133185 2.880349 2.140892 2.771424 3.431761 12 H 4.011530 3.568408 2.456634 3.506250 4.448598 13 H 3.500077 3.795001 1.075120 2.209632 4.192835 14 H 2.209173 1.077837 3.805941 3.499716 2.517716 15 C 2.857654 2.402424 1.428259 2.468932 3.858356 16 H 3.893939 3.428665 2.153301 3.350586 4.925745 17 C 2.468019 1.431235 2.405440 2.857122 3.423859 18 H 3.349021 2.162326 3.429194 3.893141 4.271432 19 C 2.948863 2.800275 3.774337 3.486352 2.521078 20 C 3.488355 3.754052 2.817674 2.943323 3.415890 21 O 3.481853 3.758623 3.777355 3.477897 2.999364 22 O 3.537520 3.388702 4.875149 4.384657 2.844772 23 O 4.386421 4.856540 3.401989 3.532344 4.286726 6 7 8 9 10 6 H 0.000000 7 H 2.919122 0.000000 8 H 2.260065 1.807446 0.000000 9 C 3.772159 3.417827 4.170161 0.000000 10 H 4.400032 4.447020 4.993912 1.078255 0.000000 11 C 4.191684 2.919870 3.794965 1.400506 2.146127 12 H 4.992174 3.741823 4.391451 2.159164 2.481335 13 H 4.184644 2.517281 2.563062 3.578129 4.277048 14 H 2.561534 4.194014 4.183824 2.457276 2.520179 15 C 3.316810 3.424644 2.815335 2.993099 3.293809 16 H 4.215243 4.272555 3.452779 3.953483 4.114217 17 C 2.814051 3.858467 3.316054 2.656577 2.737518 18 H 3.450501 4.925555 4.214019 3.466215 3.247649 19 C 3.984806 3.412768 4.584774 1.458180 2.203547 20 C 4.585584 2.515622 3.978171 2.312346 3.244306 21 O 4.568223 2.994448 4.564294 2.311343 3.216522 22 O 4.401014 4.283629 5.416730 2.486979 2.927255 23 O 5.416767 2.839717 4.393362 3.523960 4.420521 11 12 13 14 15 11 C 0.000000 12 H 1.075479 0.000000 13 H 2.472182 2.503691 0.000000 14 H 3.592553 4.284139 4.841652 0.000000 15 C 2.677485 2.728085 2.191820 3.375323 0.000000 16 H 3.484209 3.234999 2.508425 4.338009 1.096726 17 C 3.013248 3.292716 3.375405 2.191329 1.361122 18 H 3.971479 4.114537 4.338301 2.507097 2.173790 19 C 2.300884 3.247413 4.405897 2.898946 4.209373 20 C 1.451408 2.204473 2.886199 4.413610 3.819713 21 O 2.298927 3.219271 4.106526 4.116652 4.618211 22 O 3.512065 4.423836 5.572192 3.113337 5.215913 23 O 2.483841 2.927706 3.100907 5.579392 4.600306 16 17 18 19 20 16 H 0.000000 17 C 2.173821 0.000000 18 H 2.588110 1.096623 0.000000 19 C 5.239285 3.824034 4.643630 0.000000 20 C 4.637663 4.209965 5.240764 2.288266 0.000000 21 O 5.579684 4.620568 5.583312 1.405543 1.406090 22 O 6.270507 4.604387 5.281996 1.220426 3.409018 23 O 5.275866 5.216274 6.271476 3.408706 1.220527 21 22 23 21 O 0.000000 22 O 2.225771 0.000000 23 O 2.225785 4.427273 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028067 -0.761596 1.398778 2 6 0 1.348778 -1.369879 0.085496 3 6 0 1.369958 1.374020 0.095285 4 6 0 1.026517 0.760158 1.396194 5 1 0 0.076330 -1.161432 1.835523 6 1 0 1.871830 -1.129341 2.045604 7 1 0 0.075270 1.161535 1.832223 8 1 0 1.870197 1.130721 2.042336 9 6 0 -0.304751 -0.704622 -1.005837 10 1 0 -0.056402 -1.240649 -1.907852 11 6 0 -0.325427 0.695635 -1.022251 12 1 0 -0.047478 1.240670 -1.906750 13 1 0 1.163387 2.417860 -0.058373 14 1 0 1.167820 -2.423783 -0.049687 15 6 0 2.332237 0.677375 -0.697575 16 1 0 3.104089 1.290379 -1.178488 17 6 0 2.333418 -0.683743 -0.694334 18 1 0 3.106295 -1.297723 -1.172113 19 6 0 -1.428930 -1.142384 -0.186768 20 6 0 -1.424179 1.145877 -0.187619 21 8 0 -2.148404 0.003051 0.195182 22 8 0 -1.933722 -2.210988 0.117719 23 8 0 -1.926057 2.216278 0.115771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2500914 0.8661620 0.6592412 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 470.5220169900 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000548 0.003583 -0.000840 Ang= -0.43 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) = -0.346083613674E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9993 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 0.005339698 -0.001462262 0.007746676 2 6 -0.026722181 0.033382330 -0.029039521 3 6 -0.028885560 -0.035471079 -0.031425525 4 6 0.007134477 0.002079753 0.010165579 5 1 -0.001066884 0.000369725 -0.002304554 6 1 -0.000699254 0.001741205 0.008873173 7 1 -0.001182078 -0.000311750 -0.002786061 8 1 -0.000670157 -0.001962756 0.010347254 9 6 0.040366253 -0.039222194 0.004685842 10 1 0.004546528 -0.012931290 -0.010456729 11 6 0.048279008 0.040349280 0.006316604 12 1 0.004098526 0.012324511 -0.011560985 13 1 0.001389424 0.017981509 0.000569018 14 1 0.000903730 -0.016118609 0.000330747 15 6 0.007342426 0.018661641 0.014557730 16 1 -0.001089534 -0.002174766 -0.010741380 17 6 0.004599750 -0.017176733 0.013391558 18 1 -0.001450570 0.001976419 -0.010289144 19 6 -0.025519045 -0.008400307 0.000365547 20 6 -0.028446924 0.007056431 -0.002555659 21 8 -0.012686296 -0.001114246 0.023908206 22 8 0.001943532 -0.002893285 0.004536359 23 8 0.002475132 0.003316475 0.005365265 ------------------------------------------------------------------- Cartesian Forces: Max 0.048279008 RMS 0.016297850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038298501 RMS 0.007167047 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 --- -0.04761 0.00078 0.00256 0.00451 0.00945 Eigenvalues --- 0.01228 0.01288 0.01353 0.01911 0.02161 Eigenvalues --- 0.02297 0.02530 0.02795 0.03213 0.03517 Eigenvalues --- 0.03685 0.03723 0.04153 0.04274 0.04316 Eigenvalues --- 0.04566 0.04707 0.05007 0.05209 0.06468 Eigenvalues --- 0.06657 0.07307 0.07799 0.08119 0.08201 Eigenvalues --- 0.09092 0.10315 0.10809 0.10866 0.12576 Eigenvalues --- 0.13920 0.15372 0.17146 0.18239 0.29391 Eigenvalues --- 0.31134 0.32285 0.32365 0.33413 0.36193 Eigenvalues --- 0.36286 0.38431 0.39542 0.39821 0.40900 Eigenvalues --- 0.41722 0.42267 0.42855 0.43309 0.44198 Eigenvalues --- 0.45968 0.49788 0.53226 0.55130 0.68450 Eigenvalues --- 0.76868 1.19481 1.20729 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D29 1 -0.58995 -0.51365 -0.14088 0.13837 -0.13812 D52 D28 D69 D3 D77 1 0.13137 -0.12943 0.12829 0.12526 -0.12247 RFO step: Lambda0=1.321647410D-02 Lambda=-2.78615045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.04955453 RMS(Int)= 0.00247219 Iteration 2 RMS(Cart)= 0.00250528 RMS(Int)= 0.00085991 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00085990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80137 0.01198 0.00000 0.00693 0.00699 2.80836 R2 2.87570 -0.00113 0.00000 -0.00162 -0.00159 2.87411 R3 2.11820 -0.00010 0.00000 0.00189 0.00189 2.12009 R4 2.12588 0.00408 0.00000 0.00634 0.00634 2.13222 R5 3.94936 -0.02386 0.00000 0.15656 0.15632 4.10568 R6 2.03682 0.01557 0.00000 0.03075 0.03075 2.06757 R7 2.70464 -0.00025 0.00000 -0.05237 -0.05244 2.65220 R8 2.79471 0.01355 0.00000 0.01218 0.01215 2.80686 R9 4.04570 -0.02319 0.00000 0.09494 0.09511 4.14081 R10 2.03168 0.01711 0.00000 0.03475 0.03475 2.06643 R11 2.69902 -0.00014 0.00000 -0.04874 -0.04858 2.65044 R12 2.11792 -0.00016 0.00000 0.00178 0.00178 2.11971 R13 2.12677 0.00488 0.00000 0.00630 0.00630 2.13307 R14 2.03761 0.01623 0.00000 0.01885 0.01885 2.05645 R15 2.64657 0.03830 0.00000 0.01622 0.01715 2.66373 R16 2.75556 0.03220 0.00000 0.03681 0.03730 2.79286 R17 2.03236 0.01682 0.00000 0.02248 0.02248 2.05484 R18 2.74276 0.03304 0.00000 0.04348 0.04363 2.78639 R19 2.07251 0.00263 0.00000 0.00413 0.00413 2.07664 R20 2.57215 0.01265 0.00000 0.04015 0.04025 2.61240 R21 2.07232 0.00227 0.00000 0.00426 0.00426 2.07657 R22 2.65609 0.01503 0.00000 0.00749 0.00675 2.66284 R23 2.30627 0.00283 0.00000 0.00029 0.00029 2.30657 R24 2.65713 0.01649 0.00000 0.00681 0.00582 2.66295 R25 2.30646 0.00319 0.00000 0.00035 0.00035 2.30681 A1 1.99220 -0.00020 0.00000 -0.00401 -0.00462 1.98758 A2 1.96330 -0.00306 0.00000 -0.01737 -0.01726 1.94604 A3 1.78541 0.00705 0.00000 0.04277 0.04314 1.82855 A4 1.93532 0.00097 0.00000 0.00410 0.00415 1.93947 A5 1.90565 -0.00367 0.00000 -0.01466 -0.01467 1.89098 A6 1.87151 -0.00084 0.00000 -0.00888 -0.00885 1.86266 A7 1.73232 0.00433 0.00000 -0.01128 -0.01092 1.72140 A8 2.06691 -0.00215 0.00000 -0.02068 -0.02168 2.04523 A9 2.02064 0.00115 0.00000 0.04802 0.04718 2.06782 A10 1.68396 -0.00196 0.00000 -0.02832 -0.02879 1.65517 A11 1.67819 -0.00032 0.00000 -0.03428 -0.03343 1.64476 A12 2.11288 0.00020 0.00000 0.00461 0.00315 2.11602 A13 1.71504 0.00418 0.00000 -0.00025 0.00000 1.71503 A14 2.07614 -0.00242 0.00000 -0.02724 -0.02736 2.04878 A15 2.02897 0.00154 0.00000 0.04360 0.04323 2.07221 A16 1.65178 -0.00104 0.00000 -0.01735 -0.01786 1.63391 A17 1.66013 -0.00046 0.00000 -0.02412 -0.02354 1.63659 A18 2.12196 -0.00002 0.00000 -0.00144 -0.00206 2.11990 A19 2.00021 -0.00119 0.00000 -0.00907 -0.00987 1.99034 A20 1.93728 0.00116 0.00000 0.00490 0.00465 1.94193 A21 1.90448 -0.00362 0.00000 -0.01504 -0.01485 1.88963 A22 1.97216 -0.00288 0.00000 -0.02176 -0.02143 1.95073 A23 1.76631 0.00802 0.00000 0.05400 0.05423 1.82054 A24 1.87024 -0.00111 0.00000 -0.00947 -0.00935 1.86088 A25 1.66731 -0.00139 0.00000 -0.05127 -0.04941 1.61790 A26 1.91353 -0.00303 0.00000 -0.02651 -0.02660 1.88693 A27 1.79373 0.00377 0.00000 -0.04281 -0.04357 1.75016 A28 2.08361 0.00456 0.00000 0.06407 0.06166 2.14528 A29 2.09234 0.00111 0.00000 0.02454 0.02015 2.11249 A30 1.87063 -0.00498 0.00000 -0.00285 -0.00395 1.86668 A31 1.87445 -0.00159 0.00000 -0.00612 -0.00611 1.86833 A32 1.63490 -0.00135 0.00000 -0.04289 -0.04202 1.59287 A33 1.77320 0.00489 0.00000 -0.03408 -0.03500 1.73819 A34 2.10891 0.00457 0.00000 0.05117 0.04985 2.15876 A35 1.89082 -0.00730 0.00000 -0.01566 -0.01553 1.87530 A36 2.10758 0.00191 0.00000 0.01700 0.01442 2.12200 A37 2.03193 0.00672 0.00000 0.05427 0.05250 2.08443 A38 2.07947 -0.00203 0.00000 -0.00608 -0.00697 2.07250 A39 2.16442 -0.00427 0.00000 -0.03662 -0.03851 2.12591 A40 2.07157 -0.00074 0.00000 -0.00169 -0.00259 2.06898 A41 2.04187 0.00545 0.00000 0.04704 0.04556 2.08743 A42 2.16452 -0.00439 0.00000 -0.03632 -0.03785 2.12667 A43 1.87824 0.00612 0.00000 0.01683 0.01722 1.89546 A44 2.37732 -0.00306 0.00000 -0.01306 -0.01445 2.36287 A45 2.01977 -0.00237 0.00000 0.00481 0.00347 2.02324 A46 1.86956 0.00676 0.00000 0.02310 0.02279 1.89235 A47 2.38370 -0.00322 0.00000 -0.01710 -0.01849 2.36520 A48 2.01898 -0.00259 0.00000 0.00553 0.00424 2.02322 A49 1.90152 0.00024 0.00000 -0.01296 -0.01331 1.88820 D1 -1.12812 -0.00097 0.00000 -0.02587 -0.02566 -1.15378 D2 -2.91898 -0.00060 0.00000 0.01997 0.01976 -2.89922 D3 0.64330 0.00125 0.00000 -0.05824 -0.05814 0.58516 D4 1.09674 -0.00248 0.00000 -0.03893 -0.03874 1.05800 D5 -0.69412 -0.00212 0.00000 0.00690 0.00668 -0.68744 D6 2.86816 -0.00026 0.00000 -0.07130 -0.07122 2.79694 D7 3.09916 -0.00086 0.00000 -0.03297 -0.03288 3.06628 D8 1.30830 -0.00049 0.00000 0.01287 0.01255 1.32084 D9 -1.41261 0.00136 0.00000 -0.06534 -0.06536 -1.47797 D10 -0.01987 0.00023 0.00000 0.00956 0.00937 -0.01050 D11 2.24024 -0.00379 0.00000 -0.02450 -0.02475 2.21550 D12 -1.98573 -0.00669 0.00000 -0.04247 -0.04251 -2.02824 D13 -2.25903 0.00378 0.00000 0.03333 0.03333 -2.22570 D14 0.00108 -0.00024 0.00000 -0.00073 -0.00078 0.00029 D15 2.05829 -0.00315 0.00000 -0.01870 -0.01855 2.03974 D16 1.96582 0.00649 0.00000 0.05080 0.05063 2.01645 D17 -2.05725 0.00247 0.00000 0.01674 0.01652 -2.04073 D18 -0.00004 -0.00044 0.00000 -0.00123 -0.00125 -0.00129 D19 -3.06382 0.00322 0.00000 0.05336 0.05324 -3.01058 D20 1.05670 -0.00013 0.00000 0.01643 0.01679 1.07350 D21 -0.92828 0.00491 0.00000 0.05134 0.05079 -0.87749 D22 -0.96490 0.00146 0.00000 0.02211 0.02185 -0.94306 D23 -3.12757 -0.00188 0.00000 -0.01482 -0.01460 3.14101 D24 1.17064 0.00316 0.00000 0.02009 0.01939 1.19002 D25 1.16981 0.00121 0.00000 0.01424 0.01436 1.18417 D26 -0.99285 -0.00213 0.00000 -0.02268 -0.02210 -1.01495 D27 -2.97783 0.00290 0.00000 0.01223 0.01190 -2.96593 D28 -0.67409 -0.00108 0.00000 0.06072 0.06070 -0.61339 D29 2.36227 0.00188 0.00000 0.14902 0.15065 2.51291 D30 1.13052 0.00392 0.00000 0.04089 0.03985 1.17036 D31 -2.11631 0.00688 0.00000 0.12919 0.12980 -1.98651 D32 2.90014 0.00143 0.00000 -0.01355 -0.01470 2.88544 D33 -0.34669 0.00438 0.00000 0.07475 0.07526 -0.27144 D34 1.14088 0.00006 0.00000 0.02358 0.02360 1.16448 D35 -1.10183 0.00213 0.00000 0.04490 0.04484 -1.05699 D36 -3.09587 0.00015 0.00000 0.03482 0.03496 -3.06092 D37 2.88634 0.00070 0.00000 -0.00352 -0.00351 2.88283 D38 0.64363 0.00277 0.00000 0.01780 0.01774 0.66137 D39 -1.35041 0.00079 0.00000 0.00772 0.00785 -1.34256 D40 -0.60293 -0.00197 0.00000 0.04101 0.04061 -0.56233 D41 -2.84564 0.00010 0.00000 0.06233 0.06185 -2.78379 D42 1.44350 -0.00188 0.00000 0.05224 0.05196 1.49547 D43 -1.05610 0.00064 0.00000 -0.01562 -0.01589 -1.07200 D44 3.06394 -0.00330 0.00000 -0.05141 -0.05099 3.01295 D45 0.92713 -0.00591 0.00000 -0.04990 -0.04948 0.87766 D46 3.12970 0.00261 0.00000 0.01612 0.01581 -3.13767 D47 0.96656 -0.00134 0.00000 -0.01968 -0.01928 0.94728 D48 -1.17025 -0.00395 0.00000 -0.01817 -0.01777 -1.18802 D49 0.99467 0.00286 0.00000 0.02399 0.02350 1.01817 D50 -1.16847 -0.00108 0.00000 -0.01180 -0.01160 -1.18007 D51 2.97790 -0.00369 0.00000 -0.01029 -0.01008 2.96782 D52 -2.38554 -0.00155 0.00000 -0.13856 -0.14017 -2.52570 D53 0.63118 0.00166 0.00000 -0.04360 -0.04327 0.58792 D54 2.12030 -0.00633 0.00000 -0.13417 -0.13536 1.98493 D55 -1.14617 -0.00312 0.00000 -0.03921 -0.03846 -1.18463 D56 0.39854 -0.00480 0.00000 -0.09796 -0.09907 0.29947 D57 -2.86793 -0.00159 0.00000 -0.00300 -0.00217 -2.87010 D58 -0.00052 -0.00018 0.00000 -0.00061 -0.00076 -0.00128 D59 1.83868 -0.00077 0.00000 -0.03407 -0.03487 1.80381 D60 -1.90315 -0.00179 0.00000 0.04816 0.04827 -1.85488 D61 -1.89528 0.00118 0.00000 0.04768 0.04903 -1.84625 D62 -0.05608 0.00058 0.00000 0.01421 0.01492 -0.04116 D63 2.48527 -0.00043 0.00000 0.09645 0.09806 2.58334 D64 1.93427 0.00030 0.00000 -0.06406 -0.06431 1.86996 D65 -2.50971 -0.00030 0.00000 -0.09752 -0.09842 -2.60814 D66 0.03164 -0.00131 0.00000 -0.01529 -0.01528 0.01636 D67 2.08305 -0.00554 0.00000 -0.06504 -0.06455 2.01850 D68 -1.20509 0.00092 0.00000 0.01569 0.01584 -1.18924 D69 -2.38262 -0.00435 0.00000 -0.14580 -0.14556 -2.52818 D70 0.61243 0.00211 0.00000 -0.06507 -0.06517 0.54726 D71 0.06691 -0.00187 0.00000 -0.01491 -0.01505 0.05186 D72 3.06196 0.00459 0.00000 0.06581 0.06534 3.12730 D73 -2.08953 0.00593 0.00000 0.06647 0.06617 -2.02335 D74 1.22534 -0.00156 0.00000 -0.02601 -0.02629 1.19905 D75 -0.11856 0.00369 0.00000 0.03874 0.03938 -0.07918 D76 -3.08688 -0.00380 0.00000 -0.05374 -0.05307 -3.13996 D77 2.42334 0.00376 0.00000 0.13484 0.13517 2.55850 D78 -0.54498 -0.00372 0.00000 0.04236 0.04271 -0.50227 D79 0.02198 -0.00021 0.00000 -0.00887 -0.00882 0.01316 D80 -3.00645 -0.00404 0.00000 -0.10939 -0.10634 -3.11279 D81 3.02860 0.00411 0.00000 0.10087 0.09749 3.12609 D82 0.00018 0.00028 0.00000 0.00036 -0.00004 0.00014 D83 -0.14284 0.00398 0.00000 0.04084 0.04104 -0.10180 D84 3.11115 -0.00073 0.00000 -0.01910 -0.01971 3.09144 D85 0.16142 -0.00445 0.00000 -0.04909 -0.04963 0.11179 D86 -3.11206 0.00094 0.00000 0.01825 0.01932 -3.09274 Item Value Threshold Converged? Maximum Force 0.038299 0.000450 NO RMS Force 0.007167 0.000300 NO Maximum Displacement 0.208296 0.001800 NO RMS Displacement 0.049284 0.001200 NO Predicted change in Energy=-8.979948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001531 -0.761841 1.431756 2 6 0 1.396965 -1.363502 0.131684 3 6 0 1.401704 1.364097 0.135590 4 6 0 0.996967 0.759066 1.430319 5 1 0 0.019866 -1.168757 1.791505 6 1 0 1.786185 -1.113932 2.162140 7 1 0 0.014089 1.163266 1.789183 8 1 0 1.779217 1.115927 2.161661 9 6 0 -0.296409 -0.706119 -1.060235 10 1 0 0.011247 -1.300312 -1.918443 11 6 0 -0.305832 0.703409 -1.068262 12 1 0 0.025780 1.303978 -1.911903 13 1 0 1.184578 2.425430 -0.013371 14 1 0 1.198182 -2.430514 -0.006327 15 6 0 2.340871 0.690492 -0.658999 16 1 0 3.067910 1.270444 -1.244386 17 6 0 2.344982 -0.691921 -0.655723 18 1 0 3.075181 -1.270997 -1.237967 19 6 0 -1.412667 -1.139607 -0.194037 20 6 0 -1.408152 1.143118 -0.193229 21 8 0 -2.110853 0.002950 0.244944 22 8 0 -1.873014 -2.214026 0.157427 23 8 0 -1.865139 2.219230 0.157882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486120 0.000000 3 C 2.521864 2.727606 0.000000 4 C 1.520915 2.520267 1.485327 0.000000 5 H 1.121903 2.165487 3.326692 2.191275 0.000000 6 H 1.128323 2.082434 3.224183 2.160220 1.805620 7 H 2.192905 3.323282 2.167990 1.121700 2.332031 8 H 2.159530 3.227149 2.075829 1.128772 2.907252 9 C 2.810298 2.172634 2.932471 3.165826 2.906284 10 H 3.534748 2.475323 3.640261 4.053010 3.712289 11 C 3.179032 2.934537 2.191221 2.818385 3.433562 12 H 4.049661 3.629304 2.467592 3.522866 4.453053 13 H 3.504368 3.797650 1.093508 2.212737 4.187160 14 H 2.211611 1.094111 3.802715 3.503979 2.492521 15 C 2.876519 2.394792 1.402552 2.485162 3.853420 16 H 3.944850 3.409295 2.165490 3.421163 4.945392 17 C 2.483409 1.403484 2.396489 2.876470 3.409173 18 H 3.418579 2.168158 3.410411 3.944602 4.303848 19 C 2.935007 2.837297 3.781253 3.471287 2.448546 20 C 3.475056 3.775896 2.837648 2.927115 3.364991 21 O 3.417654 3.766272 3.768652 3.411066 2.881789 22 O 3.463490 3.378878 4.850486 4.323924 2.710311 23 O 4.327509 4.845407 3.376983 3.455840 4.207187 6 7 8 9 10 6 H 0.000000 7 H 2.909476 0.000000 8 H 2.229870 1.804621 0.000000 9 C 3.858395 3.422016 4.243665 0.000000 10 H 4.453796 4.451485 5.060749 1.088227 0.000000 11 C 4.256144 2.911840 3.866523 1.409583 2.199601 12 H 5.054023 3.703779 4.438900 2.206725 2.604340 13 H 4.197840 2.492450 2.607519 3.618819 4.345936 14 H 2.604110 4.188221 4.197025 2.513576 2.518403 15 C 3.394473 3.410429 2.907331 3.011107 3.313103 16 H 4.351148 4.305793 3.644963 3.906322 4.050472 17 C 2.903567 3.853874 3.395004 2.672224 2.722301 18 H 3.639630 4.945661 4.351367 3.423200 3.138726 19 C 3.973020 3.357383 4.563428 1.477918 2.242082 20 C 4.565723 2.439904 3.963025 2.325371 3.310802 21 O 4.484414 2.871652 4.477183 2.344883 3.298795 22 O 4.314953 4.198796 5.333323 2.498433 2.948652 23 O 5.334716 2.703276 4.302760 3.535872 4.496568 11 12 13 14 15 11 C 0.000000 12 H 1.087373 0.000000 13 H 2.509875 2.490962 0.000000 14 H 3.634727 4.353410 4.855968 0.000000 15 C 2.678190 2.702921 2.182626 3.387093 0.000000 16 H 3.425592 3.114684 2.529096 4.327328 1.098912 17 C 3.023896 3.307613 3.387776 2.181645 1.382423 18 H 3.918970 4.047658 4.328693 2.526765 2.172983 19 C 2.320789 3.315313 4.414501 2.918597 4.201726 20 C 1.474496 2.244076 2.898090 4.427048 3.804864 21 O 2.339499 3.303008 4.098171 4.115167 4.594309 22 O 3.531260 4.501544 5.559010 3.083168 5.182625 23 O 2.496514 2.949113 3.061474 5.570549 4.549160 16 17 18 19 20 16 H 0.000000 17 C 2.172561 0.000000 18 H 2.541460 1.098876 0.000000 19 C 5.194916 3.812284 4.609537 0.000000 20 C 4.599595 4.203247 5.198048 2.282730 0.000000 21 O 5.535723 4.598751 5.542284 1.409115 1.409172 22 O 6.206395 4.557358 5.226955 1.220582 3.407267 23 O 5.215508 5.182844 6.207805 3.407398 1.220710 21 22 23 21 O 0.000000 22 O 2.231414 0.000000 23 O 2.231558 4.433262 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 0.977570 -0.761773 1.416239 2 6 0 1.379532 -1.362495 0.117736 3 6 0 1.381270 1.365105 0.122712 4 6 0 0.971349 0.759129 1.415366 5 1 0 -0.005265 -1.169901 1.771392 6 1 0 1.759301 -1.113291 2.150026 7 1 0 -0.013582 1.162115 1.769940 8 1 0 1.749896 1.116559 2.150372 9 6 0 -0.309158 -0.706499 -1.081570 10 1 0 0.003024 -1.300022 -1.938607 11 6 0 -0.320085 0.703021 -1.089098 12 1 0 0.014677 1.304281 -1.931001 13 1 0 1.163659 2.426258 -0.026821 14 1 0 1.182542 -2.429671 -0.021582 15 6 0 2.324754 0.692836 -0.667885 16 1 0 3.053795 1.273809 -1.249757 17 6 0 2.330362 -0.689573 -0.665121 18 1 0 3.063818 -1.267625 -1.244282 19 6 0 -1.428843 -1.141543 -0.220592 20 6 0 -1.426828 1.141185 -0.218886 21 8 0 -2.130254 0.000080 0.215669 22 8 0 -1.889597 -2.216600 0.128376 23 8 0 -1.886574 2.216661 0.130569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317719 0.8718562 0.6670134 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 470.0937217475 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000552 0.005130 -0.000775 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) = -0.444564171398E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.003641637 -0.001578642 0.002875488 2 6 -0.009716305 0.010871636 -0.012368457 3 6 -0.011571199 -0.012031799 -0.013743956 4 6 0.005442135 0.002196946 0.003810495 5 1 -0.000651936 0.000768484 -0.001160260 6 1 -0.001696930 0.000042099 0.003030974 7 1 -0.000739369 -0.000824542 -0.001443319 8 1 -0.001814263 -0.000157757 0.003511241 9 6 0.009060071 -0.001727239 -0.001601235 10 1 0.002994677 -0.005463588 -0.000564420 11 6 0.014328818 0.002298805 0.000358155 12 1 0.001910001 0.004854922 -0.001322294 13 1 0.002795055 0.005758178 0.001818784 14 1 0.002015886 -0.005153703 0.001308597 15 6 0.005594603 0.013823215 0.010662348 16 1 -0.003491429 -0.001037396 -0.006612738 17 6 0.004070874 -0.012980319 0.009529923 18 1 -0.003541707 0.001003563 -0.006485049 19 6 -0.009294423 -0.003009340 -0.001748115 20 6 -0.011222916 0.002677490 -0.003468774 21 8 -0.000366512 -0.000420885 0.010220790 22 8 0.000979208 -0.000752064 0.001480006 23 8 0.001274022 0.000841935 0.001911816 ------------------------------------------------------------------- Cartesian Forces: Max 0.014328818 RMS 0.005977323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010159500 RMS 0.002253903 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 --- -0.05619 0.00081 0.00257 0.00451 0.00951 Eigenvalues --- 0.01226 0.01286 0.01362 0.01907 0.02159 Eigenvalues --- 0.02363 0.02515 0.02784 0.03211 0.03601 Eigenvalues --- 0.03679 0.03766 0.04147 0.04217 0.04408 Eigenvalues --- 0.04551 0.04686 0.04956 0.05184 0.06432 Eigenvalues --- 0.06630 0.07295 0.07822 0.08159 0.08215 Eigenvalues --- 0.09069 0.10353 0.10653 0.10737 0.12509 Eigenvalues --- 0.13866 0.15283 0.17007 0.18176 0.29364 Eigenvalues --- 0.31122 0.32284 0.32365 0.33410 0.36175 Eigenvalues --- 0.36278 0.38415 0.39464 0.39791 0.40888 Eigenvalues --- 0.41531 0.42256 0.42842 0.43273 0.44175 Eigenvalues --- 0.45953 0.49770 0.53110 0.55076 0.68437 Eigenvalues --- 0.76602 1.19479 1.20717 Eigenvectors required to have negative eigenvalues: R5 R9 D29 D63 D52 1 -0.58196 -0.52235 -0.14627 -0.14124 0.13969 D65 D69 D77 D28 D3 1 0.13852 0.13483 -0.12851 -0.12726 0.12281 RFO step: Lambda0=3.033504080D-04 Lambda=-8.51924671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03848953 RMS(Int)= 0.00183846 Iteration 2 RMS(Cart)= 0.00163079 RMS(Int)= 0.00062007 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00062007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80836 0.00394 0.00000 0.00850 0.00840 2.81676 R2 2.87411 0.00092 0.00000 0.00248 0.00221 2.87632 R3 2.12009 -0.00008 0.00000 0.00183 0.00183 2.12192 R4 2.13222 0.00077 0.00000 -0.00246 -0.00246 2.12976 R5 4.10568 -0.00631 0.00000 -0.03414 -0.03429 4.07139 R6 2.06757 0.00449 0.00000 0.01481 0.01481 2.08238 R7 2.65220 -0.00251 0.00000 -0.01749 -0.01730 2.63490 R8 2.80686 0.00415 0.00000 0.00787 0.00776 2.81462 R9 4.14081 -0.00579 0.00000 -0.01526 -0.01535 4.12545 R10 2.06643 0.00479 0.00000 0.01478 0.01478 2.08121 R11 2.65044 -0.00275 0.00000 -0.01873 -0.01830 2.63214 R12 2.11971 -0.00011 0.00000 0.00203 0.00203 2.12173 R13 2.13307 0.00097 0.00000 -0.00285 -0.00285 2.13022 R14 2.05645 0.00427 0.00000 0.01045 0.01045 2.06690 R15 2.66373 0.00574 0.00000 -0.00535 -0.00568 2.65805 R16 2.79286 0.00958 0.00000 0.01986 0.01989 2.81276 R17 2.05484 0.00429 0.00000 0.01002 0.01002 2.06486 R18 2.78639 0.01016 0.00000 0.02157 0.02156 2.80796 R19 2.07664 0.00067 0.00000 -0.00057 -0.00057 2.07608 R20 2.61240 0.00922 0.00000 0.02918 0.02984 2.64224 R21 2.07657 0.00055 0.00000 -0.00057 -0.00057 2.07600 R22 2.66284 0.00327 0.00000 0.00098 0.00095 2.66379 R23 2.30657 0.00072 0.00000 -0.00059 -0.00059 2.30598 R24 2.66295 0.00379 0.00000 0.00178 0.00171 2.66466 R25 2.30681 0.00082 0.00000 -0.00067 -0.00067 2.30614 A1 1.98758 -0.00024 0.00000 -0.00471 -0.00469 1.98289 A2 1.94604 -0.00100 0.00000 -0.01477 -0.01501 1.93103 A3 1.82855 0.00266 0.00000 0.03206 0.03200 1.86055 A4 1.93947 -0.00017 0.00000 -0.00997 -0.01040 1.92906 A5 1.89098 -0.00065 0.00000 0.00586 0.00580 1.89678 A6 1.86266 -0.00045 0.00000 -0.00520 -0.00502 1.85765 A7 1.72140 0.00153 0.00000 0.01856 0.01873 1.74013 A8 2.04523 -0.00070 0.00000 -0.01833 -0.01887 2.02635 A9 2.06782 0.00081 0.00000 0.01648 0.01674 2.08456 A10 1.65517 -0.00009 0.00000 0.02625 0.02634 1.68151 A11 1.64476 -0.00069 0.00000 -0.01843 -0.01847 1.62630 A12 2.11602 -0.00037 0.00000 -0.00721 -0.00726 2.10876 A13 1.71503 0.00145 0.00000 0.01633 0.01647 1.73150 A14 2.04878 -0.00086 0.00000 -0.01882 -0.01957 2.02921 A15 2.07221 0.00101 0.00000 0.01669 0.01702 2.08922 A16 1.63391 0.00059 0.00000 0.03870 0.03879 1.67270 A17 1.63659 -0.00079 0.00000 -0.02125 -0.02115 1.61544 A18 2.11990 -0.00053 0.00000 -0.00825 -0.00840 2.11150 A19 1.99034 -0.00047 0.00000 -0.00768 -0.00779 1.98255 A20 1.94193 -0.00025 0.00000 -0.01198 -0.01261 1.92932 A21 1.88963 -0.00057 0.00000 0.00756 0.00754 1.89717 A22 1.95073 -0.00101 0.00000 -0.01764 -0.01794 1.93279 A23 1.82054 0.00301 0.00000 0.03855 0.03846 1.85900 A24 1.86088 -0.00050 0.00000 -0.00412 -0.00387 1.85702 A25 1.61790 -0.00145 0.00000 -0.03678 -0.03652 1.58138 A26 1.88693 -0.00021 0.00000 -0.00353 -0.00356 1.88337 A27 1.75016 0.00034 0.00000 -0.00047 -0.00038 1.74978 A28 2.14528 0.00208 0.00000 0.03721 0.03700 2.18228 A29 2.11249 -0.00032 0.00000 -0.01331 -0.01394 2.09855 A30 1.86668 -0.00093 0.00000 0.00056 0.00039 1.86707 A31 1.86833 0.00029 0.00000 0.00287 0.00281 1.87114 A32 1.59287 -0.00119 0.00000 -0.03059 -0.03052 1.56235 A33 1.73819 0.00093 0.00000 0.00633 0.00643 1.74462 A34 2.15876 0.00197 0.00000 0.03138 0.03135 2.19011 A35 1.87530 -0.00177 0.00000 -0.00407 -0.00420 1.87110 A36 2.12200 -0.00012 0.00000 -0.01529 -0.01539 2.10660 A37 2.08443 0.00242 0.00000 0.02639 0.02290 2.10732 A38 2.07250 -0.00111 0.00000 -0.00832 -0.00875 2.06375 A39 2.12591 -0.00123 0.00000 -0.01490 -0.01813 2.10778 A40 2.06898 -0.00074 0.00000 -0.00650 -0.00686 2.06211 A41 2.08743 0.00210 0.00000 0.02284 0.01977 2.10720 A42 2.12667 -0.00132 0.00000 -0.01471 -0.01757 2.10911 A43 1.89546 0.00186 0.00000 0.00616 0.00549 1.90095 A44 2.36287 -0.00112 0.00000 -0.00855 -0.00869 2.35418 A45 2.02324 -0.00060 0.00000 0.00488 0.00474 2.02797 A46 1.89235 0.00201 0.00000 0.00877 0.00789 1.90024 A47 2.36520 -0.00114 0.00000 -0.00965 -0.00991 2.35529 A48 2.02322 -0.00066 0.00000 0.00456 0.00430 2.02752 A49 1.88820 -0.00085 0.00000 -0.00312 -0.00381 1.88440 D1 -1.15378 0.00044 0.00000 -0.00011 -0.00013 -1.15391 D2 -2.89922 -0.00013 0.00000 -0.03600 -0.03561 -2.93483 D3 0.58516 0.00072 0.00000 -0.00681 -0.00646 0.57869 D4 1.05800 -0.00083 0.00000 -0.03011 -0.03022 1.02777 D5 -0.68744 -0.00140 0.00000 -0.06600 -0.06571 -0.75315 D6 2.79694 -0.00056 0.00000 -0.03682 -0.03656 2.76037 D7 3.06628 -0.00035 0.00000 -0.02536 -0.02566 3.04062 D8 1.32084 -0.00092 0.00000 -0.06125 -0.06115 1.25970 D9 -1.47797 -0.00008 0.00000 -0.03207 -0.03200 -1.50997 D10 -0.01050 0.00016 0.00000 0.00396 0.00390 -0.00660 D11 2.21550 -0.00184 0.00000 -0.03704 -0.03709 2.17841 D12 -2.02824 -0.00293 0.00000 -0.04428 -0.04441 -2.07266 D13 -2.22570 0.00186 0.00000 0.03637 0.03637 -2.18934 D14 0.00029 -0.00013 0.00000 -0.00463 -0.00462 -0.00432 D15 2.03974 -0.00123 0.00000 -0.01187 -0.01194 2.02780 D16 2.01645 0.00290 0.00000 0.04482 0.04488 2.06134 D17 -2.04073 0.00090 0.00000 0.00382 0.00390 -2.03683 D18 -0.00129 -0.00019 0.00000 -0.00341 -0.00343 -0.00471 D19 -3.01058 0.00138 0.00000 0.02325 0.02337 -2.98720 D20 1.07350 -0.00019 0.00000 -0.00024 -0.00030 1.07319 D21 -0.87749 0.00075 0.00000 0.00049 0.00059 -0.87691 D22 -0.94306 0.00091 0.00000 0.01347 0.01379 -0.92927 D23 3.14101 -0.00066 0.00000 -0.01002 -0.00988 3.13113 D24 1.19002 0.00029 0.00000 -0.00930 -0.00899 1.18103 D25 1.18417 0.00043 0.00000 0.00715 0.00716 1.19133 D26 -1.01495 -0.00114 0.00000 -0.01634 -0.01651 -1.03146 D27 -2.96593 -0.00020 0.00000 -0.01561 -0.01562 -2.98156 D28 -0.61339 -0.00054 0.00000 0.00884 0.00857 -0.60482 D29 2.51291 0.00247 0.00000 0.12728 0.12772 2.64063 D30 1.17036 0.00098 0.00000 0.02292 0.02272 1.19308 D31 -1.98651 0.00399 0.00000 0.14136 0.14186 -1.84465 D32 2.88544 0.00039 0.00000 0.04125 0.04116 2.92660 D33 -0.27144 0.00340 0.00000 0.15968 0.16030 -0.11114 D34 1.16448 -0.00103 0.00000 -0.01412 -0.01408 1.15040 D35 -1.05699 0.00058 0.00000 0.02413 0.02423 -1.03276 D36 -3.06092 -0.00004 0.00000 0.01568 0.01603 -3.04488 D37 2.88283 0.00024 0.00000 0.03500 0.03454 2.91737 D38 0.66137 0.00185 0.00000 0.07326 0.07284 0.73421 D39 -1.34256 0.00123 0.00000 0.06480 0.06465 -1.27791 D40 -0.56233 -0.00119 0.00000 -0.00271 -0.00311 -0.56543 D41 -2.78379 0.00042 0.00000 0.03554 0.03520 -2.74859 D42 1.49547 -0.00020 0.00000 0.02709 0.02700 1.52247 D43 -1.07200 0.00036 0.00000 0.00120 0.00127 -1.07073 D44 3.01295 -0.00136 0.00000 -0.02119 -0.02117 2.99179 D45 0.87766 -0.00111 0.00000 0.00016 0.00013 0.87778 D46 -3.13767 0.00091 0.00000 0.01026 0.01000 -3.12767 D47 0.94728 -0.00082 0.00000 -0.01212 -0.01244 0.93484 D48 -1.18802 -0.00056 0.00000 0.00922 0.00886 -1.17916 D49 1.01817 0.00146 0.00000 0.01651 0.01677 1.03493 D50 -1.18007 -0.00026 0.00000 -0.00587 -0.00567 -1.18574 D51 2.96782 0.00000 0.00000 0.01547 0.01563 2.98345 D52 -2.52570 -0.00228 0.00000 -0.12352 -0.12412 -2.64982 D53 0.58792 0.00100 0.00000 0.00271 0.00300 0.59092 D54 1.98493 -0.00368 0.00000 -0.13318 -0.13383 1.85110 D55 -1.18463 -0.00040 0.00000 -0.00695 -0.00671 -1.19134 D56 0.29947 -0.00381 0.00000 -0.16448 -0.16528 0.13419 D57 -2.87010 -0.00053 0.00000 -0.03824 -0.03816 -2.90826 D58 -0.00128 -0.00007 0.00000 -0.00030 -0.00025 -0.00153 D59 1.80381 -0.00045 0.00000 -0.02276 -0.02304 1.78077 D60 -1.85488 -0.00052 0.00000 -0.00695 -0.00692 -1.86180 D61 -1.84625 0.00090 0.00000 0.03082 0.03139 -1.81486 D62 -0.04116 0.00052 0.00000 0.00835 0.00860 -0.03256 D63 2.58334 0.00045 0.00000 0.02417 0.02472 2.60805 D64 1.86996 -0.00018 0.00000 -0.00207 -0.00200 1.86795 D65 -2.60814 -0.00056 0.00000 -0.02453 -0.02480 -2.63293 D66 0.01636 -0.00063 0.00000 -0.00872 -0.00868 0.00768 D67 2.01850 -0.00147 0.00000 -0.03671 -0.03693 1.98158 D68 -1.18924 0.00142 0.00000 0.01441 0.01407 -1.17517 D69 -2.52818 -0.00309 0.00000 -0.08499 -0.08445 -2.61263 D70 0.54726 -0.00020 0.00000 -0.03386 -0.03345 0.51380 D71 0.05186 -0.00108 0.00000 -0.03284 -0.03300 0.01886 D72 3.12730 0.00182 0.00000 0.01828 0.01800 -3.13788 D73 -2.02335 0.00191 0.00000 0.04269 0.04300 -1.98036 D74 1.19905 -0.00161 0.00000 -0.01923 -0.01894 1.18011 D75 -0.07918 0.00207 0.00000 0.04714 0.04737 -0.03181 D76 -3.13996 -0.00145 0.00000 -0.01477 -0.01457 3.12866 D77 2.55850 0.00277 0.00000 0.07919 0.07910 2.63761 D78 -0.50227 -0.00075 0.00000 0.01727 0.01716 -0.48511 D79 0.01316 -0.00018 0.00000 -0.00564 -0.00557 0.00759 D80 -3.11279 -0.00330 0.00000 -0.12722 -0.12519 3.04521 D81 3.12609 0.00324 0.00000 0.12442 0.12227 -3.03483 D82 0.00014 0.00013 0.00000 0.00285 0.00265 0.00279 D83 -0.10180 0.00241 0.00000 0.06293 0.06301 -0.03880 D84 3.09144 0.00019 0.00000 0.02361 0.02333 3.11476 D85 0.11179 -0.00276 0.00000 -0.06806 -0.06822 0.04357 D86 -3.09274 -0.00007 0.00000 -0.02064 -0.02017 -3.11291 Item Value Threshold Converged? Maximum Force 0.010160 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.197656 0.001800 NO RMS Displacement 0.038373 0.001200 NO Predicted change in Energy=-5.151094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001424 -0.759678 1.449843 2 6 0 1.394008 -1.354560 0.140732 3 6 0 1.407337 1.360595 0.150063 4 6 0 1.004196 0.762401 1.453154 5 1 0 0.002366 -1.152314 1.779329 6 1 0 1.752593 -1.123615 2.207125 7 1 0 0.005339 1.157481 1.779974 8 1 0 1.753160 1.120792 2.215603 9 6 0 -0.269020 -0.706405 -1.065938 10 1 0 0.070208 -1.336909 -1.892798 11 6 0 -0.275940 0.700138 -1.073164 12 1 0 0.081560 1.331992 -1.889800 13 1 0 1.217494 2.438684 0.029170 14 1 0 1.213739 -2.435581 0.025894 15 6 0 2.332322 0.700721 -0.655576 16 1 0 2.981283 1.262376 -1.341390 17 6 0 2.329515 -0.697489 -0.657541 18 1 0 2.977594 -1.261052 -1.342562 19 6 0 -1.404624 -1.142161 -0.208038 20 6 0 -1.405911 1.138551 -0.213585 21 8 0 -2.085761 -0.001321 0.262665 22 8 0 -1.853875 -2.220929 0.143374 23 8 0 -1.855819 2.218164 0.134674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490563 0.000000 3 C 2.519872 2.715204 0.000000 4 C 1.522085 2.521096 1.489431 0.000000 5 H 1.122872 2.159298 3.308046 2.185449 0.000000 6 H 1.127023 2.109951 3.243764 2.164631 1.801979 7 H 2.185559 3.305429 2.159506 1.122771 2.309797 8 H 2.165101 3.249838 2.107975 1.127262 2.902176 9 C 2.818868 2.154488 2.925973 3.181869 2.892755 10 H 3.517614 2.426521 3.638368 4.058919 3.677390 11 C 3.182497 2.912740 2.183096 2.832827 3.412587 12 H 4.046535 3.614297 2.433011 3.514403 4.431767 13 H 3.506354 3.798987 1.101331 2.209785 4.175507 14 H 2.209380 1.101948 3.803137 3.508285 2.487717 15 C 2.887359 2.395563 1.392869 2.492882 3.845932 16 H 3.974862 3.400659 2.170572 3.459526 4.944043 17 C 2.491738 1.394330 2.395485 2.888387 3.400121 18 H 3.457477 2.171785 3.400981 3.975511 4.313932 19 C 2.946850 2.828266 3.781421 3.491321 2.435026 20 C 3.487911 3.765725 2.845331 2.954340 3.347090 21 O 3.393406 3.735627 3.750897 3.398289 2.825832 22 O 3.463358 3.361450 4.843848 4.334091 2.695165 23 O 4.331402 4.829676 3.373996 3.469484 4.185435 6 7 8 9 10 6 H 0.000000 7 H 2.904953 0.000000 8 H 2.244423 1.801665 0.000000 9 C 3.869615 3.412998 4.265721 0.000000 10 H 4.436809 4.440207 5.074602 1.093758 0.000000 11 C 4.266300 2.903219 3.887183 1.406579 2.222875 12 H 5.060350 3.674711 4.437701 2.226369 2.668926 13 H 4.209488 2.485179 2.608499 3.646995 4.389228 14 H 2.601804 4.176975 4.211127 2.526008 2.489201 15 C 3.443739 3.399321 2.958979 2.985863 3.286307 16 H 4.449111 4.313949 3.765705 3.810045 3.941407 17 C 2.953088 3.845021 3.448665 2.630447 2.653146 18 H 3.757631 4.943059 4.453421 3.305247 2.959967 19 C 3.975094 3.350901 4.578929 1.488446 2.247548 20 C 4.577486 2.442593 3.985097 2.328710 3.335653 21 O 4.446732 2.831562 4.450890 2.358575 3.328365 22 O 4.297647 4.189127 5.335910 2.503594 2.937616 23 O 5.336963 2.701105 4.308041 3.537302 4.523137 11 12 13 14 15 11 C 0.000000 12 H 1.092675 0.000000 13 H 2.543232 2.489490 0.000000 14 H 3.641401 4.375650 4.874267 0.000000 15 C 2.641479 2.643434 2.175370 3.398825 0.000000 16 H 3.316257 2.951948 2.524498 4.320713 1.098612 17 C 2.985715 3.269642 3.397609 2.175546 1.398214 18 H 3.808454 3.925604 4.320607 2.522572 2.176437 19 C 2.327324 3.340434 4.444572 2.929758 4.190616 20 C 1.485907 2.249374 2.937947 4.437830 3.789649 21 O 2.356255 3.332883 4.113349 4.107114 4.566781 22 O 3.535884 4.528019 5.581966 3.077358 5.167069 23 O 2.501859 2.938917 3.083020 5.575963 4.524119 16 17 18 19 20 16 H 0.000000 17 C 2.175666 0.000000 18 H 2.523431 1.098573 0.000000 19 C 5.128593 3.787291 4.528257 0.000000 20 C 4.531528 4.185875 5.123261 2.280719 0.000000 21 O 5.463045 4.563561 5.459051 1.409619 1.410077 22 O 6.141392 4.523614 5.145140 1.220269 3.407961 23 O 5.146829 5.161943 6.135882 3.407758 1.220355 21 22 23 21 O 0.000000 22 O 2.234874 0.000000 23 O 2.235032 4.439102 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 0.969893 -0.763691 1.432570 2 6 0 1.363371 -1.359560 0.124177 3 6 0 1.386907 1.355522 0.134576 4 6 0 0.978391 0.758365 1.436469 5 1 0 -0.031425 -1.152683 1.759511 6 1 0 1.717867 -1.130739 2.191511 7 1 0 -0.019752 1.157084 1.761044 8 1 0 1.726869 1.113647 2.200848 9 6 0 -0.294304 -0.704694 -1.086228 10 1 0 0.044529 -1.336162 -1.912513 11 6 0 -0.295907 0.701868 -1.092934 12 1 0 0.065928 1.332675 -1.908469 13 1 0 1.201417 2.434363 0.013641 14 1 0 1.179308 -2.439851 0.008494 15 6 0 2.311329 0.692467 -0.669095 16 1 0 2.964045 1.251928 -1.353137 17 6 0 2.303259 -0.705722 -0.671600 18 1 0 2.950852 -1.271467 -1.355281 19 6 0 -1.433595 -1.136487 -0.231219 20 6 0 -1.426277 1.144216 -0.235899 21 8 0 -2.111557 0.006736 0.238285 22 8 0 -1.887749 -2.213685 0.118703 23 8 0 -1.872949 2.225387 0.111693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229290 0.8774747 0.6722611 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 470.2954200822 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000313 0.000514 0.001922 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) = -0.496670804932E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 0.001842704 -0.000480530 0.000125263 2 6 -0.004829250 0.001023274 -0.001249695 3 6 -0.006288200 -0.001446474 -0.002317591 4 6 0.002241500 0.000407088 0.000251577 5 1 -0.000390411 0.000356976 -0.000503584 6 1 -0.000653202 -0.000292758 0.000616228 7 1 -0.000496546 -0.000284508 -0.000663784 8 1 -0.000712160 0.000219039 0.000686589 9 6 0.000139770 -0.004191883 -0.001789021 10 1 0.000462954 -0.000814567 0.000875126 11 6 0.002673933 0.004383785 -0.000040817 12 1 -0.000053387 0.000721670 0.000458392 13 1 0.001709310 0.000747252 0.001054789 14 1 0.001373197 -0.000434938 0.000863783 15 6 0.004318898 -0.002604957 0.002754747 16 1 -0.001484324 -0.000313852 -0.002315261 17 6 0.003851454 0.002634745 0.002568922 18 1 -0.001474815 0.000406363 -0.002310055 19 6 -0.001443513 0.000267540 -0.001051832 20 6 -0.001753005 -0.000153975 -0.001678340 21 8 0.001182380 -0.000186585 0.002962245 22 8 -0.000107798 -0.000149874 0.000251882 23 8 -0.000109491 0.000187172 0.000450435 ------------------------------------------------------------------- Cartesian Forces: Max 0.006288200 RMS 0.001859074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003311280 RMS 0.000605592 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 --- -0.05553 0.00085 0.00259 0.00454 0.00923 Eigenvalues --- 0.01226 0.01286 0.01434 0.01934 0.02155 Eigenvalues --- 0.02306 0.02498 0.02785 0.03206 0.03537 Eigenvalues --- 0.03667 0.03704 0.04140 0.04189 0.04356 Eigenvalues --- 0.04545 0.04687 0.04942 0.05173 0.06446 Eigenvalues --- 0.06627 0.07289 0.07810 0.08149 0.08208 Eigenvalues --- 0.09022 0.10155 0.10310 0.10523 0.12441 Eigenvalues --- 0.13816 0.15198 0.16845 0.18138 0.29337 Eigenvalues --- 0.31111 0.32284 0.32364 0.33409 0.36160 Eigenvalues --- 0.36272 0.38406 0.39356 0.39735 0.40879 Eigenvalues --- 0.41564 0.42244 0.42834 0.43256 0.44114 Eigenvalues --- 0.45939 0.49744 0.53094 0.55052 0.68403 Eigenvalues --- 0.76555 1.19473 1.20713 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D29 1 -0.58694 -0.52291 -0.14443 0.14091 -0.13938 D52 D69 D28 D77 D3 1 0.13293 0.13042 -0.12650 -0.12434 0.12225 RFO step: Lambda0=3.326526000D-05 Lambda=-1.51495181D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02046100 RMS(Int)= 0.00052295 Iteration 2 RMS(Cart)= 0.00048220 RMS(Int)= 0.00026350 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81676 -0.00022 0.00000 -0.00404 -0.00423 2.81252 R2 2.87632 -0.00003 0.00000 0.00031 0.00015 2.87647 R3 2.12192 0.00007 0.00000 0.00202 0.00202 2.12394 R4 2.12976 0.00007 0.00000 -0.00105 -0.00105 2.12871 R5 4.07139 -0.00055 0.00000 0.08503 0.08504 4.15643 R6 2.08238 0.00011 0.00000 -0.00036 -0.00036 2.08202 R7 2.63490 0.00205 0.00000 -0.00158 -0.00161 2.63329 R8 2.81462 -0.00015 0.00000 0.00449 0.00455 2.81917 R9 4.12545 -0.00125 0.00000 -0.09474 -0.09480 4.03066 R10 2.08121 0.00032 0.00000 0.00345 0.00345 2.08466 R11 2.63214 0.00204 0.00000 0.00832 0.00857 2.64072 R12 2.12173 0.00015 0.00000 0.00227 0.00227 2.12401 R13 2.13022 0.00006 0.00000 -0.00301 -0.00301 2.12720 R14 2.06690 -0.00005 0.00000 -0.00426 -0.00426 2.06265 R15 2.65805 0.00331 0.00000 0.00638 0.00642 2.66446 R16 2.81276 0.00092 0.00000 -0.00154 -0.00140 2.81135 R17 2.06486 0.00006 0.00000 0.00254 0.00254 2.06740 R18 2.80796 0.00106 0.00000 0.01005 0.00998 2.81794 R19 2.07608 0.00041 0.00000 0.00054 0.00054 2.07662 R20 2.64224 -0.00190 0.00000 -0.00133 -0.00109 2.64115 R21 2.07600 0.00036 0.00000 0.00115 0.00115 2.07716 R22 2.66379 0.00040 0.00000 0.00150 0.00147 2.66526 R23 2.30598 0.00024 0.00000 0.00064 0.00064 2.30661 R24 2.66466 0.00066 0.00000 -0.00442 -0.00457 2.66009 R25 2.30614 0.00033 0.00000 0.00023 0.00023 2.30637 A1 1.98289 -0.00001 0.00000 -0.00150 -0.00151 1.98137 A2 1.93103 -0.00033 0.00000 -0.00630 -0.00634 1.92470 A3 1.86055 0.00055 0.00000 0.00997 0.00991 1.87046 A4 1.92906 -0.00004 0.00000 -0.00783 -0.00792 1.92114 A5 1.89678 -0.00007 0.00000 0.00810 0.00809 1.90487 A6 1.85765 -0.00007 0.00000 -0.00137 -0.00132 1.85633 A7 1.74013 0.00027 0.00000 -0.00977 -0.00963 1.73050 A8 2.02635 -0.00017 0.00000 0.00001 -0.00002 2.02633 A9 2.08456 -0.00018 0.00000 0.00818 0.00804 2.09259 A10 1.68151 -0.00006 0.00000 0.01133 0.01129 1.69280 A11 1.62630 0.00029 0.00000 -0.01424 -0.01419 1.61211 A12 2.10876 0.00017 0.00000 -0.00338 -0.00332 2.10544 A13 1.73150 0.00029 0.00000 0.01883 0.01897 1.75047 A14 2.02921 -0.00015 0.00000 -0.01039 -0.01192 2.01729 A15 2.08922 -0.00025 0.00000 -0.00597 -0.00661 2.08261 A16 1.67270 0.00003 0.00000 0.04119 0.04148 1.71419 A17 1.61544 0.00039 0.00000 0.02077 0.02080 1.63624 A18 2.11150 0.00016 0.00000 -0.01164 -0.01320 2.09829 A19 1.98255 0.00010 0.00000 -0.00239 -0.00217 1.98038 A20 1.92932 -0.00001 0.00000 -0.00937 -0.00960 1.91972 A21 1.89717 -0.00017 0.00000 0.00770 0.00758 1.90475 A22 1.93279 -0.00048 0.00000 -0.01035 -0.01056 1.92222 A23 1.85900 0.00061 0.00000 0.01559 0.01549 1.87449 A24 1.85702 -0.00003 0.00000 0.00048 0.00061 1.85763 A25 1.58138 -0.00004 0.00000 -0.01821 -0.01786 1.56352 A26 1.88337 -0.00052 0.00000 -0.01867 -0.01871 1.86465 A27 1.74978 0.00012 0.00000 -0.01561 -0.01559 1.73418 A28 2.18228 0.00051 0.00000 0.02075 0.02020 2.20248 A29 2.09855 0.00011 0.00000 0.00663 0.00595 2.10450 A30 1.86707 -0.00036 0.00000 0.00145 0.00106 1.86813 A31 1.87114 -0.00017 0.00000 0.01545 0.01532 1.88646 A32 1.56235 -0.00004 0.00000 0.01469 0.01463 1.57698 A33 1.74462 0.00023 0.00000 -0.00336 -0.00329 1.74133 A34 2.19011 0.00045 0.00000 0.00261 0.00219 2.19231 A35 1.87110 -0.00056 0.00000 -0.00571 -0.00572 1.86538 A36 2.10660 0.00013 0.00000 -0.01150 -0.01151 2.09510 A37 2.10732 0.00039 0.00000 0.00012 -0.00082 2.10650 A38 2.06375 -0.00004 0.00000 -0.00350 -0.00337 2.06038 A39 2.10778 -0.00044 0.00000 -0.00211 -0.00304 2.10474 A40 2.06211 0.00005 0.00000 -0.00145 -0.00149 2.06063 A41 2.10720 0.00041 0.00000 0.00062 -0.00008 2.10713 A42 2.10911 -0.00056 0.00000 -0.00438 -0.00506 2.10404 A43 1.90095 0.00030 0.00000 0.00279 0.00273 1.90368 A44 2.35418 0.00002 0.00000 0.00120 0.00119 2.35537 A45 2.02797 -0.00031 0.00000 -0.00383 -0.00384 2.02414 A46 1.90024 0.00029 0.00000 0.00401 0.00362 1.90386 A47 2.35529 0.00013 0.00000 -0.00338 -0.00324 2.35205 A48 2.02752 -0.00041 0.00000 -0.00039 -0.00025 2.02727 A49 1.88440 0.00037 0.00000 -0.00024 -0.00071 1.88369 D1 -1.15391 -0.00023 0.00000 0.00736 0.00741 -1.14649 D2 -2.93483 -0.00025 0.00000 -0.00040 -0.00036 -2.93519 D3 0.57869 0.00023 0.00000 -0.01311 -0.01305 0.56564 D4 1.02777 -0.00055 0.00000 -0.00925 -0.00921 1.01856 D5 -0.75315 -0.00058 0.00000 -0.01702 -0.01699 -0.77013 D6 2.76037 -0.00010 0.00000 -0.02972 -0.02968 2.73069 D7 3.04062 -0.00050 0.00000 -0.00851 -0.00851 3.03211 D8 1.25970 -0.00052 0.00000 -0.01628 -0.01628 1.24341 D9 -1.50997 -0.00005 0.00000 -0.02898 -0.02897 -1.53894 D10 -0.00660 0.00003 0.00000 0.02280 0.02284 0.01624 D11 2.17841 -0.00053 0.00000 -0.00032 -0.00026 2.17814 D12 -2.07266 -0.00068 0.00000 -0.00051 -0.00054 -2.07320 D13 -2.18934 0.00052 0.00000 0.03858 0.03859 -2.15074 D14 -0.00432 -0.00005 0.00000 0.01545 0.01548 0.01116 D15 2.02780 -0.00019 0.00000 0.01527 0.01521 2.04301 D16 2.06134 0.00067 0.00000 0.03990 0.03995 2.10129 D17 -2.03683 0.00010 0.00000 0.01678 0.01685 -2.01999 D18 -0.00471 -0.00004 0.00000 0.01659 0.01657 0.01186 D19 -2.98720 0.00039 0.00000 0.00122 0.00140 -2.98581 D20 1.07319 -0.00001 0.00000 -0.00884 -0.00870 1.06449 D21 -0.87691 0.00050 0.00000 0.00217 0.00221 -0.87470 D22 -0.92927 0.00025 0.00000 0.00198 0.00208 -0.92719 D23 3.13113 -0.00015 0.00000 -0.00808 -0.00802 3.12311 D24 1.18103 0.00037 0.00000 0.00293 0.00289 1.18392 D25 1.19133 0.00047 0.00000 -0.00228 -0.00220 1.18912 D26 -1.03146 0.00007 0.00000 -0.01233 -0.01231 -1.04376 D27 -2.98156 0.00058 0.00000 -0.00133 -0.00139 -2.98295 D28 -0.60482 -0.00023 0.00000 0.00860 0.00857 -0.59625 D29 2.64063 0.00088 0.00000 0.06546 0.06544 2.70607 D30 1.19308 0.00022 0.00000 -0.00967 -0.00966 1.18342 D31 -1.84465 0.00132 0.00000 0.04720 0.04721 -1.79744 D32 2.92660 0.00035 0.00000 -0.00561 -0.00557 2.92103 D33 -0.11114 0.00145 0.00000 0.05125 0.05130 -0.05983 D34 1.15040 0.00024 0.00000 0.00757 0.00753 1.15793 D35 -1.03276 0.00055 0.00000 0.03020 0.03015 -1.00261 D36 -3.04488 0.00049 0.00000 0.02616 0.02622 -3.01866 D37 2.91737 0.00039 0.00000 0.06211 0.06195 2.97932 D38 0.73421 0.00070 0.00000 0.08474 0.08457 0.81878 D39 -1.27791 0.00064 0.00000 0.08071 0.08064 -1.19727 D40 -0.56543 -0.00033 0.00000 -0.02671 -0.02666 -0.59209 D41 -2.74859 -0.00001 0.00000 -0.00408 -0.00405 -2.75264 D42 1.52247 -0.00007 0.00000 -0.00811 -0.00797 1.51450 D43 -1.07073 0.00009 0.00000 -0.00999 -0.01003 -1.08076 D44 2.99179 -0.00034 0.00000 -0.02187 -0.02198 2.96980 D45 0.87778 -0.00048 0.00000 -0.01276 -0.01286 0.86492 D46 -3.12767 0.00018 0.00000 -0.01283 -0.01278 -3.14045 D47 0.93484 -0.00025 0.00000 -0.02471 -0.02473 0.91011 D48 -1.17916 -0.00039 0.00000 -0.01560 -0.01561 -1.19477 D49 1.03493 -0.00004 0.00000 -0.00886 -0.00884 1.02609 D50 -1.18574 -0.00047 0.00000 -0.02074 -0.02080 -1.20653 D51 2.98345 -0.00061 0.00000 -0.01163 -0.01167 2.97177 D52 -2.64982 -0.00082 0.00000 -0.04035 -0.04044 -2.69027 D53 0.59092 0.00033 0.00000 0.02236 0.02228 0.61320 D54 1.85110 -0.00135 0.00000 -0.07356 -0.07364 1.77746 D55 -1.19134 -0.00019 0.00000 -0.01086 -0.01093 -1.20227 D56 0.13419 -0.00164 0.00000 -0.13311 -0.13288 0.00131 D57 -2.90826 -0.00048 0.00000 -0.07040 -0.07016 -2.97842 D58 -0.00153 0.00000 0.00000 0.01053 0.01047 0.00894 D59 1.78077 0.00003 0.00000 0.04336 0.04329 1.82406 D60 -1.86180 0.00005 0.00000 0.01027 0.01026 -1.85154 D61 -1.81486 0.00022 0.00000 0.03907 0.03938 -1.77548 D62 -0.03256 0.00025 0.00000 0.07190 0.07220 0.03964 D63 2.60805 0.00026 0.00000 0.03882 0.03917 2.64722 D64 1.86795 -0.00024 0.00000 -0.01433 -0.01433 1.85362 D65 -2.63293 -0.00021 0.00000 0.01850 0.01849 -2.61444 D66 0.00768 -0.00019 0.00000 -0.01459 -0.01454 -0.00686 D67 1.98158 -0.00102 0.00000 -0.04191 -0.04185 1.93973 D68 -1.17517 -0.00013 0.00000 -0.02844 -0.02847 -1.20364 D69 -2.61263 -0.00096 0.00000 -0.07132 -0.07107 -2.68370 D70 0.51380 -0.00008 0.00000 -0.05784 -0.05769 0.45611 D71 0.01886 -0.00037 0.00000 -0.01563 -0.01557 0.00329 D72 -3.13788 0.00051 0.00000 -0.00215 -0.00219 -3.14008 D73 -1.98036 0.00097 0.00000 0.02638 0.02652 -1.95383 D74 1.18011 -0.00005 0.00000 0.00948 0.00953 1.18964 D75 -0.03181 0.00070 0.00000 0.04013 0.04014 0.00833 D76 3.12866 -0.00032 0.00000 0.02322 0.02314 -3.13139 D77 2.63761 0.00084 0.00000 0.01370 0.01391 2.65152 D78 -0.48511 -0.00018 0.00000 -0.00320 -0.00309 -0.48820 D79 0.00759 -0.00009 0.00000 -0.01482 -0.01488 -0.00729 D80 3.04521 -0.00113 0.00000 -0.07144 -0.07134 2.97387 D81 -3.03483 0.00102 0.00000 0.04777 0.04765 -2.98718 D82 0.00279 -0.00002 0.00000 -0.00885 -0.00882 -0.00603 D83 -0.03880 0.00080 0.00000 0.04076 0.04075 0.00195 D84 3.11476 0.00010 0.00000 0.03008 0.03018 -3.13824 D85 0.04357 -0.00091 0.00000 -0.04980 -0.04981 -0.00625 D86 -3.11291 -0.00010 0.00000 -0.03652 -0.03642 3.13386 Item Value Threshold Converged? Maximum Force 0.003311 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.074988 0.001800 NO RMS Displacement 0.020440 0.001200 NO Predicted change in Energy=-8.405904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002140 -0.761416 1.457669 2 6 0 1.415303 -1.362227 0.160200 3 6 0 1.382450 1.347818 0.131903 4 6 0 0.994976 0.760696 1.447478 5 1 0 -0.007396 -1.149896 1.762894 6 1 0 1.730111 -1.122143 2.237962 7 1 0 -0.015297 1.142311 1.758989 8 1 0 1.728153 1.138266 2.213650 9 6 0 -0.271476 -0.698411 -1.085547 10 1 0 0.086650 -1.335761 -1.896051 11 6 0 -0.261690 0.711427 -1.068603 12 1 0 0.076440 1.355968 -1.885376 13 1 0 1.236339 2.436928 0.034748 14 1 0 1.244421 -2.445185 0.051252 15 6 0 2.331093 0.692190 -0.657384 16 1 0 2.941601 1.250614 -1.380585 17 6 0 2.343612 -0.705337 -0.645107 18 1 0 2.960208 -1.264910 -1.362668 19 6 0 -1.399019 -1.136891 -0.219729 20 6 0 -1.392756 1.141796 -0.197330 21 8 0 -2.050897 0.000953 0.299485 22 8 0 -1.857487 -2.216439 0.118300 23 8 0 -1.844291 2.219527 0.155058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488323 0.000000 3 C 2.520151 2.710391 0.000000 4 C 1.522163 2.518047 1.491840 0.000000 5 H 1.123940 2.153552 3.290954 2.180504 0.000000 6 H 1.126465 2.115145 3.264515 2.170339 1.801496 7 H 2.179483 3.297795 2.154841 1.123975 2.292224 8 H 2.169653 3.250692 2.120636 1.125668 2.907060 9 C 2.844998 2.199491 2.899087 3.185767 2.896065 10 H 3.523554 2.448303 3.604621 4.049615 3.664870 11 C 3.185684 2.936376 2.132932 2.812881 3.398023 12 H 4.064011 3.655888 2.403152 3.507987 4.426766 13 H 3.508413 3.805436 1.103154 2.205406 4.171172 14 H 2.207213 1.101757 3.796370 3.505616 2.484861 15 C 2.890076 2.393270 1.397406 2.494063 3.836607 16 H 3.983147 3.395665 2.174401 3.468042 4.933608 17 C 2.494867 1.393478 2.396459 2.889115 3.394605 18 H 3.470135 2.171481 3.398441 3.982730 4.311501 19 C 2.953000 2.848777 3.746197 3.480176 2.422308 20 C 3.478040 3.779306 2.802250 2.924362 3.318667 21 O 3.353152 3.727224 3.691883 3.342520 2.764401 22 O 3.476847 3.382690 4.816773 4.332043 2.695374 23 O 4.322613 4.842927 3.342495 3.443831 4.160809 6 7 8 9 10 6 H 0.000000 7 H 2.898899 0.000000 8 H 2.260541 1.801764 0.000000 9 C 3.902769 3.397833 4.272774 0.000000 10 H 4.453837 4.417075 5.070009 1.091507 0.000000 11 C 4.273478 2.870826 3.861975 1.409974 2.235395 12 H 5.087001 3.651775 4.424655 2.231870 2.691770 13 H 4.214849 2.493117 2.583799 3.654986 4.391237 14 H 2.601545 4.168139 4.213204 2.577105 2.522547 15 C 3.469296 3.398090 2.967383 2.981687 3.268701 16 H 4.493503 4.314151 3.795209 3.769563 3.886617 17 C 2.976944 3.841605 3.456899 2.651928 2.656346 18 H 3.807631 4.938935 4.481436 3.292642 2.923500 19 C 3.978934 3.320357 4.569123 1.487703 2.248737 20 C 4.561618 2.392609 3.943718 2.330785 3.348520 21 O 4.394890 2.752547 4.386198 2.360882 3.343096 22 O 4.308284 4.167340 5.338666 2.503815 2.934770 23 O 5.318045 2.660490 4.262545 3.539380 4.536040 11 12 13 14 15 11 C 0.000000 12 H 1.094021 0.000000 13 H 2.537485 2.490124 0.000000 14 H 3.672416 4.423061 4.882147 0.000000 15 C 2.625260 2.651797 2.172935 3.395017 0.000000 16 H 3.263300 2.911196 2.513649 4.311555 1.098898 17 C 2.995691 3.305649 3.400307 2.172604 1.397636 18 H 3.791174 3.931710 4.316028 2.517170 2.173350 19 C 2.330319 3.341512 4.447702 2.961897 4.177417 20 C 1.491189 2.248089 2.939961 4.459027 3.779000 21 O 2.361715 3.336951 4.099998 4.111487 4.538198 22 O 3.539450 4.529556 5.588611 3.111053 5.158102 23 O 2.505262 2.932288 3.090634 5.595574 4.519586 16 17 18 19 20 16 H 0.000000 17 C 2.173537 0.000000 18 H 2.515656 1.099184 0.000000 19 C 5.088099 3.791369 4.508387 0.000000 20 C 4.494283 4.191998 5.108672 2.278805 0.000000 21 O 5.413809 4.550034 5.429210 1.410396 1.407657 22 O 6.107239 4.529399 5.129216 1.220606 3.404899 23 O 5.118765 5.170457 6.126010 3.406505 1.220478 21 22 23 21 O 0.000000 22 O 2.233173 0.000000 23 O 2.232850 4.436138 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 0.967558 -0.747498 1.445951 2 6 0 1.393620 -1.351659 0.154222 3 6 0 1.342260 1.357925 0.112552 4 6 0 0.949960 0.774461 1.428325 5 1 0 -0.041314 -1.141496 1.746258 6 1 0 1.692708 -1.099415 2.232865 7 1 0 -0.065005 1.150556 1.731176 8 1 0 1.675318 1.160784 2.197572 9 6 0 -0.289237 -0.705548 -1.106052 10 1 0 0.078749 -1.344289 -1.911026 11 6 0 -0.289295 0.704389 -1.095885 12 1 0 0.049894 1.347325 -1.913483 13 1 0 1.189298 2.445517 0.009133 14 1 0 1.230955 -2.436286 0.049383 15 6 0 2.300719 0.705104 -0.667143 16 1 0 2.912236 1.264265 -1.388922 17 6 0 2.322798 -0.692227 -0.648000 18 1 0 2.948078 -1.250954 -1.358672 19 6 0 -1.419557 -1.147669 -0.245722 20 6 0 -1.429169 1.131088 -0.234340 21 8 0 -2.082766 -0.011889 0.263566 22 8 0 -1.872840 -2.228732 0.094450 23 8 0 -1.890502 2.207345 0.109768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216865 0.8815106 0.6755832 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 470.6443133697 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001139 0.001812 -0.004744 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) = -0.502719355908E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.000413793 0.000054095 0.000383417 2 6 -0.003356818 0.000487769 -0.002235335 3 6 0.000729595 -0.000204215 0.000959133 4 6 -0.000056866 -0.000101723 -0.000649350 5 1 -0.000038551 -0.000007861 0.000005367 6 1 -0.000218408 0.000029662 0.000165075 7 1 0.000256401 0.000040991 0.000451050 8 1 0.000017439 0.000131773 0.000040228 9 6 0.000972639 -0.002096039 0.002963556 10 1 0.000310587 -0.000155501 0.000079176 11 6 -0.000010940 0.002388223 -0.000412821 12 1 -0.000284259 -0.000189727 0.000038737 13 1 -0.000413881 -0.000409328 -0.000287670 14 1 0.000516729 -0.000247821 0.000358797 15 6 0.000231566 -0.002264472 0.000693605 16 1 0.000012905 -0.000092692 -0.000387429 17 6 0.000102848 0.002694367 -0.000238652 18 1 -0.000020451 0.000157311 -0.000326239 19 6 0.000563334 -0.000211873 -0.000939492 20 6 0.000121669 0.000191410 -0.000915899 21 8 0.000173226 -0.000408453 0.000525086 22 8 0.000039522 -0.000062277 -0.000092035 23 8 -0.000062078 0.000276381 -0.000178305 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356818 RMS 0.000902933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511058 RMS 0.000377559 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 --- -0.05478 0.00175 0.00413 0.00612 0.00881 Eigenvalues --- 0.01228 0.01285 0.01337 0.01907 0.02165 Eigenvalues --- 0.02345 0.02494 0.02783 0.03227 0.03514 Eigenvalues --- 0.03676 0.03724 0.04135 0.04175 0.04353 Eigenvalues --- 0.04540 0.04683 0.04938 0.05188 0.06440 Eigenvalues --- 0.06699 0.07288 0.07806 0.08144 0.08202 Eigenvalues --- 0.08987 0.09819 0.10263 0.10419 0.12415 Eigenvalues --- 0.13798 0.15152 0.16784 0.18115 0.29319 Eigenvalues --- 0.31101 0.32284 0.32364 0.33407 0.36153 Eigenvalues --- 0.36271 0.38401 0.39253 0.39690 0.40873 Eigenvalues --- 0.41553 0.42237 0.42828 0.43250 0.44075 Eigenvalues --- 0.45937 0.49720 0.53162 0.55048 0.68410 Eigenvalues --- 0.76546 1.19466 1.20713 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D29 1 0.56343 0.54834 -0.14698 0.13836 0.12918 D52 D77 D28 D53 D40 1 -0.12743 0.12485 0.12481 -0.12277 0.11932 RFO step: Lambda0=5.564469853D-05 Lambda=-4.69497621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499725 RMS(Int)= 0.00017804 Iteration 2 RMS(Cart)= 0.00018950 RMS(Int)= 0.00009801 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81252 0.00036 0.00000 0.00420 0.00421 2.81673 R2 2.87647 -0.00006 0.00000 -0.00051 -0.00052 2.87595 R3 2.12394 0.00004 0.00000 0.00055 0.00055 2.12448 R4 2.12871 -0.00004 0.00000 -0.00126 -0.00126 2.12744 R5 4.15643 -0.00251 0.00000 -0.08169 -0.08169 4.07475 R6 2.08202 0.00013 0.00000 0.00239 0.00239 2.08441 R7 2.63329 0.00066 0.00000 0.00395 0.00397 2.63726 R8 2.81917 -0.00016 0.00000 -0.00522 -0.00524 2.81393 R9 4.03066 0.00011 0.00000 0.09976 0.09971 4.13037 R10 2.08466 -0.00032 0.00000 -0.00147 -0.00147 2.08319 R11 2.64072 -0.00002 0.00000 -0.00676 -0.00670 2.63402 R12 2.12401 -0.00009 0.00000 0.00006 0.00006 2.12407 R13 2.12720 0.00008 0.00000 0.00141 0.00141 2.12861 R14 2.06265 0.00013 0.00000 0.00309 0.00309 2.06574 R15 2.66446 0.00138 0.00000 0.00029 0.00026 2.66472 R16 2.81135 -0.00105 0.00000 0.00337 0.00333 2.81469 R17 2.06740 -0.00023 0.00000 -0.00348 -0.00348 2.06392 R18 2.81794 -0.00061 0.00000 -0.00537 -0.00531 2.81262 R19 2.07662 0.00022 0.00000 0.00099 0.00099 2.07761 R20 2.64115 -0.00232 0.00000 -0.00035 -0.00026 2.64089 R21 2.07716 0.00012 0.00000 0.00023 0.00023 2.07739 R22 2.66526 0.00029 0.00000 -0.00312 -0.00318 2.66208 R23 2.30661 0.00001 0.00000 0.00010 0.00010 2.30672 R24 2.66009 0.00069 0.00000 0.00461 0.00461 2.66469 R25 2.30637 0.00022 0.00000 0.00046 0.00046 2.30682 A1 1.98137 -0.00026 0.00000 -0.00104 -0.00091 1.98046 A2 1.92470 0.00003 0.00000 -0.00263 -0.00267 1.92203 A3 1.87046 0.00025 0.00000 0.00529 0.00524 1.87569 A4 1.92114 0.00017 0.00000 -0.00223 -0.00229 1.91885 A5 1.90487 -0.00008 0.00000 0.00164 0.00161 1.90648 A6 1.85633 -0.00010 0.00000 -0.00074 -0.00071 1.85561 A7 1.73050 0.00068 0.00000 0.01583 0.01594 1.74644 A8 2.02633 0.00000 0.00000 -0.00716 -0.00759 2.01875 A9 2.09259 -0.00027 0.00000 -0.00279 -0.00310 2.08949 A10 1.69280 -0.00011 0.00000 0.01695 0.01700 1.70981 A11 1.61211 -0.00023 0.00000 0.01004 0.01003 1.62214 A12 2.10544 0.00015 0.00000 -0.00556 -0.00587 2.09957 A13 1.75047 0.00046 0.00000 -0.01197 -0.01187 1.73860 A14 2.01729 -0.00002 0.00000 0.00637 0.00601 2.02330 A15 2.08261 0.00005 0.00000 0.00905 0.00869 2.09131 A16 1.71419 -0.00020 0.00000 -0.01213 -0.01208 1.70211 A17 1.63624 -0.00040 0.00000 -0.02080 -0.02072 1.61552 A18 2.09829 0.00004 0.00000 0.00416 0.00370 2.10199 A19 1.98038 -0.00008 0.00000 0.00056 0.00066 1.98104 A20 1.91972 -0.00008 0.00000 -0.00013 -0.00017 1.91955 A21 1.90475 0.00015 0.00000 0.00189 0.00186 1.90661 A22 1.92222 0.00029 0.00000 0.00352 0.00347 1.92570 A23 1.87449 -0.00012 0.00000 -0.00280 -0.00281 1.87167 A24 1.85763 -0.00016 0.00000 -0.00338 -0.00336 1.85427 A25 1.56352 -0.00036 0.00000 0.00070 0.00075 1.56427 A26 1.86465 0.00029 0.00000 0.01563 0.01558 1.88023 A27 1.73418 0.00016 0.00000 0.00018 0.00017 1.73435 A28 2.20248 -0.00009 0.00000 -0.00349 -0.00361 2.19888 A29 2.10450 -0.00010 0.00000 -0.00319 -0.00323 2.10127 A30 1.86813 0.00016 0.00000 -0.00151 -0.00150 1.86663 A31 1.88646 -0.00068 0.00000 -0.01723 -0.01731 1.86915 A32 1.57698 0.00031 0.00000 -0.01377 -0.01361 1.56337 A33 1.74133 0.00049 0.00000 -0.00555 -0.00549 1.73584 A34 2.19231 0.00008 0.00000 0.01106 0.01070 2.20300 A35 1.86538 -0.00007 0.00000 0.00198 0.00183 1.86721 A36 2.09510 -0.00007 0.00000 0.00710 0.00682 2.10192 A37 2.10650 0.00010 0.00000 0.00107 0.00095 2.10746 A38 2.06038 0.00023 0.00000 -0.00014 -0.00001 2.06037 A39 2.10474 -0.00035 0.00000 -0.00314 -0.00325 2.10149 A40 2.06063 0.00027 0.00000 -0.00015 -0.00007 2.06056 A41 2.10713 0.00008 0.00000 0.00025 0.00014 2.10727 A42 2.10404 -0.00033 0.00000 -0.00244 -0.00254 2.10150 A43 1.90368 -0.00008 0.00000 0.00010 0.00000 1.90368 A44 2.35537 -0.00008 0.00000 -0.00269 -0.00264 2.35273 A45 2.02414 0.00016 0.00000 0.00259 0.00264 2.02677 A46 1.90386 -0.00025 0.00000 -0.00032 -0.00028 1.90359 A47 2.35205 -0.00009 0.00000 0.00264 0.00262 2.35467 A48 2.02727 0.00033 0.00000 -0.00233 -0.00235 2.02492 A49 1.88369 0.00023 0.00000 -0.00024 -0.00036 1.88333 D1 -1.14649 -0.00008 0.00000 -0.01332 -0.01333 -1.15982 D2 -2.93519 -0.00032 0.00000 -0.03930 -0.03925 -2.97443 D3 0.56564 -0.00001 0.00000 0.00738 0.00737 0.57301 D4 1.01856 -0.00003 0.00000 -0.01908 -0.01907 0.99949 D5 -0.77013 -0.00026 0.00000 -0.04506 -0.04499 -0.81513 D6 2.73069 0.00004 0.00000 0.00163 0.00162 2.73232 D7 3.03211 0.00001 0.00000 -0.01838 -0.01840 3.01371 D8 1.24341 -0.00023 0.00000 -0.04436 -0.04432 1.19910 D9 -1.53894 0.00008 0.00000 0.00233 0.00230 -1.53664 D10 0.01624 -0.00015 0.00000 -0.01389 -0.01385 0.00239 D11 2.17814 0.00011 0.00000 -0.00896 -0.00893 2.16921 D12 -2.07320 -0.00005 0.00000 -0.01202 -0.01201 -2.08521 D13 -2.15074 -0.00013 0.00000 -0.00793 -0.00791 -2.15866 D14 0.01116 0.00013 0.00000 -0.00299 -0.00300 0.00817 D15 2.04301 -0.00003 0.00000 -0.00605 -0.00607 2.03693 D16 2.10129 -0.00006 0.00000 -0.00671 -0.00668 2.09461 D17 -2.01999 0.00020 0.00000 -0.00178 -0.00176 -2.02175 D18 0.01186 0.00005 0.00000 -0.00484 -0.00484 0.00702 D19 -2.98581 -0.00012 0.00000 0.00436 0.00438 -2.98142 D20 1.06449 0.00005 0.00000 0.00428 0.00432 1.06881 D21 -0.87470 -0.00027 0.00000 0.00126 0.00125 -0.87345 D22 -0.92719 0.00001 0.00000 0.00467 0.00472 -0.92247 D23 3.12311 0.00018 0.00000 0.00460 0.00466 3.12777 D24 1.18392 -0.00014 0.00000 0.00157 0.00159 1.18551 D25 1.18912 0.00011 0.00000 0.00281 0.00284 1.19197 D26 -1.04376 0.00028 0.00000 0.00273 0.00278 -1.04098 D27 -2.98295 -0.00004 0.00000 -0.00030 -0.00029 -2.98324 D28 -0.59625 -0.00006 0.00000 -0.00563 -0.00563 -0.60188 D29 2.70607 -0.00010 0.00000 0.01101 0.01100 2.71707 D30 1.18342 0.00055 0.00000 0.01834 0.01840 1.20182 D31 -1.79744 0.00051 0.00000 0.03497 0.03503 -1.76241 D32 2.92103 0.00030 0.00000 0.04349 0.04348 2.96451 D33 -0.05983 0.00025 0.00000 0.06013 0.06011 0.00028 D34 1.15793 -0.00014 0.00000 -0.01342 -0.01344 1.14449 D35 -1.00261 -0.00019 0.00000 -0.01636 -0.01638 -1.01899 D36 -3.01866 -0.00009 0.00000 -0.01264 -0.01263 -3.03129 D37 2.97932 -0.00013 0.00000 -0.03189 -0.03194 2.94738 D38 0.81878 -0.00018 0.00000 -0.03483 -0.03489 0.78389 D39 -1.19727 -0.00008 0.00000 -0.03110 -0.03114 -1.22841 D40 -0.59209 0.00004 0.00000 0.01581 0.01586 -0.57623 D41 -2.75264 -0.00001 0.00000 0.01286 0.01291 -2.73972 D42 1.51450 0.00010 0.00000 0.01659 0.01666 1.53116 D43 -1.08076 0.00007 0.00000 0.00557 0.00551 -1.07525 D44 2.96980 0.00003 0.00000 0.00386 0.00372 2.97352 D45 0.86492 -0.00002 0.00000 0.00003 -0.00001 0.86491 D46 -3.14045 0.00002 0.00000 0.00544 0.00548 -3.13496 D47 0.91011 -0.00002 0.00000 0.00373 0.00369 0.91380 D48 -1.19477 -0.00006 0.00000 -0.00011 -0.00004 -1.19480 D49 1.02609 0.00010 0.00000 0.00751 0.00754 1.03363 D50 -1.20653 0.00006 0.00000 0.00580 0.00575 -1.20078 D51 2.97177 0.00002 0.00000 0.00197 0.00202 2.97380 D52 -2.69027 -0.00001 0.00000 -0.03012 -0.03017 -2.72043 D53 0.61320 0.00016 0.00000 -0.01451 -0.01456 0.59864 D54 1.77746 -0.00032 0.00000 -0.00566 -0.00563 1.77183 D55 -1.20227 -0.00015 0.00000 0.00994 0.00998 -1.19229 D56 0.00131 0.00016 0.00000 0.02045 0.02046 0.02177 D57 -2.97842 0.00033 0.00000 0.03605 0.03607 -2.94235 D58 0.00894 -0.00010 0.00000 -0.00423 -0.00417 0.00477 D59 1.82406 -0.00020 0.00000 -0.03101 -0.03115 1.79292 D60 -1.85154 -0.00034 0.00000 0.00832 0.00834 -1.84321 D61 -1.77548 0.00019 0.00000 -0.01625 -0.01615 -1.79162 D62 0.03964 0.00008 0.00000 -0.04303 -0.04312 -0.00348 D63 2.64722 -0.00006 0.00000 -0.00370 -0.00364 2.64358 D64 1.85362 0.00027 0.00000 0.00168 0.00173 1.85536 D65 -2.61444 0.00017 0.00000 -0.02511 -0.02525 -2.63969 D66 -0.00686 0.00002 0.00000 0.01422 0.01424 0.00737 D67 1.93973 0.00031 0.00000 -0.00704 -0.00711 1.93262 D68 -1.20364 0.00029 0.00000 -0.00772 -0.00776 -1.21140 D69 -2.68370 -0.00004 0.00000 -0.00680 -0.00682 -2.69052 D70 0.45611 -0.00007 0.00000 -0.00748 -0.00748 0.44864 D71 0.00329 -0.00012 0.00000 -0.02365 -0.02366 -0.02037 D72 -3.14008 -0.00015 0.00000 -0.02433 -0.02431 3.11880 D73 -1.95383 0.00065 0.00000 0.01998 0.02002 -1.93382 D74 1.18964 0.00049 0.00000 0.02198 0.02204 1.21167 D75 0.00833 0.00008 0.00000 -0.00041 -0.00045 0.00788 D76 -3.13139 -0.00007 0.00000 0.00160 0.00157 -3.12982 D77 2.65152 0.00000 0.00000 0.03787 0.03783 2.68934 D78 -0.48820 -0.00015 0.00000 0.03987 0.03985 -0.44835 D79 -0.00729 -0.00003 0.00000 0.01082 0.01082 0.00353 D80 2.97387 0.00006 0.00000 -0.00553 -0.00550 2.96837 D81 -2.98718 0.00010 0.00000 0.02600 0.02597 -2.96121 D82 -0.00603 0.00018 0.00000 0.00965 0.00965 0.00363 D83 0.00195 0.00017 0.00000 0.02332 0.02331 0.02526 D84 -3.13824 0.00019 0.00000 0.02386 0.02384 -3.11441 D85 -0.00625 -0.00016 0.00000 -0.01441 -0.01440 -0.02065 D86 3.13386 -0.00004 0.00000 -0.01599 -0.01599 3.11787 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.057544 0.001800 NO RMS Displacement 0.015013 0.001200 NO Predicted change in Energy=-2.192023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993306 -0.756494 1.454729 2 6 0 1.391478 -1.350733 0.147028 3 6 0 1.410053 1.358662 0.153358 4 6 0 1.005771 0.765339 1.457908 5 1 0 -0.022186 -1.132256 1.757164 6 1 0 1.714897 -1.134897 2.231602 7 1 0 -0.000468 1.157048 1.770062 8 1 0 1.739246 1.128930 2.231615 9 6 0 -0.261656 -0.706681 -1.078461 10 1 0 0.096898 -1.348931 -1.887110 11 6 0 -0.269819 0.703402 -1.081933 12 1 0 0.082709 1.348868 -1.889373 13 1 0 1.251766 2.444519 0.048007 14 1 0 1.238569 -2.438821 0.050373 15 6 0 2.338985 0.699320 -0.649886 16 1 0 2.940774 1.253584 -1.384307 17 6 0 2.331408 -0.698155 -0.651915 18 1 0 2.929757 -1.256747 -1.385690 19 6 0 -1.391091 -1.145335 -0.212162 20 6 0 -1.396852 1.133775 -0.210244 21 8 0 -2.039366 -0.008704 0.309643 22 8 0 -1.849954 -2.226239 0.121163 23 8 0 -1.861037 2.210422 0.129635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490551 0.000000 3 C 2.518160 2.709466 0.000000 4 C 1.521888 2.518916 1.489069 0.000000 5 H 1.124229 2.153768 3.290620 2.178789 0.000000 6 H 1.125795 2.120527 3.260348 2.170798 1.800710 7 H 2.179144 3.295561 2.154983 1.124008 2.289444 8 H 2.171360 3.258094 2.116672 1.126414 2.905291 9 C 2.827448 2.156265 2.928759 3.194742 2.877365 10 H 3.510330 2.411153 3.635787 4.060213 3.652651 11 C 3.187700 2.913713 2.185698 2.842842 3.389902 12 H 4.055213 3.625969 2.436121 3.520914 4.411826 13 H 3.506017 3.799114 1.102379 2.206349 4.163832 14 H 2.205128 1.103022 3.802748 3.507419 2.491937 15 C 2.891306 2.394903 1.393861 2.494917 3.837147 16 H 3.986624 3.395258 2.172226 3.472867 4.933581 17 C 2.496371 1.395578 2.393295 2.889720 3.395808 18 H 3.473913 2.173559 3.393897 3.984546 4.313583 19 C 2.935144 2.813164 3.774918 3.490666 2.398398 20 C 3.472478 3.751694 2.839277 2.948062 3.300802 21 O 3.326787 3.687570 3.713840 3.345222 2.725197 22 O 3.467373 3.357687 4.845637 4.346446 2.685895 23 O 4.325013 4.822964 3.380249 3.474357 4.147737 6 7 8 9 10 6 H 0.000000 7 H 2.899743 0.000000 8 H 2.263958 1.800119 0.000000 9 C 3.879001 3.414058 4.281318 0.000000 10 H 4.430296 4.434447 5.079469 1.093142 0.000000 11 C 4.277611 2.900383 3.898335 1.410111 2.234919 12 H 5.080902 3.665403 4.446913 2.236392 2.697838 13 H 4.218389 2.488201 2.595488 3.672797 4.412331 14 H 2.585510 4.174065 4.211572 2.554457 2.499022 15 C 3.472292 3.396867 2.974441 2.987282 3.279179 16 H 4.503601 4.313963 3.812362 3.767193 3.887612 17 C 2.980856 3.839974 3.464627 2.627926 2.634815 18 H 3.817792 4.936740 4.493737 3.253010 2.878369 19 C 3.952120 3.341259 4.576389 1.489468 2.249669 20 C 4.559876 2.423229 3.974646 2.330182 3.347685 21 O 4.365401 2.765666 4.389316 2.360987 3.344481 22 O 4.284057 4.193578 5.347291 2.504165 2.931392 23 O 5.328859 2.694868 4.306970 3.539351 4.535390 11 12 13 14 15 11 C 0.000000 12 H 1.092182 0.000000 13 H 2.573611 2.514077 0.000000 14 H 3.664821 4.409673 4.883358 0.000000 15 C 2.644341 2.655000 2.171364 3.398413 0.000000 16 H 3.271397 2.903913 2.514478 4.311574 1.099424 17 C 2.985910 3.283025 3.395868 2.171963 1.397497 18 H 3.764537 3.892121 4.309352 2.513900 2.171778 19 C 2.330575 3.347562 4.465359 2.942301 4.184235 20 C 1.488377 2.248297 2.966466 4.447111 3.786624 21 O 2.361118 3.343931 4.113187 4.088709 4.537836 22 O 3.539359 4.534184 5.607316 3.096639 5.167265 23 O 2.504192 2.932032 3.122660 5.588318 4.531144 16 17 18 19 20 16 H 0.000000 17 C 2.171868 0.000000 18 H 2.510356 1.099305 0.000000 19 C 5.088594 3.774964 4.478761 0.000000 20 C 4.495307 4.177435 5.080926 2.279117 0.000000 21 O 5.409680 4.528090 5.396660 1.408712 1.410094 22 O 6.109557 4.518460 5.104523 1.220662 3.406585 23 O 5.124934 5.162096 6.104849 3.405698 1.220719 21 22 23 21 O 0.000000 22 O 2.233575 0.000000 23 O 2.233546 4.436683 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 0.949793 -0.756640 1.441115 2 6 0 1.349283 -1.359484 0.137762 3 6 0 1.389759 1.349676 0.133067 4 6 0 0.974561 0.765043 1.438111 5 1 0 -0.070119 -1.122934 1.740279 6 1 0 1.664637 -1.137639 2.222941 7 1 0 -0.029930 1.166154 1.743890 8 1 0 1.707311 1.125898 2.213784 9 6 0 -0.292805 -0.707182 -1.098169 10 1 0 0.064335 -1.355649 -1.902471 11 6 0 -0.289537 0.702895 -1.107464 12 1 0 0.071996 1.342144 -1.915867 13 1 0 1.240765 2.436330 0.022515 14 1 0 1.188026 -2.446692 0.044849 15 6 0 2.317090 0.679534 -0.663060 16 1 0 2.926791 1.225875 -1.396892 17 6 0 2.298210 -0.717831 -0.659393 18 1 0 2.895459 -1.284270 -1.388030 19 6 0 -1.429813 -1.133110 -0.235434 20 6 0 -1.417134 1.145959 -0.242892 21 8 0 -2.071311 0.010868 0.278630 22 8 0 -1.898973 -2.208884 0.100146 23 8 0 -1.874180 2.227718 0.090367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198175 0.8815059 0.6760738 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 470.6147552346 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000501 -0.000575 0.006362 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) = -0.503677682653E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000194930 0.000033030 -0.000485171 2 6 0.001992183 -0.000406156 0.000702779 3 6 0.000023992 0.000333173 -0.000676975 4 6 0.000107995 0.000080369 0.000171165 5 1 0.000203998 -0.000073840 0.000320011 6 1 0.000123333 -0.000000227 -0.000071263 7 1 -0.000062094 0.000087557 -0.000166846 8 1 -0.000043805 -0.000145242 -0.000001055 9 6 -0.000708606 0.000155505 -0.000536521 10 1 -0.000473559 0.000232884 -0.000135000 11 6 -0.000220507 -0.000178921 0.001230193 12 1 0.000329499 -0.000099562 0.000200469 13 1 -0.000080436 -0.000160679 0.000038091 14 1 -0.000331569 0.000406468 -0.000219858 15 6 -0.001121377 -0.000597371 -0.000248073 16 1 0.000283743 -0.000030029 0.000190828 17 6 -0.000862751 0.000394649 0.000453433 18 1 0.000274549 -0.000042075 0.000164427 19 6 0.000210348 -0.000372227 -0.000161678 20 6 0.000272072 0.000292460 -0.000261607 21 8 -0.000165325 0.000243402 -0.000269958 22 8 0.000156860 0.000158202 -0.000125920 23 8 0.000286389 -0.000311370 -0.000111472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992183 RMS 0.000431197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042481 RMS 0.000199447 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05524 0.00177 0.00412 0.00827 0.00862 Eigenvalues --- 0.01235 0.01286 0.01383 0.01913 0.02170 Eigenvalues --- 0.02388 0.02496 0.02783 0.03268 0.03572 Eigenvalues --- 0.03679 0.03758 0.04142 0.04179 0.04357 Eigenvalues --- 0.04542 0.04696 0.04947 0.05238 0.06455 Eigenvalues --- 0.06833 0.07300 0.07807 0.08155 0.08212 Eigenvalues --- 0.08985 0.09722 0.10238 0.10404 0.12416 Eigenvalues --- 0.13798 0.15150 0.16786 0.18114 0.29316 Eigenvalues --- 0.31112 0.32285 0.32364 0.33408 0.36154 Eigenvalues --- 0.36272 0.38401 0.39211 0.39675 0.40873 Eigenvalues --- 0.41565 0.42236 0.42838 0.43245 0.44086 Eigenvalues --- 0.45941 0.49709 0.53165 0.55099 0.68413 Eigenvalues --- 0.76603 1.19465 1.20735 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D52 1 -0.55824 -0.55138 0.14972 -0.13760 0.13284 D29 D77 D53 D28 D40 1 -0.13204 -0.12970 0.12402 -0.12326 -0.12028 RFO step: Lambda0=1.970623630D-06 Lambda=-1.09038521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00717099 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00003300 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81673 -0.00016 0.00000 -0.00152 -0.00151 2.81522 R2 2.87595 0.00006 0.00000 0.00023 0.00024 2.87620 R3 2.12448 -0.00007 0.00000 -0.00049 -0.00049 2.12400 R4 2.12744 0.00003 0.00000 0.00077 0.00077 2.12821 R5 4.07475 0.00104 0.00000 0.02855 0.02855 4.10330 R6 2.08441 -0.00034 0.00000 -0.00130 -0.00130 2.08311 R7 2.63726 -0.00088 0.00000 -0.00214 -0.00214 2.63512 R8 2.81393 -0.00005 0.00000 0.00123 0.00123 2.81516 R9 4.13037 -0.00063 0.00000 -0.03005 -0.03005 4.10032 R10 2.08319 -0.00015 0.00000 0.00001 0.00001 2.08320 R11 2.63402 -0.00047 0.00000 0.00110 0.00110 2.63511 R12 2.12407 0.00004 0.00000 -0.00005 -0.00005 2.12401 R13 2.12861 -0.00008 0.00000 -0.00043 -0.00043 2.12818 R14 2.06574 -0.00019 0.00000 -0.00097 -0.00097 2.06477 R15 2.66472 -0.00024 0.00000 -0.00040 -0.00040 2.66433 R16 2.81469 -0.00044 0.00000 -0.00225 -0.00225 2.81243 R17 2.06392 -0.00010 0.00000 0.00092 0.00092 2.06485 R18 2.81262 -0.00070 0.00000 0.00019 0.00020 2.81283 R19 2.07761 0.00001 0.00000 0.00007 0.00007 2.07768 R20 2.64089 -0.00057 0.00000 -0.00082 -0.00082 2.64007 R21 2.07739 0.00006 0.00000 0.00031 0.00031 2.07770 R22 2.66208 0.00021 0.00000 0.00193 0.00192 2.66400 R23 2.30672 -0.00023 0.00000 -0.00022 -0.00022 2.30650 R24 2.66469 -0.00003 0.00000 -0.00085 -0.00085 2.66384 R25 2.30682 -0.00041 0.00000 -0.00031 -0.00031 2.30651 A1 1.98046 -0.00002 0.00000 0.00083 0.00084 1.98130 A2 1.92203 0.00015 0.00000 0.00269 0.00268 1.92471 A3 1.87569 -0.00009 0.00000 -0.00286 -0.00286 1.87283 A4 1.91885 -0.00001 0.00000 0.00133 0.00132 1.92017 A5 1.90648 0.00004 0.00000 -0.00115 -0.00115 1.90533 A6 1.85561 -0.00007 0.00000 -0.00112 -0.00112 1.85450 A7 1.74644 0.00008 0.00000 -0.00386 -0.00386 1.74258 A8 2.01875 0.00005 0.00000 0.00336 0.00332 2.02206 A9 2.08949 -0.00005 0.00000 -0.00021 -0.00024 2.08925 A10 1.70981 -0.00004 0.00000 -0.00694 -0.00693 1.70288 A11 1.62214 -0.00017 0.00000 -0.00464 -0.00463 1.61751 A12 2.09957 0.00006 0.00000 0.00317 0.00311 2.10268 A13 1.73860 0.00021 0.00000 0.00418 0.00418 1.74278 A14 2.02330 0.00003 0.00000 -0.00151 -0.00152 2.02179 A15 2.09131 -0.00017 0.00000 -0.00212 -0.00214 2.08917 A16 1.70211 -0.00007 0.00000 0.00069 0.00069 1.70279 A17 1.61552 -0.00012 0.00000 0.00286 0.00287 1.61839 A18 2.10199 0.00014 0.00000 0.00067 0.00065 2.10264 A19 1.98104 -0.00010 0.00000 0.00008 0.00008 1.98112 A20 1.91955 0.00015 0.00000 0.00086 0.00086 1.92041 A21 1.90661 -0.00010 0.00000 -0.00153 -0.00153 1.90508 A22 1.92570 -0.00008 0.00000 -0.00140 -0.00140 1.92430 A23 1.87167 0.00010 0.00000 0.00125 0.00124 1.87292 A24 1.85427 0.00003 0.00000 0.00079 0.00079 1.85505 A25 1.56427 0.00027 0.00000 -0.00035 -0.00035 1.56391 A26 1.88023 -0.00040 0.00000 -0.00565 -0.00566 1.87458 A27 1.73435 0.00019 0.00000 0.00460 0.00460 1.73896 A28 2.19888 -0.00005 0.00000 -0.00009 -0.00009 2.19879 A29 2.10127 -0.00010 0.00000 -0.00004 -0.00004 2.10123 A30 1.86663 0.00011 0.00000 0.00102 0.00102 1.86765 A31 1.86915 0.00035 0.00000 0.00656 0.00655 1.87570 A32 1.56337 -0.00030 0.00000 -0.00032 -0.00030 1.56307 A33 1.73584 0.00000 0.00000 0.00406 0.00405 1.73989 A34 2.20300 -0.00013 0.00000 -0.00412 -0.00412 2.19888 A35 1.86721 0.00014 0.00000 -0.00014 -0.00017 1.86704 A36 2.10192 -0.00002 0.00000 -0.00068 -0.00070 2.10122 A37 2.10746 0.00000 0.00000 0.00073 0.00072 2.10818 A38 2.06037 0.00020 0.00000 0.00080 0.00081 2.06118 A39 2.10149 -0.00016 0.00000 -0.00041 -0.00042 2.10107 A40 2.06056 0.00018 0.00000 0.00083 0.00084 2.06140 A41 2.10727 -0.00004 0.00000 0.00068 0.00066 2.10793 A42 2.10150 -0.00013 0.00000 -0.00033 -0.00035 2.10115 A43 1.90368 -0.00018 0.00000 -0.00061 -0.00063 1.90305 A44 2.35273 -0.00003 0.00000 0.00100 0.00101 2.35374 A45 2.02677 0.00021 0.00000 -0.00039 -0.00038 2.02639 A46 1.90359 -0.00002 0.00000 -0.00030 -0.00029 1.90329 A47 2.35467 -0.00012 0.00000 -0.00118 -0.00118 2.35349 A48 2.02492 0.00014 0.00000 0.00148 0.00148 2.02640 A49 1.88333 -0.00004 0.00000 0.00026 0.00024 1.88358 D1 -1.15982 0.00009 0.00000 0.00828 0.00827 -1.15155 D2 -2.97443 0.00008 0.00000 0.01733 0.01733 -2.95710 D3 0.57301 -0.00008 0.00000 0.00040 0.00039 0.57340 D4 0.99949 0.00017 0.00000 0.01270 0.01269 1.01218 D5 -0.81513 0.00016 0.00000 0.02175 0.02175 -0.79337 D6 2.73232 0.00000 0.00000 0.00481 0.00481 2.73713 D7 3.01371 0.00012 0.00000 0.01119 0.01118 3.02489 D8 1.19910 0.00010 0.00000 0.02023 0.02024 1.21933 D9 -1.53664 -0.00005 0.00000 0.00330 0.00330 -1.53335 D10 0.00239 0.00006 0.00000 -0.00158 -0.00159 0.00080 D11 2.16921 0.00000 0.00000 -0.00270 -0.00270 2.16651 D12 -2.08521 0.00007 0.00000 -0.00215 -0.00215 -2.08736 D13 -2.15866 -0.00011 0.00000 -0.00673 -0.00674 -2.16540 D14 0.00817 -0.00016 0.00000 -0.00785 -0.00785 0.00032 D15 2.03693 -0.00010 0.00000 -0.00730 -0.00730 2.02963 D16 2.09461 -0.00004 0.00000 -0.00548 -0.00548 2.08913 D17 -2.02175 -0.00010 0.00000 -0.00659 -0.00659 -2.02834 D18 0.00702 -0.00003 0.00000 -0.00604 -0.00604 0.00098 D19 -2.98142 -0.00006 0.00000 -0.00009 -0.00010 -2.98152 D20 1.06881 -0.00003 0.00000 0.00150 0.00149 1.07030 D21 -0.87345 -0.00010 0.00000 0.00022 0.00022 -0.87322 D22 -0.92247 -0.00001 0.00000 0.00054 0.00053 -0.92193 D23 3.12777 0.00003 0.00000 0.00213 0.00212 3.12988 D24 1.18551 -0.00004 0.00000 0.00085 0.00085 1.18636 D25 1.19197 0.00002 0.00000 0.00186 0.00186 1.19382 D26 -1.04098 0.00006 0.00000 0.00346 0.00344 -1.03755 D27 -2.98324 -0.00002 0.00000 0.00218 0.00218 -2.98107 D28 -0.60188 -0.00004 0.00000 0.00241 0.00241 -0.59947 D29 2.71707 -0.00012 0.00000 -0.00504 -0.00503 2.71204 D30 1.20182 -0.00007 0.00000 -0.00490 -0.00490 1.19692 D31 -1.76241 -0.00014 0.00000 -0.01235 -0.01235 -1.77476 D32 2.96451 -0.00020 0.00000 -0.01531 -0.01532 2.94919 D33 0.00028 -0.00027 0.00000 -0.02275 -0.02276 -0.02249 D34 1.14449 0.00004 0.00000 0.00671 0.00671 1.15121 D35 -1.01899 -0.00003 0.00000 0.00660 0.00660 -1.01239 D36 -3.03129 -0.00007 0.00000 0.00570 0.00570 -3.02559 D37 2.94738 0.00008 0.00000 0.00932 0.00932 2.95670 D38 0.78389 0.00001 0.00000 0.00921 0.00921 0.79310 D39 -1.22841 -0.00004 0.00000 0.00831 0.00831 -1.22010 D40 -0.57623 0.00011 0.00000 0.00135 0.00135 -0.57488 D41 -2.73972 0.00004 0.00000 0.00124 0.00124 -2.73848 D42 1.53116 -0.00001 0.00000 0.00034 0.00034 1.53150 D43 -1.07525 -0.00005 0.00000 0.00296 0.00297 -1.07228 D44 2.97352 0.00012 0.00000 0.00599 0.00598 2.97950 D45 0.86491 0.00020 0.00000 0.00637 0.00638 0.87130 D46 -3.13496 -0.00011 0.00000 0.00336 0.00336 -3.13160 D47 0.91380 0.00006 0.00000 0.00638 0.00637 0.92018 D48 -1.19480 0.00014 0.00000 0.00676 0.00677 -1.18803 D49 1.03363 -0.00022 0.00000 0.00207 0.00208 1.03571 D50 -1.20078 -0.00005 0.00000 0.00509 0.00509 -1.19569 D51 2.97380 0.00003 0.00000 0.00547 0.00549 2.97929 D52 -2.72043 0.00016 0.00000 0.00885 0.00885 -2.71158 D53 0.59864 -0.00006 0.00000 0.00173 0.00173 0.60037 D54 1.77183 0.00002 0.00000 0.00263 0.00264 1.77446 D55 -1.19229 -0.00020 0.00000 -0.00449 -0.00448 -1.19677 D56 0.02177 0.00016 0.00000 0.00000 -0.00001 0.02176 D57 -2.94235 -0.00007 0.00000 -0.00713 -0.00713 -2.94948 D58 0.00477 0.00003 0.00000 -0.00369 -0.00369 0.00109 D59 1.79292 -0.00015 0.00000 -0.00071 -0.00072 1.79220 D60 -1.84321 -0.00016 0.00000 -0.01085 -0.01084 -1.85405 D61 -1.79162 0.00002 0.00000 0.00144 0.00144 -1.79018 D62 -0.00348 -0.00016 0.00000 0.00442 0.00441 0.00093 D63 2.64358 -0.00017 0.00000 -0.00571 -0.00571 2.63787 D64 1.85536 0.00013 0.00000 -0.00039 -0.00039 1.85496 D65 -2.63969 -0.00005 0.00000 0.00259 0.00257 -2.63711 D66 0.00737 -0.00007 0.00000 -0.00755 -0.00755 -0.00017 D67 1.93262 -0.00022 0.00000 0.00607 0.00606 1.93868 D68 -1.21140 -0.00027 0.00000 0.00466 0.00466 -1.20675 D69 -2.69052 0.00019 0.00000 0.00843 0.00842 -2.68210 D70 0.44864 0.00014 0.00000 0.00702 0.00701 0.45565 D71 -0.02037 0.00011 0.00000 0.01009 0.01009 -0.01028 D72 3.11880 0.00006 0.00000 0.00868 0.00868 3.12748 D73 -1.93382 -0.00041 0.00000 -0.00598 -0.00598 -1.93980 D74 1.21167 -0.00031 0.00000 -0.00663 -0.00663 1.20504 D75 0.00788 0.00001 0.00000 0.00270 0.00270 0.01057 D76 -3.12982 0.00011 0.00000 0.00205 0.00205 -3.12777 D77 2.68934 -0.00004 0.00000 -0.00791 -0.00792 2.68142 D78 -0.44835 0.00005 0.00000 -0.00856 -0.00857 -0.45692 D79 0.00353 0.00006 0.00000 -0.00379 -0.00379 -0.00026 D80 2.96837 0.00015 0.00000 0.00374 0.00374 2.97211 D81 -2.96121 -0.00018 0.00000 -0.01100 -0.01100 -2.97221 D82 0.00363 -0.00009 0.00000 -0.00348 -0.00348 0.00015 D83 0.02526 -0.00010 0.00000 -0.00837 -0.00837 0.01689 D84 -3.11441 -0.00006 0.00000 -0.00726 -0.00726 -3.12167 D85 -0.02065 0.00006 0.00000 0.00365 0.00365 -0.01700 D86 3.11787 -0.00002 0.00000 0.00415 0.00415 3.12202 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.032215 0.001800 NO RMS Displacement 0.007174 0.001200 NO Predicted change in Energy=-5.390208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001889 -0.760305 1.457395 2 6 0 1.400933 -1.355520 0.151317 3 6 0 1.401152 1.355282 0.149867 4 6 0 1.002585 0.761712 1.456801 5 1 0 -0.007582 -1.144464 1.768361 6 1 0 1.731944 -1.130101 2.231086 7 1 0 -0.006355 1.147294 1.767761 8 1 0 1.733787 1.131175 2.229545 9 6 0 -0.266447 -0.704814 -1.078028 10 1 0 0.089844 -1.346342 -1.887558 11 6 0 -0.266091 0.705088 -1.077149 12 1 0 0.089761 1.347551 -1.886186 13 1 0 1.242205 2.441280 0.046942 14 1 0 1.241503 -2.441469 0.049166 15 6 0 2.333791 0.697981 -0.651761 16 1 0 2.938396 1.253579 -1.382910 17 6 0 2.333515 -0.699081 -0.651088 18 1 0 2.937984 -1.255707 -1.381579 19 6 0 -1.397554 -1.140409 -0.214420 20 6 0 -1.397500 1.139367 -0.212914 21 8 0 -2.048151 -0.000794 0.300682 22 8 0 -1.858401 -2.219583 0.121337 23 8 0 -1.858023 2.218159 0.124542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489751 0.000000 3 C 2.518878 2.710803 0.000000 4 C 1.522017 2.519056 1.489718 0.000000 5 H 1.123971 2.154830 3.294357 2.179682 0.000000 6 H 1.126201 2.117976 3.258532 2.170355 1.800076 7 H 2.179866 3.295062 2.154511 1.123980 2.291759 8 H 2.170158 3.257833 2.118001 1.126185 2.902342 9 C 2.835511 2.171373 2.921063 3.191629 2.891753 10 H 3.516245 2.424057 3.628967 4.057306 3.662785 11 C 3.190465 2.921336 2.169797 2.834370 3.403616 12 H 4.056423 3.630039 2.421842 3.514544 4.424402 13 H 3.506747 3.801550 1.102383 2.205917 4.169270 14 H 2.206091 1.102332 3.801440 3.506977 2.489592 15 C 2.889481 2.394165 1.394442 2.494435 3.838441 16 H 3.984109 3.394856 2.173216 3.471780 4.935576 17 C 2.494529 1.394444 2.394001 2.889375 3.396003 18 H 3.471838 2.173076 3.394767 3.983987 4.314031 19 C 2.949029 2.830471 3.767484 3.488798 2.421459 20 C 3.486511 3.766743 2.830315 2.948048 3.327643 21 O 3.349266 3.708608 3.709364 3.350376 2.761519 22 O 3.477902 3.372056 4.837888 4.342445 2.700759 23 O 4.338991 4.836600 3.371560 3.475519 4.175346 6 7 8 9 10 6 H 0.000000 7 H 2.902221 0.000000 8 H 2.261277 1.800445 0.000000 9 C 3.889045 3.405358 4.279232 0.000000 10 H 4.439199 4.425928 5.078502 1.092631 0.000000 11 C 4.278374 2.890765 3.887838 1.409902 2.234238 12 H 5.078135 3.660693 4.437216 2.234324 2.693893 13 H 4.214866 2.488879 2.592641 3.665991 4.406394 14 H 2.592488 4.170125 4.214283 2.561338 2.505299 15 C 3.466254 3.395917 2.974826 2.985092 3.277460 16 H 4.494266 4.313883 3.809973 3.768192 3.889538 17 C 2.975667 3.838610 3.465192 2.634788 2.642321 18 H 3.810730 4.935777 4.493051 3.265579 2.894155 19 C 3.971696 3.331375 4.575845 1.488276 2.248144 20 C 4.573516 2.420418 3.971226 2.329958 3.345949 21 O 4.392142 2.763938 4.393737 2.360287 3.342143 22 O 4.304485 4.180508 5.345646 2.503462 2.931531 23 O 5.341932 2.697331 4.302752 3.538793 4.533035 11 12 13 14 15 11 C 0.000000 12 H 1.092671 0.000000 13 H 2.559863 2.502270 0.000000 14 H 3.666367 4.407807 4.882749 0.000000 15 C 2.634462 2.642237 2.172289 3.397136 0.000000 16 H 3.265435 2.894277 2.516381 4.310878 1.099462 17 C 2.985158 3.278506 3.397068 2.172270 1.397062 18 H 3.768752 3.891523 4.310923 2.516170 2.171308 19 C 2.330315 3.346169 4.457032 2.954126 4.182569 20 C 1.488485 2.248361 2.954750 4.455941 3.782849 21 O 2.360599 3.342319 4.105429 4.103898 4.538375 22 O 3.539142 4.533203 5.598476 3.108673 5.165688 23 O 2.503536 2.931698 3.109214 5.596863 4.526024 16 17 18 19 20 16 H 0.000000 17 C 2.171251 0.000000 18 H 2.509287 1.099469 0.000000 19 C 5.088911 3.782370 4.491375 0.000000 20 C 4.492431 4.182387 5.089065 2.279776 0.000000 21 O 5.410507 4.537892 5.409839 1.409726 1.409643 22 O 6.110227 4.525563 5.117922 1.220545 3.406860 23 O 5.119420 5.165354 6.110469 3.406891 1.220554 21 22 23 21 O 0.000000 22 O 2.234098 0.000000 23 O 2.234039 4.437743 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 0.968397 -0.759565 1.440228 2 6 0 1.370476 -1.356049 0.135660 3 6 0 1.372356 1.354751 0.132088 4 6 0 0.970025 0.762450 1.438444 5 1 0 -0.042115 -1.142866 1.748866 6 1 0 1.696209 -1.129199 2.216107 7 1 0 -0.039486 1.148890 1.746473 8 1 0 1.699439 1.132074 2.212799 9 6 0 -0.293299 -0.705292 -1.098531 10 1 0 0.064706 -1.347672 -1.906629 11 6 0 -0.292083 0.704610 -1.098757 12 1 0 0.066266 1.346220 -1.907367 13 1 0 1.214341 2.440765 0.027898 14 1 0 1.210649 -2.441980 0.033945 15 6 0 2.306677 0.696253 -0.666594 16 1 0 2.913523 1.250909 -1.396601 17 6 0 2.305545 -0.700808 -0.664827 18 1 0 2.911574 -1.258375 -1.393306 19 6 0 -1.426917 -1.139520 -0.237532 20 6 0 -1.425474 1.140256 -0.237811 21 8 0 -2.078156 0.000895 0.274982 22 8 0 -1.889296 -2.218149 0.097870 23 8 0 -1.886214 2.219594 0.097599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198797 0.8799726 0.6749358 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 470.4832882884 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001477 -0.000767 -0.003050 Ang= -0.40 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) = -0.504182134704E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.000020447 -0.000052429 -0.000002445 2 6 0.000147038 -0.000004428 -0.000074947 3 6 0.000187686 0.000141720 -0.000010475 4 6 0.000001030 -0.000013007 -0.000015120 5 1 -0.000067708 -0.000025259 -0.000112266 6 1 0.000020340 0.000024232 -0.000010677 7 1 -0.000038753 0.000001021 -0.000052086 8 1 -0.000007623 0.000005409 0.000001214 9 6 -0.000031224 -0.000209834 0.000004867 10 1 0.000009415 0.000008728 0.000043620 11 6 -0.000251614 0.000161912 0.000007963 12 1 -0.000043429 -0.000031697 0.000014451 13 1 0.000000336 -0.000077764 -0.000013663 14 1 -0.000016997 0.000068194 -0.000010769 15 6 -0.000143534 -0.000279128 0.000049920 16 1 0.000014502 0.000020231 0.000035384 17 6 -0.000145793 0.000194629 0.000102477 18 1 0.000015031 -0.000006674 0.000025705 19 6 0.000072417 0.000111851 0.000024104 20 6 0.000136524 -0.000029178 0.000039653 21 8 0.000042309 -0.000009331 -0.000045445 22 8 0.000069402 0.000087972 0.000010491 23 8 0.000051090 -0.000087168 -0.000011955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279128 RMS 0.000085157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187815 RMS 0.000051781 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 --- -0.05516 0.00105 0.00408 0.00795 0.00885 Eigenvalues --- 0.01238 0.01288 0.01386 0.01929 0.02170 Eigenvalues --- 0.02449 0.02531 0.02803 0.03279 0.03600 Eigenvalues --- 0.03680 0.03795 0.04142 0.04184 0.04369 Eigenvalues --- 0.04542 0.04697 0.04949 0.05259 0.06518 Eigenvalues --- 0.06848 0.07297 0.07811 0.08168 0.08317 Eigenvalues --- 0.08986 0.09769 0.10285 0.10424 0.12420 Eigenvalues --- 0.13799 0.15155 0.16790 0.18120 0.29318 Eigenvalues --- 0.31115 0.32285 0.32365 0.33409 0.36154 Eigenvalues --- 0.36273 0.38402 0.39227 0.39681 0.40875 Eigenvalues --- 0.41568 0.42237 0.42837 0.43246 0.44091 Eigenvalues --- 0.45942 0.49713 0.53164 0.55110 0.68415 Eigenvalues --- 0.76613 1.19467 1.20745 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D52 1 0.55785 0.55210 -0.14970 0.13694 -0.13128 D29 D77 D53 D28 D40 1 0.13054 0.12896 -0.12422 0.12348 0.12078 RFO step: Lambda0=1.553358014D-08 Lambda=-7.27740294D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577343 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 -0.00012 0.00000 0.00038 0.00038 2.81560 R2 2.87620 -0.00002 0.00000 0.00040 0.00040 2.87660 R3 2.12400 0.00004 0.00000 0.00011 0.00011 2.12410 R4 2.12821 0.00000 0.00000 -0.00009 -0.00009 2.12812 R5 4.10330 -0.00011 0.00000 -0.00306 -0.00306 4.10024 R6 2.08311 -0.00006 0.00000 -0.00018 -0.00018 2.08292 R7 2.63512 -0.00014 0.00000 -0.00035 -0.00035 2.63477 R8 2.81516 -0.00005 0.00000 0.00023 0.00023 2.81539 R9 4.10032 -0.00001 0.00000 0.00141 0.00141 4.10173 R10 2.08320 -0.00008 0.00000 -0.00023 -0.00023 2.08297 R11 2.63511 -0.00008 0.00000 -0.00058 -0.00058 2.63453 R12 2.12401 0.00002 0.00000 0.00025 0.00025 2.12426 R13 2.12818 0.00000 0.00000 -0.00018 -0.00018 2.12800 R14 2.06477 -0.00003 0.00000 -0.00008 -0.00008 2.06469 R15 2.66433 0.00000 0.00000 0.00055 0.00055 2.66488 R16 2.81243 -0.00016 0.00000 0.00007 0.00007 2.81250 R17 2.06485 -0.00004 0.00000 -0.00034 -0.00034 2.06451 R18 2.81283 -0.00019 0.00000 -0.00045 -0.00045 2.81238 R19 2.07768 -0.00001 0.00000 0.00005 0.00005 2.07774 R20 2.64007 -0.00014 0.00000 -0.00071 -0.00070 2.63936 R21 2.07770 -0.00001 0.00000 0.00000 0.00000 2.07770 R22 2.66400 -0.00005 0.00000 -0.00044 -0.00044 2.66355 R23 2.30650 -0.00010 0.00000 -0.00006 -0.00006 2.30643 R24 2.66384 -0.00005 0.00000 -0.00019 -0.00019 2.66365 R25 2.30651 -0.00010 0.00000 -0.00006 -0.00006 2.30645 A1 1.98130 0.00002 0.00000 -0.00024 -0.00025 1.98105 A2 1.92471 -0.00008 0.00000 -0.00066 -0.00065 1.92406 A3 1.87283 0.00001 0.00000 -0.00022 -0.00022 1.87261 A4 1.92017 0.00005 0.00000 0.00028 0.00028 1.92045 A5 1.90533 -0.00004 0.00000 -0.00026 -0.00025 1.90508 A6 1.85450 0.00004 0.00000 0.00119 0.00118 1.85568 A7 1.74258 -0.00012 0.00000 -0.00132 -0.00132 1.74126 A8 2.02206 -0.00002 0.00000 0.00047 0.00047 2.02253 A9 2.08925 0.00000 0.00000 -0.00118 -0.00118 2.08807 A10 1.70288 0.00000 0.00000 -0.00105 -0.00105 1.70183 A11 1.61751 0.00008 0.00000 0.00303 0.00303 1.62054 A12 2.10268 0.00004 0.00000 0.00041 0.00041 2.10309 A13 1.74278 -0.00012 0.00000 -0.00296 -0.00296 1.73982 A14 2.02179 0.00001 0.00000 -0.00003 -0.00003 2.02176 A15 2.08917 -0.00003 0.00000 0.00071 0.00071 2.08987 A16 1.70279 0.00000 0.00000 0.00033 0.00033 1.70313 A17 1.61839 0.00007 0.00000 0.00108 0.00108 1.61947 A18 2.10264 0.00004 0.00000 -0.00009 -0.00009 2.10255 A19 1.98112 -0.00001 0.00000 0.00010 0.00009 1.98121 A20 1.92041 0.00004 0.00000 -0.00015 -0.00015 1.92026 A21 1.90508 -0.00002 0.00000 0.00008 0.00008 1.90516 A22 1.92430 -0.00004 0.00000 -0.00101 -0.00100 1.92330 A23 1.87292 0.00003 0.00000 0.00064 0.00065 1.87356 A24 1.85505 0.00001 0.00000 0.00040 0.00039 1.85545 A25 1.56391 0.00001 0.00000 0.00110 0.00110 1.56502 A26 1.87458 0.00003 0.00000 0.00162 0.00161 1.87618 A27 1.73896 -0.00008 0.00000 -0.00175 -0.00175 1.73721 A28 2.19879 -0.00002 0.00000 -0.00026 -0.00026 2.19853 A29 2.10123 0.00006 0.00000 0.00016 0.00016 2.10139 A30 1.86765 -0.00003 0.00000 -0.00049 -0.00048 1.86717 A31 1.87570 -0.00004 0.00000 -0.00155 -0.00156 1.87414 A32 1.56307 0.00007 0.00000 0.00292 0.00292 1.56599 A33 1.73989 -0.00009 0.00000 -0.00465 -0.00464 1.73525 A34 2.19888 -0.00004 0.00000 0.00015 0.00015 2.19903 A35 1.86704 0.00004 0.00000 0.00007 0.00006 1.86710 A36 2.10122 0.00003 0.00000 0.00118 0.00118 2.10240 A37 2.10818 -0.00004 0.00000 -0.00050 -0.00050 2.10768 A38 2.06118 0.00004 0.00000 0.00050 0.00049 2.06167 A39 2.10107 0.00000 0.00000 0.00031 0.00031 2.10138 A40 2.06140 0.00003 0.00000 0.00012 0.00011 2.06152 A41 2.10793 -0.00002 0.00000 0.00001 0.00001 2.10794 A42 2.10115 -0.00001 0.00000 0.00030 0.00030 2.10145 A43 1.90305 0.00001 0.00000 0.00038 0.00037 1.90342 A44 2.35374 -0.00001 0.00000 -0.00030 -0.00030 2.35344 A45 2.02639 0.00000 0.00000 -0.00007 -0.00007 2.02632 A46 1.90329 -0.00002 0.00000 0.00019 0.00019 1.90349 A47 2.35349 0.00001 0.00000 -0.00002 -0.00002 2.35347 A48 2.02640 0.00001 0.00000 -0.00016 -0.00017 2.02623 A49 1.88358 0.00000 0.00000 -0.00011 -0.00011 1.88347 D1 -1.15155 -0.00007 0.00000 0.00395 0.00395 -1.14760 D2 -2.95710 0.00000 0.00000 0.00572 0.00572 -2.95138 D3 0.57340 -0.00005 0.00000 0.00642 0.00642 0.57982 D4 1.01218 -0.00005 0.00000 0.00363 0.00363 1.01581 D5 -0.79337 0.00002 0.00000 0.00540 0.00540 -0.78797 D6 2.73713 -0.00003 0.00000 0.00610 0.00610 2.74323 D7 3.02489 -0.00004 0.00000 0.00457 0.00457 3.02946 D8 1.21933 0.00003 0.00000 0.00635 0.00635 1.22568 D9 -1.53335 -0.00001 0.00000 0.00704 0.00704 -1.52630 D10 0.00080 0.00001 0.00000 -0.00856 -0.00856 -0.00776 D11 2.16651 -0.00003 0.00000 -0.00993 -0.00993 2.15658 D12 -2.08736 0.00000 0.00000 -0.00949 -0.00949 -2.09685 D13 -2.16540 0.00006 0.00000 -0.00773 -0.00773 -2.17313 D14 0.00032 0.00002 0.00000 -0.00911 -0.00911 -0.00879 D15 2.02963 0.00005 0.00000 -0.00867 -0.00867 2.02097 D16 2.08913 0.00000 0.00000 -0.00917 -0.00917 2.07996 D17 -2.02834 -0.00003 0.00000 -0.01054 -0.01055 -2.03889 D18 0.00098 -0.00001 0.00000 -0.01011 -0.01011 -0.00913 D19 -2.98152 0.00005 0.00000 0.00577 0.00577 -2.97575 D20 1.07030 0.00005 0.00000 0.00524 0.00523 1.07553 D21 -0.87322 0.00011 0.00000 0.00598 0.00598 -0.86724 D22 -0.92193 0.00000 0.00000 0.00566 0.00566 -0.91627 D23 3.12988 0.00000 0.00000 0.00513 0.00513 3.13502 D24 1.18636 0.00006 0.00000 0.00587 0.00587 1.19224 D25 1.19382 0.00005 0.00000 0.00649 0.00649 1.20032 D26 -1.03755 0.00005 0.00000 0.00596 0.00596 -1.03158 D27 -2.98107 0.00011 0.00000 0.00670 0.00670 -2.97436 D28 -0.59947 0.00004 0.00000 -0.00135 -0.00135 -0.60082 D29 2.71204 0.00003 0.00000 -0.00422 -0.00422 2.70782 D30 1.19692 -0.00005 0.00000 -0.00129 -0.00129 1.19562 D31 -1.77476 -0.00006 0.00000 -0.00416 -0.00416 -1.77892 D32 2.94919 0.00000 0.00000 -0.00061 -0.00061 2.94858 D33 -0.02249 -0.00001 0.00000 -0.00348 -0.00348 -0.02597 D34 1.15121 0.00006 0.00000 0.00630 0.00630 1.15751 D35 -1.01239 0.00005 0.00000 0.00721 0.00721 -1.00518 D36 -3.02559 0.00004 0.00000 0.00691 0.00691 -3.01869 D37 2.95670 0.00000 0.00000 0.00508 0.00508 2.96178 D38 0.79310 -0.00001 0.00000 0.00599 0.00599 0.79909 D39 -1.22010 -0.00001 0.00000 0.00569 0.00568 -1.21442 D40 -0.57488 0.00006 0.00000 0.00663 0.00663 -0.56825 D41 -2.73848 0.00004 0.00000 0.00754 0.00754 -2.73094 D42 1.53150 0.00004 0.00000 0.00724 0.00724 1.53874 D43 -1.07228 -0.00005 0.00000 0.00317 0.00317 -1.06911 D44 2.97950 -0.00002 0.00000 0.00223 0.00223 2.98173 D45 0.87130 -0.00005 0.00000 0.00089 0.00090 0.87219 D46 -3.13160 -0.00003 0.00000 0.00383 0.00382 -3.12778 D47 0.92018 0.00000 0.00000 0.00289 0.00288 0.92306 D48 -1.18803 -0.00003 0.00000 0.00155 0.00155 -1.18648 D49 1.03571 -0.00008 0.00000 0.00368 0.00367 1.03938 D50 -1.19569 -0.00006 0.00000 0.00273 0.00273 -1.19296 D51 2.97929 -0.00009 0.00000 0.00140 0.00140 2.98068 D52 -2.71158 -0.00003 0.00000 0.00073 0.00072 -2.71086 D53 0.60037 -0.00005 0.00000 -0.00131 -0.00131 0.59906 D54 1.77446 0.00007 0.00000 0.00340 0.00340 1.77787 D55 -1.19677 0.00005 0.00000 0.00137 0.00137 -1.19540 D56 0.02176 0.00002 0.00000 0.00238 0.00237 0.02413 D57 -2.94948 0.00000 0.00000 0.00034 0.00034 -2.94913 D58 0.00109 0.00000 0.00000 -0.00561 -0.00561 -0.00453 D59 1.79220 0.00004 0.00000 -0.00294 -0.00294 1.78926 D60 -1.85405 0.00010 0.00000 0.00022 0.00022 -1.85383 D61 -1.79018 -0.00003 0.00000 -0.00826 -0.00826 -1.79844 D62 0.00093 0.00000 0.00000 -0.00559 -0.00559 -0.00465 D63 2.63787 0.00007 0.00000 -0.00243 -0.00242 2.63544 D64 1.85496 -0.00009 0.00000 -0.00713 -0.00712 1.84784 D65 -2.63711 -0.00005 0.00000 -0.00445 -0.00445 -2.64156 D66 -0.00017 0.00001 0.00000 -0.00129 -0.00129 -0.00146 D67 1.93868 -0.00001 0.00000 0.00331 0.00330 1.94199 D68 -1.20675 0.00002 0.00000 0.00517 0.00517 -1.20158 D69 -2.68210 -0.00003 0.00000 0.00358 0.00358 -2.67852 D70 0.45565 0.00000 0.00000 0.00545 0.00545 0.46110 D71 -0.01028 0.00000 0.00000 0.00239 0.00239 -0.00789 D72 3.12748 0.00003 0.00000 0.00425 0.00425 3.13173 D73 -1.93980 0.00005 0.00000 0.00330 0.00330 -1.93650 D74 1.20504 0.00003 0.00000 0.00227 0.00227 1.20731 D75 0.01057 -0.00002 0.00000 -0.00022 -0.00022 0.01036 D76 -3.12777 -0.00004 0.00000 -0.00125 -0.00125 -3.12902 D77 2.68142 0.00001 0.00000 0.00240 0.00240 2.68382 D78 -0.45692 0.00000 0.00000 0.00137 0.00137 -0.45556 D79 -0.00026 0.00000 0.00000 -0.00116 -0.00116 -0.00141 D80 2.97211 0.00001 0.00000 0.00167 0.00167 2.97378 D81 -2.97221 -0.00001 0.00000 -0.00310 -0.00310 -2.97531 D82 0.00015 0.00000 0.00000 -0.00028 -0.00028 -0.00012 D83 0.01689 -0.00001 0.00000 -0.00252 -0.00252 0.01437 D84 -3.12167 -0.00003 0.00000 -0.00399 -0.00399 -3.12566 D85 -0.01700 0.00002 0.00000 0.00172 0.00172 -0.01529 D86 3.12202 0.00003 0.00000 0.00253 0.00253 3.12456 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.030689 0.001800 NO RMS Displacement 0.005774 0.001200 NO Predicted change in Energy=-3.639260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002161 -0.763364 1.454699 2 6 0 1.401229 -1.356403 0.147408 3 6 0 1.400198 1.354541 0.149871 4 6 0 0.995924 0.758852 1.454225 5 1 0 -0.005091 -1.152454 1.766930 6 1 0 1.736042 -1.129601 2.226391 7 1 0 -0.017332 1.139682 1.757381 8 1 0 1.719638 1.131614 2.232275 9 6 0 -0.267500 -0.705134 -1.076943 10 1 0 0.083571 -1.349077 -1.886777 11 6 0 -0.266018 0.705057 -1.080229 12 1 0 0.090013 1.344871 -1.891041 13 1 0 1.241565 2.440557 0.047961 14 1 0 1.241593 -2.441984 0.042751 15 6 0 2.334785 0.698526 -0.650006 16 1 0 2.942648 1.255970 -1.377081 17 6 0 2.334815 -0.698163 -0.652025 18 1 0 2.942574 -1.253535 -1.380742 19 6 0 -1.395041 -1.136588 -0.206557 20 6 0 -1.393888 1.142815 -0.213539 21 8 0 -2.044031 0.004991 0.305574 22 8 0 -1.853033 -2.214301 0.137577 23 8 0 -1.851634 2.223006 0.123104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489953 0.000000 3 C 2.519232 2.710945 0.000000 4 C 1.522229 2.519196 1.489840 0.000000 5 H 1.124027 2.154572 3.297687 2.180116 0.000000 6 H 1.126153 2.117949 3.255102 2.170315 1.800881 7 H 2.180038 3.291621 2.153983 1.124110 2.292189 8 H 2.170331 3.261638 2.118524 1.126088 2.899690 9 C 2.832779 2.169756 2.920368 3.185327 2.890773 10 H 3.514587 2.423671 3.631940 4.054386 3.660068 11 C 3.192240 2.921715 2.170542 2.831758 3.409508 12 H 4.058404 3.629248 2.425284 3.514954 4.430173 13 H 3.507325 3.801616 1.102261 2.205912 4.173576 14 H 2.206511 1.102235 3.801346 3.506845 2.487951 15 C 2.888389 2.393769 1.394135 2.494790 3.839626 16 H 3.982735 3.394780 2.172660 3.471766 4.937052 17 C 2.493693 1.394259 2.393771 2.889950 3.396011 18 H 3.470619 2.172917 3.394667 3.984493 4.313558 19 C 2.940347 2.827142 3.761134 3.473846 2.413889 20 C 3.486773 3.766836 2.825564 2.939400 3.334558 21 O 3.345166 3.707859 3.702464 3.336020 2.762700 22 O 3.462970 3.365458 4.829109 4.323165 2.682759 23 O 4.340011 4.836721 3.365911 3.467595 4.183971 6 7 8 9 10 6 H 0.000000 7 H 2.905845 0.000000 8 H 2.261282 1.800737 0.000000 9 C 3.886690 3.391065 4.274726 0.000000 10 H 4.438127 4.414067 5.079087 1.092586 0.000000 11 C 4.278779 2.881454 3.885546 1.410195 2.234322 12 H 5.077959 3.655764 4.438794 2.234522 2.693959 13 H 4.211424 2.489822 2.590967 3.665795 4.409703 14 H 2.595209 4.165715 4.218192 2.558852 2.501707 15 C 3.460375 3.394494 2.978844 2.987377 3.284851 16 H 4.486854 4.312755 3.812961 3.773732 3.901330 17 C 2.971522 3.836080 3.470693 2.636787 2.648849 18 H 3.805586 4.933188 4.498710 3.270720 2.905012 19 C 3.965219 3.307044 4.560029 1.488312 2.248240 20 C 4.573139 2.404048 3.959316 2.330050 3.345465 21 O 4.389280 2.739119 4.375689 2.360443 3.341645 22 O 4.291989 4.152441 5.324179 2.503310 2.932074 23 O 5.341836 2.684980 4.288791 3.538869 4.532595 11 12 13 14 15 11 C 0.000000 12 H 1.092491 0.000000 13 H 2.560778 2.507256 0.000000 14 H 3.665766 4.405220 4.882544 0.000000 15 C 2.636155 2.645172 2.171856 3.396732 0.000000 16 H 3.269122 2.899928 2.515487 4.310960 1.099491 17 C 2.986087 3.278458 3.396577 2.172271 1.396690 18 H 3.771134 3.892200 4.310561 2.516362 2.171157 19 C 2.330162 3.346717 4.451117 2.952634 4.180418 20 C 1.488246 2.248733 2.949260 4.456706 3.780331 21 O 2.360482 3.342834 4.097986 4.105129 4.535213 22 O 3.538972 4.534140 5.590373 3.104439 5.161654 23 O 2.503269 2.932216 3.101750 5.597914 4.521929 16 17 18 19 20 16 H 0.000000 17 C 2.171129 0.000000 18 H 2.509508 1.099471 0.000000 19 C 5.090187 3.781863 4.495251 0.000000 20 C 4.491345 4.181471 5.090163 2.279415 0.000000 21 O 5.409551 4.537148 5.412372 1.409493 1.409542 22 O 6.110280 4.523298 5.121153 1.220512 3.406512 23 O 5.115745 5.163372 6.110018 3.406469 1.220521 21 22 23 21 O 0.000000 22 O 2.233822 0.000000 23 O 2.233809 4.437331 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 0.966679 -0.766172 1.435533 2 6 0 1.375303 -1.352584 0.128205 3 6 0 1.363694 1.358305 0.141120 4 6 0 0.954513 0.755999 1.440897 5 1 0 -0.040766 -1.160371 1.740652 6 1 0 1.697689 -1.132553 2.209878 7 1 0 -0.061886 1.131720 1.739877 8 1 0 1.672441 1.128541 2.224394 9 6 0 -0.289131 -0.703043 -1.102890 10 1 0 0.068936 -1.342474 -1.913236 11 6 0 -0.293126 0.707145 -1.100729 12 1 0 0.064903 1.351475 -1.907073 13 1 0 1.201399 2.444085 0.042519 14 1 0 1.220482 -2.438362 0.018475 15 6 0 2.305256 0.709025 -0.656069 16 1 0 2.914966 1.271636 -1.377596 17 6 0 2.310739 -0.687635 -0.663476 18 1 0 2.924692 -1.237817 -1.390936 19 6 0 -1.419794 -1.142237 -0.240462 20 6 0 -1.427486 1.137164 -0.238646 21 8 0 -2.076060 -0.005177 0.272450 22 8 0 -1.875486 -2.223043 0.096959 23 8 0 -1.891298 2.214259 0.099610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204271 0.8820140 0.6760267 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 470.6599944561 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001754 0.000967 -0.001897 Ang= -0.32 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) = -0.504148769795E-01 A.U. after 13 cycles NFock= 12 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 0.000024576 0.000038801 -0.000089602 2 6 -0.000224690 0.000018763 0.000149618 3 6 -0.000203076 0.000139999 0.000139453 4 6 0.000037866 -0.000101895 -0.000046213 5 1 0.000057324 0.000025672 0.000062741 6 1 -0.000037926 -0.000013047 0.000021550 7 1 0.000120518 -0.000009652 0.000198652 8 1 -0.000000883 0.000003045 -0.000000537 9 6 0.000012020 0.000018145 -0.000005681 10 1 0.000060690 -0.000005045 0.000031625 11 6 0.000021961 -0.000117185 0.000186388 12 1 -0.000015800 0.000018312 -0.000005644 13 1 -0.000025477 0.000013502 -0.000005589 14 1 0.000033878 -0.000002368 0.000046963 15 6 0.000159392 -0.000085431 -0.000128651 16 1 -0.000012972 -0.000007679 -0.000036241 17 6 0.000178568 0.000009904 -0.000101233 18 1 -0.000046194 0.000005901 -0.000062590 19 6 0.000040462 -0.000044033 -0.000159377 20 6 -0.000001511 0.000098938 -0.000215670 21 8 -0.000043832 0.000002786 0.000053310 22 8 -0.000076987 -0.000092663 -0.000017741 23 8 -0.000057908 0.000085228 -0.000015531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224690 RMS 0.000086436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213755 RMS 0.000068262 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05521 -0.00144 0.00404 0.00830 0.00884 Eigenvalues --- 0.01238 0.01288 0.01424 0.01996 0.02171 Eigenvalues --- 0.02484 0.02562 0.02876 0.03282 0.03627 Eigenvalues --- 0.03679 0.03789 0.04146 0.04209 0.04398 Eigenvalues --- 0.04542 0.04696 0.04951 0.05259 0.06618 Eigenvalues --- 0.06893 0.07305 0.07816 0.08167 0.08506 Eigenvalues --- 0.09067 0.09785 0.10330 0.10559 0.12419 Eigenvalues --- 0.13799 0.15154 0.16788 0.18121 0.29323 Eigenvalues --- 0.31114 0.32285 0.32366 0.33410 0.36155 Eigenvalues --- 0.36274 0.38406 0.39230 0.39683 0.40875 Eigenvalues --- 0.41570 0.42237 0.42837 0.43247 0.44093 Eigenvalues --- 0.45944 0.49714 0.53172 0.55128 0.68415 Eigenvalues --- 0.76616 1.19467 1.20764 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D29 1 0.55596 0.55277 -0.14843 0.13891 0.13216 D52 D77 D53 D28 D3 1 -0.13184 0.12840 -0.12430 0.12402 -0.12079 RFO step: Lambda0=4.040024411D-08 Lambda=-1.44388396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08188521 RMS(Int)= 0.00290268 Iteration 2 RMS(Cart)= 0.00376409 RMS(Int)= 0.00058998 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00058997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81560 0.00001 0.00000 -0.00472 -0.00482 2.81079 R2 2.87660 -0.00001 0.00000 -0.00376 -0.00395 2.87264 R3 2.12410 -0.00004 0.00000 -0.00290 -0.00290 2.12120 R4 2.12812 -0.00001 0.00000 0.00219 0.00219 2.13031 R5 4.10024 0.00005 0.00000 -0.00134 -0.00129 4.09896 R6 2.08292 -0.00001 0.00000 -0.00183 -0.00183 2.08109 R7 2.63477 0.00014 0.00000 0.00765 0.00794 2.64271 R8 2.81539 0.00012 0.00000 -0.00343 -0.00346 2.81192 R9 4.10173 0.00010 0.00000 0.01716 0.01697 4.11870 R10 2.08297 0.00002 0.00000 -0.00070 -0.00070 2.08227 R11 2.63453 0.00020 0.00000 0.00641 0.00652 2.64105 R12 2.12426 -0.00006 0.00000 -0.00074 -0.00074 2.12352 R13 2.12800 0.00000 0.00000 0.00045 0.00045 2.12845 R14 2.06469 0.00000 0.00000 0.00162 0.00162 2.06631 R15 2.66488 0.00009 0.00000 -0.00243 -0.00272 2.66216 R16 2.81250 -0.00001 0.00000 -0.00231 -0.00225 2.81026 R17 2.06451 0.00001 0.00000 -0.00011 -0.00011 2.06440 R18 2.81238 -0.00003 0.00000 -0.00554 -0.00563 2.80675 R19 2.07774 0.00001 0.00000 0.00024 0.00024 2.07797 R20 2.63936 -0.00009 0.00000 -0.00034 0.00009 2.63945 R21 2.07770 0.00001 0.00000 -0.00061 -0.00061 2.07709 R22 2.66355 0.00007 0.00000 0.00260 0.00268 2.66623 R23 2.30643 0.00011 0.00000 0.00063 0.00063 2.30707 R24 2.66365 0.00005 0.00000 0.00389 0.00387 2.66752 R25 2.30645 0.00009 0.00000 0.00042 0.00042 2.30687 A1 1.98105 0.00002 0.00000 0.00023 -0.00270 1.97836 A2 1.92406 0.00007 0.00000 0.01044 0.01132 1.93538 A3 1.87261 -0.00004 0.00000 -0.01157 -0.01072 1.86189 A4 1.92045 -0.00006 0.00000 0.00347 0.00420 1.92465 A5 1.90508 0.00003 0.00000 -0.00450 -0.00362 1.90146 A6 1.85568 -0.00003 0.00000 0.00143 0.00104 1.85672 A7 1.74126 0.00021 0.00000 0.02760 0.02686 1.76812 A8 2.02253 0.00000 0.00000 0.00822 0.00878 2.03132 A9 2.08807 0.00001 0.00000 -0.01354 -0.01402 2.07405 A10 1.70183 -0.00002 0.00000 -0.01699 -0.01654 1.68529 A11 1.62054 -0.00014 0.00000 -0.00867 -0.00861 1.61193 A12 2.10309 -0.00004 0.00000 0.00463 0.00467 2.10776 A13 1.73982 0.00021 0.00000 0.00968 0.00909 1.74891 A14 2.02176 0.00003 0.00000 -0.00369 -0.00338 2.01838 A15 2.08987 -0.00002 0.00000 0.01280 0.01213 2.10200 A16 1.70313 -0.00002 0.00000 0.00826 0.00887 1.71199 A17 1.61947 -0.00016 0.00000 -0.03484 -0.03497 1.58450 A18 2.10255 -0.00002 0.00000 -0.00205 -0.00181 2.10074 A19 1.98121 -0.00003 0.00000 0.00375 0.00111 1.98232 A20 1.92026 -0.00006 0.00000 -0.00329 -0.00278 1.91748 A21 1.90516 0.00005 0.00000 0.00225 0.00326 1.90843 A22 1.92330 0.00011 0.00000 0.00521 0.00610 1.92940 A23 1.87356 -0.00001 0.00000 0.00572 0.00643 1.87999 A24 1.85545 -0.00006 0.00000 -0.01472 -0.01512 1.84032 A25 1.56502 -0.00008 0.00000 -0.03203 -0.03112 1.53389 A26 1.87618 -0.00001 0.00000 0.01622 0.01405 1.89024 A27 1.73721 0.00014 0.00000 0.04571 0.04641 1.78361 A28 2.19853 0.00006 0.00000 -0.00240 -0.00214 2.19638 A29 2.10139 -0.00006 0.00000 -0.01051 -0.01036 2.09103 A30 1.86717 -0.00002 0.00000 0.00053 -0.00010 1.86707 A31 1.87414 -0.00002 0.00000 -0.01595 -0.01787 1.85626 A32 1.56599 -0.00005 0.00000 0.00492 0.00571 1.57170 A33 1.73525 0.00015 0.00000 0.00529 0.00610 1.74135 A34 2.19903 0.00004 0.00000 0.00028 0.00045 2.19948 A35 1.86710 0.00003 0.00000 0.00355 0.00375 1.87085 A36 2.10240 -0.00010 0.00000 -0.00107 -0.00131 2.10110 A37 2.10768 0.00001 0.00000 -0.00537 -0.00492 2.10276 A38 2.06167 0.00000 0.00000 0.00319 0.00228 2.06395 A39 2.10138 -0.00001 0.00000 0.00115 0.00156 2.10293 A40 2.06152 -0.00002 0.00000 -0.00392 -0.00463 2.05689 A41 2.10794 0.00001 0.00000 0.00041 0.00075 2.10869 A42 2.10145 0.00001 0.00000 0.00411 0.00444 2.10589 A43 1.90342 0.00001 0.00000 -0.00183 -0.00185 1.90157 A44 2.35344 0.00000 0.00000 0.00177 0.00178 2.35522 A45 2.02632 0.00000 0.00000 0.00006 0.00007 2.02639 A46 1.90349 -0.00001 0.00000 -0.00281 -0.00309 1.90039 A47 2.35347 0.00000 0.00000 0.00233 0.00246 2.35593 A48 2.02623 0.00001 0.00000 0.00048 0.00062 2.02685 A49 1.88347 0.00000 0.00000 0.00069 0.00052 1.88399 D1 -1.14760 0.00008 0.00000 0.09593 0.09668 -1.05092 D2 -2.95138 -0.00002 0.00000 0.09817 0.09837 -2.85301 D3 0.57982 0.00004 0.00000 0.09877 0.09865 0.67848 D4 1.01581 0.00007 0.00000 0.10874 0.10906 1.12487 D5 -0.78797 -0.00003 0.00000 0.11098 0.11075 -0.67722 D6 2.74323 0.00003 0.00000 0.11158 0.11103 2.85426 D7 3.02946 0.00006 0.00000 0.10942 0.11012 3.13958 D8 1.22568 -0.00004 0.00000 0.11166 0.11181 1.33750 D9 -1.52630 0.00002 0.00000 0.11226 0.11210 -1.41421 D10 -0.00776 0.00002 0.00000 -0.13485 -0.13488 -0.14264 D11 2.15658 0.00010 0.00000 -0.12779 -0.12818 2.02840 D12 -2.09685 0.00002 0.00000 -0.14611 -0.14608 -2.24293 D13 -2.17313 -0.00004 0.00000 -0.15142 -0.15108 -2.32421 D14 -0.00879 0.00004 0.00000 -0.14436 -0.14439 -0.15318 D15 2.02097 -0.00004 0.00000 -0.16268 -0.16229 1.85868 D16 2.07996 0.00001 0.00000 -0.15251 -0.15262 1.92734 D17 -2.03889 0.00009 0.00000 -0.14545 -0.14592 -2.18481 D18 -0.00913 0.00001 0.00000 -0.16377 -0.16382 -0.17296 D19 -2.97575 -0.00006 0.00000 0.04972 0.04940 -2.92635 D20 1.07553 -0.00009 0.00000 0.06109 0.06076 1.13630 D21 -0.86724 -0.00012 0.00000 0.03714 0.03636 -0.83089 D22 -0.91627 0.00000 0.00000 0.06044 0.06044 -0.85583 D23 3.13502 -0.00003 0.00000 0.07181 0.07180 -3.07637 D24 1.19224 -0.00006 0.00000 0.04786 0.04740 1.23963 D25 1.20032 -0.00007 0.00000 0.06120 0.06159 1.26190 D26 -1.03158 -0.00010 0.00000 0.07258 0.07295 -0.95864 D27 -2.97436 -0.00013 0.00000 0.04862 0.04854 -2.92582 D28 -0.60082 -0.00005 0.00000 -0.01174 -0.01144 -0.61226 D29 2.70782 -0.00003 0.00000 -0.01617 -0.01570 2.69212 D30 1.19562 0.00012 0.00000 0.01279 0.01212 1.20774 D31 -1.77892 0.00013 0.00000 0.00835 0.00786 -1.77106 D32 2.94858 0.00000 0.00000 -0.01165 -0.01181 2.93677 D33 -0.02597 0.00002 0.00000 -0.01609 -0.01607 -0.04204 D34 1.15751 -0.00012 0.00000 0.07264 0.07172 1.22923 D35 -1.00518 -0.00010 0.00000 0.07019 0.06983 -0.93535 D36 -3.01869 -0.00008 0.00000 0.08175 0.08102 -2.93766 D37 2.96178 -0.00001 0.00000 0.08626 0.08581 3.04759 D38 0.79909 0.00000 0.00000 0.08381 0.08392 0.88301 D39 -1.21442 0.00002 0.00000 0.09537 0.09511 -1.11931 D40 -0.56825 -0.00005 0.00000 0.10457 0.10446 -0.46379 D41 -2.73094 -0.00004 0.00000 0.10212 0.10257 -2.62837 D42 1.53874 -0.00002 0.00000 0.11369 0.11376 1.65250 D43 -1.06911 0.00008 0.00000 0.08339 0.08388 -0.98523 D44 2.98173 0.00007 0.00000 0.08494 0.08538 3.06711 D45 0.87219 0.00016 0.00000 0.08460 0.08499 0.95718 D46 -3.12778 0.00000 0.00000 0.08273 0.08273 -3.04505 D47 0.92306 -0.00001 0.00000 0.08428 0.08424 1.00730 D48 -1.18648 0.00008 0.00000 0.08393 0.08384 -1.10263 D49 1.03938 0.00005 0.00000 0.09013 0.08980 1.12918 D50 -1.19296 0.00004 0.00000 0.09168 0.09130 -1.10166 D51 2.98068 0.00014 0.00000 0.09134 0.09091 3.07159 D52 -2.71086 0.00004 0.00000 -0.02631 -0.02678 -2.73764 D53 0.59906 0.00004 0.00000 -0.01953 -0.01990 0.57915 D54 1.77787 -0.00011 0.00000 -0.01910 -0.01835 1.75952 D55 -1.19540 -0.00011 0.00000 -0.01232 -0.01146 -1.20687 D56 0.02413 0.00001 0.00000 -0.00729 -0.00740 0.01673 D57 -2.94913 0.00001 0.00000 -0.00051 -0.00052 -2.94965 D58 -0.00453 0.00001 0.00000 -0.09587 -0.09596 -0.10049 D59 1.78926 -0.00006 0.00000 -0.10222 -0.10271 1.68655 D60 -1.85383 -0.00016 0.00000 -0.09679 -0.09705 -1.95088 D61 -1.79844 0.00009 0.00000 -0.06538 -0.06502 -1.86346 D62 -0.00465 0.00002 0.00000 -0.07172 -0.07177 -0.07642 D63 2.63544 -0.00007 0.00000 -0.06630 -0.06611 2.56933 D64 1.84784 0.00016 0.00000 -0.03757 -0.03744 1.81040 D65 -2.64156 0.00008 0.00000 -0.04392 -0.04419 -2.68575 D66 -0.00146 -0.00001 0.00000 -0.03849 -0.03853 -0.03999 D67 1.94199 0.00004 0.00000 0.07540 0.07417 2.01616 D68 -1.20158 0.00000 0.00000 0.07655 0.07559 -1.12599 D69 -2.67852 0.00002 0.00000 0.06288 0.06266 -2.61586 D70 0.46110 -0.00002 0.00000 0.06404 0.06408 0.52518 D71 -0.00789 0.00000 0.00000 0.03950 0.03968 0.03179 D72 3.13173 -0.00004 0.00000 0.04065 0.04109 -3.11036 D73 -1.93650 -0.00002 0.00000 0.03977 0.04119 -1.89531 D74 1.20731 0.00000 0.00000 0.04370 0.04491 1.25222 D75 0.01036 0.00002 0.00000 0.02557 0.02527 0.03563 D76 -3.12902 0.00004 0.00000 0.02950 0.02899 -3.10003 D77 2.68382 -0.00002 0.00000 0.03099 0.03104 2.71486 D78 -0.45556 0.00000 0.00000 0.03493 0.03475 -0.42081 D79 -0.00141 0.00000 0.00000 -0.02585 -0.02578 -0.02719 D80 2.97378 -0.00001 0.00000 -0.02180 -0.02189 2.95189 D81 -2.97531 0.00001 0.00000 -0.01845 -0.01824 -2.99356 D82 -0.00012 -0.00001 0.00000 -0.01439 -0.01436 -0.01448 D83 0.01437 0.00001 0.00000 -0.02337 -0.02377 -0.00940 D84 -3.12566 0.00004 0.00000 -0.02428 -0.02489 3.13263 D85 -0.01529 -0.00002 0.00000 -0.00071 -0.00025 -0.01553 D86 3.12456 -0.00004 0.00000 -0.00381 -0.00317 3.12139 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.377940 0.001800 NO RMS Displacement 0.081913 0.001200 NO Predicted change in Energy=-4.223860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087446 -0.811102 1.472467 2 6 0 1.418242 -1.372388 0.135343 3 6 0 1.382293 1.338568 0.197095 4 6 0 0.962843 0.703916 1.475939 5 1 0 0.153465 -1.279134 1.883089 6 1 0 1.924532 -1.111086 2.165377 7 1 0 -0.089398 0.999883 1.736587 8 1 0 1.606120 1.129303 2.296822 9 6 0 -0.279761 -0.705115 -1.037865 10 1 0 0.046596 -1.390097 -1.825207 11 6 0 -0.247216 0.701770 -1.102711 12 1 0 0.168946 1.297853 -1.918129 13 1 0 1.219364 2.426189 0.128522 14 1 0 1.246989 -2.452024 0.001753 15 6 0 2.315180 0.710286 -0.632498 16 1 0 2.906916 1.296314 -1.350532 17 6 0 2.324256 -0.685645 -0.679037 18 1 0 2.911255 -1.217223 -1.441262 19 6 0 -1.427496 -1.073172 -0.166789 20 6 0 -1.405154 1.204224 -0.319934 21 8 0 -2.088591 0.104337 0.241978 22 8 0 -1.894304 -2.122580 0.247095 23 8 0 -1.869336 2.306803 -0.076894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487404 0.000000 3 C 2.516861 2.711897 0.000000 4 C 1.520137 2.513090 1.488006 0.000000 5 H 1.122491 2.159392 3.347381 2.180219 0.000000 6 H 1.127309 2.108470 3.188881 2.166657 1.801279 7 H 2.175865 3.234908 2.156529 1.123720 2.296599 8 H 2.171118 3.311457 2.121967 1.126325 2.842877 9 C 2.860465 2.169074 2.909328 3.138255 3.008181 10 H 3.506175 2.392798 3.649576 4.015216 3.711495 11 C 3.271338 2.934051 2.179520 2.848453 3.605486 12 H 4.097252 3.592725 2.438860 3.535920 4.592425 13 H 3.507654 3.803785 1.101892 2.201717 4.236044 14 H 2.209317 1.101267 3.798033 3.494842 2.472021 15 C 2.872773 2.394077 1.397584 2.504867 3.867684 16 H 3.964971 3.397932 2.172880 3.481277 4.966964 17 C 2.484835 1.398460 2.398404 2.903144 3.410139 18 H 3.461362 2.176889 3.399119 3.999643 4.319785 19 C 3.013433 2.877332 3.720728 3.401518 2.596894 20 C 3.672505 3.849385 2.838173 3.013781 3.667379 21 O 3.526945 3.806568 3.684070 3.345654 3.103877 22 O 3.480280 3.398270 4.766354 4.202669 2.753404 23 O 4.567758 4.938588 3.403768 3.605797 4.559847 6 7 8 9 10 6 H 0.000000 7 H 2.948892 0.000000 8 H 2.266717 1.790361 0.000000 9 C 3.909537 3.262031 4.247561 0.000000 10 H 4.419191 4.291489 5.076476 1.093442 0.000000 11 C 4.322423 2.859265 3.895441 1.408755 2.232540 12 H 5.055699 3.675933 4.456421 2.233402 2.692337 13 H 4.142264 2.516561 2.555977 3.662363 4.444826 14 H 2.634093 4.087938 4.268749 2.542334 2.430312 15 C 3.361265 3.387982 3.042902 2.983522 3.313704 16 H 4.372901 4.312317 3.875971 3.776028 3.952664 17 C 2.903699 3.808145 3.558861 2.628695 2.645315 18 H 3.740686 4.900837 4.602481 3.256926 2.895439 19 C 4.083691 3.116233 4.485878 1.487123 2.241370 20 C 4.756494 2.449948 3.990087 2.329702 3.332255 21 O 4.613228 2.651911 4.350152 2.359042 3.326501 22 O 4.391633 3.902057 5.198951 2.503413 2.932245 23 O 5.577022 2.857435 4.370335 3.538625 4.516023 11 12 13 14 15 11 C 0.000000 12 H 1.092434 0.000000 13 H 2.576900 2.562284 0.000000 14 H 3.660452 4.348529 4.879938 0.000000 15 C 2.605195 2.569903 2.173542 3.397574 0.000000 16 H 3.219230 2.796184 2.512379 4.316720 1.099615 17 C 2.952437 3.180404 3.399477 2.178090 1.396736 18 H 3.711211 3.751435 4.312907 2.525234 2.173637 19 C 2.327968 3.352250 4.397568 3.013720 4.171958 20 C 1.485268 2.245169 2.929574 4.528299 3.765973 21 O 2.357070 3.344700 4.043072 4.209368 4.530461 22 O 3.537207 4.543628 5.513645 3.168036 5.149618 23 O 2.501941 2.926213 3.097825 5.688945 4.513063 16 17 18 19 20 16 H 0.000000 17 C 2.172224 0.000000 18 H 2.515178 1.099150 0.000000 19 C 5.079650 3.806339 4.524355 0.000000 20 C 4.434474 4.196314 5.074659 2.282649 0.000000 21 O 5.376987 4.576631 5.438591 1.410909 1.411589 22 O 6.106796 4.551785 5.173356 1.220847 3.410046 23 O 5.045377 5.186862 6.093793 3.409917 1.220743 21 22 23 21 O 0.000000 22 O 2.235382 0.000000 23 O 2.236204 4.441286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161261 -0.862589 1.368606 2 6 0 1.507033 -1.279974 -0.016530 3 6 0 1.253063 1.403884 0.278073 4 6 0 0.914505 0.631274 1.503885 5 1 0 0.277467 -1.439049 1.751472 6 1 0 2.034872 -1.149776 2.020645 7 1 0 -0.152280 0.816357 1.804652 8 1 0 1.539061 1.037612 2.348531 9 6 0 -0.264724 -0.658650 -1.102676 10 1 0 0.098689 -1.245563 -1.950661 11 6 0 -0.347628 0.746564 -1.047078 12 1 0 0.000933 1.441551 -1.814483 13 1 0 1.001143 2.476242 0.305492 14 1 0 1.420873 -2.354951 -0.239666 15 6 0 2.215352 0.926898 -0.616200 16 1 0 2.741817 1.618185 -1.290077 17 6 0 2.336402 -0.454616 -0.782442 18 1 0 2.947669 -0.869800 -1.596141 19 6 0 -1.359524 -1.192277 -0.249334 20 6 0 -1.525013 1.083969 -0.206873 21 8 0 -2.104671 -0.112002 0.268765 22 8 0 -1.730647 -2.307767 0.079933 23 8 0 -2.071508 2.120055 0.136759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185273 0.8678165 0.6685772 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 469.5034506909 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998956 -0.030678 -0.008029 -0.032870 Ang= -5.24 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) = -0.494340436869E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 0.000363087 -0.000517050 0.001107249 2 6 0.001901911 0.002022085 -0.003748618 3 6 0.002267143 -0.001332151 -0.003214184 4 6 -0.000444037 0.000869278 0.001370159 5 1 -0.001124056 0.000099711 -0.001404402 6 1 -0.000415098 -0.000257759 0.000491411 7 1 -0.001008329 0.000439515 -0.001244416 8 1 0.000937286 -0.000441604 -0.000404184 9 6 0.000312758 -0.002150830 -0.001720697 10 1 0.000282286 0.000156876 -0.000114034 11 6 0.000467339 0.001176862 -0.000849851 12 1 -0.000389654 0.000101229 -0.000337140 13 1 -0.000210921 0.000213806 -0.000501676 14 1 0.000814758 -0.000419739 0.000459721 15 6 -0.001391792 0.001397672 0.002831966 16 1 0.000093281 -0.000167410 0.000120786 17 6 -0.001903086 -0.001549593 0.002664863 18 1 -0.000119753 0.000220449 -0.000040840 19 6 -0.001006196 0.000579248 0.002065892 20 6 -0.001020381 -0.000693038 0.002834100 21 8 0.000811219 0.000243188 0.000070423 22 8 0.000284376 0.001011298 -0.000438232 23 8 0.000497858 -0.001002043 0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003748618 RMS 0.001242761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802037 RMS 0.000718018 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05520 0.00152 0.00404 0.00842 0.00885 Eigenvalues --- 0.01238 0.01288 0.01424 0.01998 0.02171 Eigenvalues --- 0.02489 0.02576 0.02899 0.03282 0.03643 Eigenvalues --- 0.03680 0.03791 0.04145 0.04214 0.04411 Eigenvalues --- 0.04545 0.04698 0.04954 0.05258 0.06673 Eigenvalues --- 0.06924 0.07308 0.07816 0.08167 0.08577 Eigenvalues --- 0.09113 0.09775 0.10328 0.10694 0.12419 Eigenvalues --- 0.13777 0.15147 0.16787 0.18104 0.29311 Eigenvalues --- 0.31099 0.32285 0.32367 0.33402 0.36142 Eigenvalues --- 0.36277 0.38384 0.39264 0.39692 0.40849 Eigenvalues --- 0.41609 0.42239 0.42835 0.43226 0.44106 Eigenvalues --- 0.45911 0.49719 0.53172 0.55105 0.68399 Eigenvalues --- 0.76597 1.19469 1.20775 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D52 1 -0.55604 -0.55272 0.14904 -0.13836 0.13313 D29 D77 D53 D28 D40 1 -0.13096 -0.12850 0.12541 -0.12302 -0.12002 RFO step: Lambda0=3.169634757D-06 Lambda=-1.38813881D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05098422 RMS(Int)= 0.00108490 Iteration 2 RMS(Cart)= 0.00144923 RMS(Int)= 0.00020078 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00020078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81079 0.00014 0.00000 0.00509 0.00504 2.81583 R2 2.87264 0.00012 0.00000 0.00386 0.00378 2.87643 R3 2.12120 0.00038 0.00000 0.00204 0.00204 2.12324 R4 2.13031 0.00006 0.00000 -0.00174 -0.00174 2.12857 R5 4.09896 -0.00059 0.00000 -0.00670 -0.00663 4.09232 R6 2.08109 0.00023 0.00000 0.00147 0.00147 2.08257 R7 2.64271 -0.00280 0.00000 -0.00792 -0.00781 2.63489 R8 2.81192 -0.00030 0.00000 0.00375 0.00375 2.81567 R9 4.11870 -0.00089 0.00000 -0.00782 -0.00790 4.11080 R10 2.08227 0.00027 0.00000 0.00073 0.00073 2.08300 R11 2.64105 -0.00270 0.00000 -0.00718 -0.00718 2.63387 R12 2.12352 0.00077 0.00000 0.00130 0.00130 2.12482 R13 2.12845 0.00007 0.00000 -0.00082 -0.00082 2.12762 R14 2.06631 0.00007 0.00000 -0.00112 -0.00112 2.06518 R15 2.66216 -0.00025 0.00000 0.00315 0.00311 2.66527 R16 2.81026 0.00103 0.00000 0.00286 0.00290 2.81316 R17 2.06440 0.00016 0.00000 -0.00019 -0.00019 2.06421 R18 2.80675 0.00113 0.00000 0.00418 0.00413 2.81088 R19 2.07797 -0.00012 0.00000 -0.00004 -0.00004 2.07793 R20 2.63945 0.00124 0.00000 -0.00048 -0.00037 2.63908 R21 2.07709 -0.00014 0.00000 0.00047 0.00047 2.07756 R22 2.66623 -0.00041 0.00000 -0.00274 -0.00271 2.66352 R23 2.30707 -0.00113 0.00000 -0.00063 -0.00063 2.30644 R24 2.66752 -0.00072 0.00000 -0.00356 -0.00358 2.66393 R25 2.30687 -0.00109 0.00000 -0.00042 -0.00042 2.30645 A1 1.97836 -0.00020 0.00000 0.00229 0.00135 1.97970 A2 1.93538 -0.00073 0.00000 -0.00869 -0.00843 1.92695 A3 1.86189 0.00050 0.00000 0.00710 0.00738 1.86927 A4 1.92465 0.00056 0.00000 -0.00328 -0.00306 1.92159 A5 1.90146 -0.00033 0.00000 0.00217 0.00245 1.90391 A6 1.85672 0.00023 0.00000 0.00093 0.00082 1.85754 A7 1.76812 -0.00186 0.00000 -0.01976 -0.02007 1.74805 A8 2.03132 -0.00027 0.00000 -0.00699 -0.00679 2.02453 A9 2.07405 -0.00012 0.00000 0.00713 0.00706 2.08111 A10 1.68529 0.00031 0.00000 0.01370 0.01386 1.69915 A11 1.61193 0.00150 0.00000 0.01362 0.01364 1.62557 A12 2.10776 0.00040 0.00000 -0.00326 -0.00339 2.10437 A13 1.74891 -0.00197 0.00000 -0.01323 -0.01341 1.73550 A14 2.01838 -0.00014 0.00000 0.00183 0.00186 2.02025 A15 2.10200 -0.00016 0.00000 -0.00681 -0.00692 2.09508 A16 1.71199 0.00004 0.00000 -0.00631 -0.00609 1.70590 A17 1.58450 0.00165 0.00000 0.02726 0.02714 1.61164 A18 2.10074 0.00039 0.00000 0.00177 0.00185 2.10258 A19 1.98232 0.00019 0.00000 0.00020 -0.00065 1.98167 A20 1.91748 0.00068 0.00000 0.00177 0.00190 1.91938 A21 1.90843 -0.00055 0.00000 -0.00306 -0.00271 1.90572 A22 1.92940 -0.00114 0.00000 -0.00835 -0.00805 1.92135 A23 1.87999 0.00020 0.00000 -0.00264 -0.00242 1.87757 A24 1.84032 0.00064 0.00000 0.01300 0.01288 1.85320 A25 1.53389 0.00071 0.00000 0.02365 0.02397 1.55786 A26 1.89024 -0.00005 0.00000 -0.00782 -0.00861 1.88163 A27 1.78361 -0.00100 0.00000 -0.03319 -0.03296 1.75065 A28 2.19638 -0.00048 0.00000 0.00059 0.00067 2.19705 A29 2.09103 0.00086 0.00000 0.00771 0.00787 2.09889 A30 1.86707 -0.00022 0.00000 -0.00085 -0.00116 1.86591 A31 1.85626 0.00024 0.00000 0.01232 0.01167 1.86793 A32 1.57170 0.00046 0.00000 -0.00084 -0.00055 1.57115 A33 1.74135 -0.00118 0.00000 -0.01276 -0.01250 1.72885 A34 2.19948 -0.00051 0.00000 -0.00040 -0.00037 2.19911 A35 1.87085 -0.00016 0.00000 -0.00261 -0.00249 1.86836 A36 2.10110 0.00088 0.00000 0.00337 0.00327 2.10437 A37 2.10276 0.00007 0.00000 0.00389 0.00407 2.10683 A38 2.06395 0.00017 0.00000 -0.00053 -0.00088 2.06307 A39 2.10293 -0.00026 0.00000 -0.00274 -0.00258 2.10035 A40 2.05689 0.00041 0.00000 0.00396 0.00372 2.06061 A41 2.10869 -0.00004 0.00000 0.00017 0.00028 2.10897 A42 2.10589 -0.00039 0.00000 -0.00468 -0.00458 2.10132 A43 1.90157 0.00012 0.00000 0.00213 0.00213 1.90370 A44 2.35522 0.00005 0.00000 -0.00169 -0.00169 2.35353 A45 2.02639 -0.00017 0.00000 -0.00044 -0.00044 2.02595 A46 1.90039 0.00012 0.00000 0.00273 0.00261 1.90301 A47 2.35593 0.00002 0.00000 -0.00210 -0.00204 2.35389 A48 2.02685 -0.00014 0.00000 -0.00062 -0.00056 2.02629 A49 1.88399 0.00016 0.00000 -0.00037 -0.00044 1.88356 D1 -1.05092 -0.00110 0.00000 -0.06010 -0.05981 -1.11073 D2 -2.85301 -0.00034 0.00000 -0.06276 -0.06268 -2.91569 D3 0.67848 -0.00046 0.00000 -0.05364 -0.05364 0.62483 D4 1.12487 -0.00109 0.00000 -0.06957 -0.06944 1.05543 D5 -0.67722 -0.00033 0.00000 -0.07223 -0.07232 -0.74954 D6 2.85426 -0.00045 0.00000 -0.06310 -0.06327 2.79099 D7 3.13958 -0.00091 0.00000 -0.06891 -0.06867 3.07092 D8 1.33750 -0.00015 0.00000 -0.07157 -0.07154 1.26595 D9 -1.41421 -0.00027 0.00000 -0.06245 -0.06250 -1.47671 D10 -0.14264 0.00012 0.00000 0.07474 0.07470 -0.06794 D11 2.02840 -0.00071 0.00000 0.06527 0.06511 2.09351 D12 -2.24293 0.00013 0.00000 0.08015 0.08013 -2.16281 D13 -2.32421 0.00080 0.00000 0.08710 0.08720 -2.23701 D14 -0.15318 -0.00003 0.00000 0.07763 0.07761 -0.07556 D15 1.85868 0.00081 0.00000 0.09251 0.09263 1.95131 D16 1.92734 0.00041 0.00000 0.08657 0.08653 2.01387 D17 -2.18481 -0.00043 0.00000 0.07709 0.07694 -2.10787 D18 -0.17296 0.00042 0.00000 0.09198 0.09196 -0.08099 D19 -2.92635 0.00046 0.00000 -0.02277 -0.02284 -2.94919 D20 1.13630 0.00071 0.00000 -0.03096 -0.03106 1.10523 D21 -0.83089 0.00143 0.00000 -0.01219 -0.01250 -0.84339 D22 -0.85583 -0.00018 0.00000 -0.03087 -0.03088 -0.88671 D23 -3.07637 0.00007 0.00000 -0.03906 -0.03911 -3.11547 D24 1.23963 0.00079 0.00000 -0.02029 -0.02055 1.21909 D25 1.26190 0.00051 0.00000 -0.03038 -0.03017 1.23174 D26 -0.95864 0.00076 0.00000 -0.03857 -0.03839 -0.99703 D27 -2.92582 0.00148 0.00000 -0.01980 -0.01983 -2.94565 D28 -0.61226 0.00025 0.00000 0.00480 0.00488 -0.60739 D29 2.69212 0.00044 0.00000 0.00908 0.00923 2.70135 D30 1.20774 -0.00105 0.00000 -0.00887 -0.00910 1.19865 D31 -1.77106 -0.00086 0.00000 -0.00459 -0.00474 -1.77580 D32 2.93677 0.00028 0.00000 0.01505 0.01496 2.95173 D33 -0.04204 0.00047 0.00000 0.01932 0.01932 -0.02272 D34 1.22923 0.00092 0.00000 -0.03666 -0.03700 1.19223 D35 -0.93535 0.00077 0.00000 -0.03264 -0.03280 -0.96815 D36 -2.93766 0.00049 0.00000 -0.04225 -0.04253 -2.98020 D37 3.04759 -0.00014 0.00000 -0.05051 -0.05067 2.99692 D38 0.88301 -0.00029 0.00000 -0.04649 -0.04646 0.83655 D39 -1.11931 -0.00057 0.00000 -0.05610 -0.05619 -1.17550 D40 -0.46379 0.00021 0.00000 -0.05918 -0.05921 -0.52300 D41 -2.62837 0.00006 0.00000 -0.05516 -0.05501 -2.68338 D42 1.65250 -0.00022 0.00000 -0.06477 -0.06474 1.58776 D43 -0.98523 -0.00103 0.00000 -0.05240 -0.05220 -1.03743 D44 3.06711 -0.00071 0.00000 -0.05449 -0.05432 3.01279 D45 0.95718 -0.00158 0.00000 -0.05642 -0.05630 0.90088 D46 -3.04505 -0.00039 0.00000 -0.04916 -0.04916 -3.09421 D47 1.00730 -0.00007 0.00000 -0.05125 -0.05128 0.95602 D48 -1.10263 -0.00094 0.00000 -0.05318 -0.05326 -1.15589 D49 1.12918 -0.00107 0.00000 -0.05506 -0.05518 1.07400 D50 -1.10166 -0.00076 0.00000 -0.05715 -0.05730 -1.15897 D51 3.07159 -0.00163 0.00000 -0.05908 -0.05928 3.01231 D52 -2.73764 -0.00040 0.00000 0.01691 0.01676 -2.72089 D53 0.57915 -0.00021 0.00000 0.01320 0.01310 0.59225 D54 1.75952 0.00093 0.00000 0.01686 0.01714 1.77666 D55 -1.20687 0.00111 0.00000 0.01315 0.01348 -1.19338 D56 0.01673 -0.00015 0.00000 0.00773 0.00769 0.02442 D57 -2.94965 0.00004 0.00000 0.00402 0.00403 -2.94562 D58 -0.10049 0.00023 0.00000 0.05535 0.05527 -0.04522 D59 1.68655 0.00080 0.00000 0.06402 0.06383 1.75039 D60 -1.95088 0.00151 0.00000 0.06565 0.06554 -1.88534 D61 -1.86346 -0.00045 0.00000 0.03004 0.03013 -1.83334 D62 -0.07642 0.00012 0.00000 0.03871 0.03869 -0.03773 D63 2.56933 0.00084 0.00000 0.04034 0.04040 2.60973 D64 1.81040 -0.00104 0.00000 0.01361 0.01362 1.82402 D65 -2.68575 -0.00047 0.00000 0.02229 0.02219 -2.66356 D66 -0.03999 0.00024 0.00000 0.02392 0.02389 -0.01610 D67 2.01616 -0.00080 0.00000 -0.04954 -0.04988 1.96627 D68 -1.12599 -0.00045 0.00000 -0.05059 -0.05085 -1.17684 D69 -2.61586 -0.00032 0.00000 -0.03921 -0.03929 -2.65515 D70 0.52518 0.00003 0.00000 -0.04025 -0.04025 0.48492 D71 0.03179 -0.00023 0.00000 -0.02634 -0.02631 0.00548 D72 -3.11036 0.00011 0.00000 -0.02739 -0.02727 -3.13763 D73 -1.89531 0.00010 0.00000 -0.02138 -0.02094 -1.91624 D74 1.25222 0.00000 0.00000 -0.02371 -0.02333 1.22889 D75 0.03563 -0.00015 0.00000 -0.01379 -0.01390 0.02173 D76 -3.10003 -0.00025 0.00000 -0.01613 -0.01629 -3.11633 D77 2.71486 0.00006 0.00000 -0.01342 -0.01342 2.70143 D78 -0.42081 -0.00004 0.00000 -0.01576 -0.01581 -0.43662 D79 -0.02719 -0.00001 0.00000 0.01396 0.01398 -0.01321 D80 2.95189 -0.00016 0.00000 0.01016 0.01012 2.96200 D81 -2.99356 0.00013 0.00000 0.00956 0.00965 -2.98391 D82 -0.01448 -0.00001 0.00000 0.00576 0.00578 -0.00870 D83 -0.00940 0.00014 0.00000 0.01766 0.01756 0.00815 D84 3.13263 -0.00013 0.00000 0.01849 0.01832 -3.13224 D85 -0.01553 0.00001 0.00000 -0.00284 -0.00269 -0.01822 D86 3.12139 0.00009 0.00000 -0.00101 -0.00081 3.12057 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.249375 0.001800 NO RMS Displacement 0.050961 0.001200 NO Predicted change in Energy=-8.250611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030355 -0.783763 1.455987 2 6 0 1.407457 -1.362149 0.135542 3 6 0 1.394527 1.348977 0.164674 4 6 0 0.973466 0.737313 1.456433 5 1 0 0.049148 -1.206938 1.803213 6 1 0 1.804936 -1.123589 2.199825 7 1 0 -0.061465 1.082856 1.728101 8 1 0 1.657061 1.132980 2.258786 9 6 0 -0.273772 -0.707567 -1.062230 10 1 0 0.059708 -1.368642 -1.866025 11 6 0 -0.259264 0.702446 -1.091937 12 1 0 0.117277 1.323613 -1.907755 13 1 0 1.233580 2.435696 0.074390 14 1 0 1.249059 -2.446641 0.020236 15 6 0 2.332604 0.704216 -0.639642 16 1 0 2.940950 1.271982 -1.358434 17 6 0 2.334633 -0.692148 -0.661696 18 1 0 2.937794 -1.235915 -1.402773 19 6 0 -1.402637 -1.110443 -0.179362 20 6 0 -1.391345 1.168123 -0.246917 21 8 0 -2.049147 0.047118 0.298866 22 8 0 -1.863066 -2.176332 0.196860 23 8 0 -1.848673 2.258688 0.055070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490071 0.000000 3 C 2.519661 2.711314 0.000000 4 C 1.522140 2.518103 1.489988 0.000000 5 H 1.123570 2.156437 3.320777 2.180535 0.000000 6 H 1.126390 2.115695 3.228600 2.169546 1.801954 7 H 2.179538 3.266807 2.152914 1.124405 2.293695 8 H 2.170519 3.285748 2.121528 1.125888 2.875439 9 C 2.836894 2.165563 2.918542 3.160212 2.926502 10 H 3.509986 2.413035 3.645673 4.038406 3.672815 11 C 3.219293 2.923562 2.175339 2.831083 3.481775 12 H 4.073021 3.612886 2.434538 3.520592 4.492173 13 H 3.509277 3.802315 1.102276 2.205041 4.202439 14 H 2.207798 1.102046 3.801149 3.503737 2.481059 15 C 2.881249 2.393047 1.393782 2.498376 3.851522 16 H 3.974598 3.394438 2.171914 3.475678 4.950109 17 C 2.488798 1.394326 2.394343 2.895273 3.400622 18 H 3.466305 2.173540 3.394146 3.990898 4.315491 19 C 2.949666 2.838864 3.740486 3.425769 2.459186 20 C 3.546036 3.792341 2.821915 2.946070 3.452386 21 O 3.393025 3.736418 3.683984 3.309459 2.870289 22 O 3.449135 3.370901 4.800079 4.256967 2.678928 23 O 4.416772 4.870249 3.370154 3.498981 4.320682 6 7 8 9 10 6 H 0.000000 7 H 2.928204 0.000000 8 H 2.262177 1.799297 0.000000 9 C 3.890386 3.322143 4.259680 0.000000 10 H 4.431367 4.352272 5.081704 1.092848 0.000000 11 C 4.293137 2.852447 3.883942 1.410400 2.233911 12 H 5.070425 3.648200 4.446047 2.234619 2.693193 13 H 4.184785 2.498415 2.578370 3.666621 4.429014 14 H 2.609612 4.134202 4.241610 2.552474 2.476817 15 C 3.417877 3.388383 3.006839 2.994145 3.311617 16 H 4.437398 4.310101 3.840830 3.786923 3.941078 17 C 2.941942 3.821395 3.509902 2.639023 2.661453 18 H 3.778187 4.916770 4.545211 3.272503 2.918149 19 C 3.993648 3.201206 4.509907 1.488658 2.247210 20 C 4.631922 2.382551 3.946209 2.330647 3.340994 21 O 4.454004 2.658260 4.330861 2.360950 3.337424 22 O 4.309800 4.026509 5.253035 2.503684 2.933415 23 O 5.421128 2.715829 4.291125 3.539398 4.526593 11 12 13 14 15 11 C 0.000000 12 H 1.092332 0.000000 13 H 2.567695 2.532145 0.000000 14 H 3.664521 4.383252 4.882661 0.000000 15 C 2.631036 2.626678 2.171570 3.396676 0.000000 16 H 3.261405 2.877073 2.514424 4.311772 1.099593 17 C 2.976290 3.245401 3.396697 2.172958 1.396540 18 H 3.751671 3.842071 4.308953 2.518459 2.170883 19 C 2.329520 3.349942 4.425961 2.976030 4.178142 20 C 1.487455 2.249111 2.932612 4.484375 3.773227 21 O 2.359548 3.345445 4.065955 4.144228 4.529052 22 O 3.538438 4.538808 5.556529 3.128832 5.157610 23 O 2.502746 2.931212 3.087392 5.633585 4.514652 16 17 18 19 20 16 H 0.000000 17 C 2.170454 0.000000 18 H 2.508290 1.099399 0.000000 19 C 5.092436 3.791412 4.511299 0.000000 20 C 4.473817 4.185160 5.084963 2.279595 0.000000 21 O 5.398889 4.548266 5.423221 1.409477 1.409693 22 O 6.114604 4.534380 5.146986 1.220515 3.406587 23 O 5.090390 5.169259 6.103099 3.406604 1.220523 21 22 23 21 O 0.000000 22 O 2.233553 0.000000 23 O 2.233981 4.437309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024311 -0.811010 1.408821 2 6 0 1.424568 -1.326717 0.069362 3 6 0 1.317169 1.379393 0.198425 4 6 0 0.914490 0.706118 1.465159 5 1 0 0.057585 -1.280539 1.736529 6 1 0 1.808426 -1.151031 2.142513 7 1 0 -0.132510 1.005247 1.745513 8 1 0 1.581919 1.095320 2.284112 9 6 0 -0.275486 -0.687019 -1.109733 10 1 0 0.082785 -1.305934 -1.936112 11 6 0 -0.310013 0.722781 -1.087358 12 1 0 0.046672 1.386397 -1.878295 13 1 0 1.118701 2.462467 0.147683 14 1 0 1.304314 -2.411044 -0.086458 15 6 0 2.279102 0.797774 -0.625610 16 1 0 2.869073 1.412512 -1.320690 17 6 0 2.329808 -0.595907 -0.699146 18 1 0 2.953356 -1.090625 -1.457512 19 6 0 -1.391804 -1.161215 -0.246557 20 6 0 -1.459697 1.117308 -0.229979 21 8 0 -2.079403 -0.045274 0.271619 22 8 0 -1.815761 -2.255629 0.088369 23 8 0 -1.955462 2.179426 0.110314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207080 0.8802892 0.6750771 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 470.5411607644 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 0.018186 0.007192 0.020164 Ang= 3.22 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) = -0.502910420078E-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 -0.000010536 0.000088051 -0.000121021 2 6 -0.000267473 -0.000025935 0.000541122 3 6 -0.000407756 0.000035162 0.000245732 4 6 -0.000045295 0.000042968 -0.000059870 5 1 -0.000228413 0.000088871 -0.000387871 6 1 -0.000218539 -0.000128713 0.000151809 7 1 0.000244058 0.000049580 0.000438625 8 1 0.000216985 -0.000053023 -0.000169893 9 6 0.000020219 0.000144743 -0.000274535 10 1 0.000189711 0.000002534 0.000068941 11 6 0.000156223 -0.000307544 0.000128044 12 1 -0.000165286 0.000069594 -0.000023168 13 1 -0.000050081 0.000020155 -0.000109442 14 1 0.000084837 -0.000053256 0.000115652 15 6 0.000293418 0.000180410 -0.000234737 16 1 0.000008111 0.000042625 -0.000003968 17 6 0.000265290 -0.000114169 -0.000392874 18 1 0.000019355 -0.000026459 -0.000019010 19 6 0.000049744 -0.000084885 0.000148906 20 6 -0.000097783 0.000103137 -0.000094393 21 8 -0.000024370 -0.000074658 0.000093093 22 8 -0.000065209 -0.000053930 -0.000086706 23 8 0.000032789 0.000054742 0.000045564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541122 RMS 0.000174841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444443 RMS 0.000087845 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05519 0.00105 0.00409 0.00846 0.00882 Eigenvalues --- 0.01238 0.01289 0.01415 0.01995 0.02174 Eigenvalues --- 0.02495 0.02579 0.02903 0.03284 0.03651 Eigenvalues --- 0.03679 0.03791 0.04147 0.04214 0.04414 Eigenvalues --- 0.04544 0.04699 0.04955 0.05261 0.06679 Eigenvalues --- 0.06954 0.07313 0.07818 0.08167 0.08577 Eigenvalues --- 0.09149 0.09777 0.10329 0.10721 0.12420 Eigenvalues --- 0.13796 0.15154 0.16789 0.18122 0.29323 Eigenvalues --- 0.31111 0.32286 0.32367 0.33410 0.36153 Eigenvalues --- 0.36279 0.38403 0.39238 0.39683 0.40871 Eigenvalues --- 0.41625 0.42238 0.42838 0.43243 0.44095 Eigenvalues --- 0.45938 0.49714 0.53201 0.55139 0.68416 Eigenvalues --- 0.76615 1.19467 1.20777 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D52 1 0.55580 0.55325 -0.14896 0.13753 -0.13235 D29 D77 D53 D28 D40 1 0.13091 0.12868 -0.12522 0.12342 0.12031 RFO step: Lambda0=1.061405522D-07 Lambda=-3.80159324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04889749 RMS(Int)= 0.00126802 Iteration 2 RMS(Cart)= 0.00155459 RMS(Int)= 0.00027632 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00027632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81583 -0.00016 0.00000 -0.00221 -0.00223 2.81360 R2 2.87643 -0.00001 0.00000 -0.00103 -0.00107 2.87535 R3 2.12324 0.00005 0.00000 0.00167 0.00167 2.12491 R4 2.12857 -0.00001 0.00000 -0.00066 -0.00066 2.12791 R5 4.09232 -0.00012 0.00000 0.01347 0.01342 4.10574 R6 2.08257 0.00003 0.00000 0.00064 0.00064 2.08320 R7 2.63489 0.00044 0.00000 0.00224 0.00230 2.63720 R8 2.81567 0.00004 0.00000 -0.00139 -0.00140 2.81427 R9 4.11080 0.00006 0.00000 -0.01432 -0.01434 4.09646 R10 2.08300 0.00004 0.00000 0.00013 0.00013 2.08313 R11 2.63387 0.00035 0.00000 0.00369 0.00379 2.63766 R12 2.12482 -0.00010 0.00000 -0.00168 -0.00168 2.12313 R13 2.12762 -0.00001 0.00000 0.00110 0.00110 2.12872 R14 2.06518 0.00001 0.00000 -0.00054 -0.00054 2.06464 R15 2.66527 -0.00006 0.00000 -0.00167 -0.00174 2.66353 R16 2.81316 0.00010 0.00000 -0.00087 -0.00085 2.81230 R17 2.06421 0.00000 0.00000 0.00069 0.00069 2.06490 R18 2.81088 0.00010 0.00000 0.00207 0.00209 2.81298 R19 2.07793 0.00003 0.00000 -0.00034 -0.00034 2.07759 R20 2.63908 0.00021 0.00000 0.00142 0.00160 2.64068 R21 2.07756 0.00004 0.00000 0.00021 0.00021 2.07777 R22 2.66352 0.00002 0.00000 0.00051 0.00046 2.66398 R23 2.30644 0.00004 0.00000 0.00013 0.00013 2.30657 R24 2.66393 0.00010 0.00000 0.00070 0.00065 2.66458 R25 2.30645 0.00005 0.00000 -0.00002 -0.00002 2.30643 A1 1.97970 0.00011 0.00000 0.00300 0.00144 1.98114 A2 1.92695 -0.00007 0.00000 -0.00610 -0.00561 1.92135 A3 1.86927 -0.00007 0.00000 0.00527 0.00572 1.87499 A4 1.92159 -0.00003 0.00000 -0.00180 -0.00138 1.92021 A5 1.90391 0.00000 0.00000 0.00161 0.00208 1.90599 A6 1.85754 0.00005 0.00000 -0.00199 -0.00221 1.85533 A7 1.74805 -0.00005 0.00000 -0.01085 -0.01110 1.73696 A8 2.02453 0.00000 0.00000 -0.00333 -0.00305 2.02147 A9 2.08111 0.00008 0.00000 0.01355 0.01304 2.09415 A10 1.69915 0.00002 0.00000 0.00384 0.00397 1.70312 A11 1.62557 0.00000 0.00000 -0.01054 -0.01039 1.61519 A12 2.10437 -0.00006 0.00000 -0.00307 -0.00300 2.10138 A13 1.73550 -0.00003 0.00000 0.01525 0.01495 1.75045 A14 2.02025 0.00001 0.00000 0.00139 0.00163 2.02188 A15 2.09508 0.00006 0.00000 -0.00810 -0.00858 2.08650 A16 1.70590 0.00003 0.00000 -0.00107 -0.00094 1.70496 A17 1.61164 0.00000 0.00000 0.00467 0.00482 1.61646 A18 2.10258 -0.00007 0.00000 -0.00053 -0.00047 2.10211 A19 1.98167 -0.00003 0.00000 0.00127 -0.00029 1.98138 A20 1.91938 -0.00007 0.00000 0.00010 0.00051 1.91989 A21 1.90572 0.00006 0.00000 -0.00007 0.00041 1.90613 A22 1.92135 0.00010 0.00000 0.00678 0.00728 1.92863 A23 1.87757 -0.00001 0.00000 -0.00782 -0.00737 1.87020 A24 1.85320 -0.00006 0.00000 -0.00063 -0.00085 1.85235 A25 1.55786 -0.00003 0.00000 0.00571 0.00601 1.56387 A26 1.88163 0.00006 0.00000 -0.00732 -0.00801 1.87361 A27 1.75065 -0.00009 0.00000 -0.01545 -0.01520 1.73545 A28 2.19705 0.00004 0.00000 0.00329 0.00341 2.20046 A29 2.09889 -0.00001 0.00000 0.00248 0.00234 2.10124 A30 1.86591 0.00000 0.00000 0.00224 0.00217 1.86808 A31 1.86793 0.00000 0.00000 0.00949 0.00881 1.87674 A32 1.57115 0.00001 0.00000 -0.01008 -0.00979 1.56136 A33 1.72885 0.00000 0.00000 0.01273 0.01297 1.74182 A34 2.19911 0.00003 0.00000 -0.00008 0.00006 2.19917 A35 1.86836 0.00002 0.00000 -0.00116 -0.00122 1.86713 A36 2.10437 -0.00006 0.00000 -0.00398 -0.00407 2.10030 A37 2.10683 0.00001 0.00000 0.00053 0.00070 2.10753 A38 2.06307 -0.00007 0.00000 -0.00279 -0.00314 2.05993 A39 2.10035 0.00007 0.00000 0.00254 0.00272 2.10307 A40 2.06061 -0.00012 0.00000 0.00086 0.00048 2.06109 A41 2.10897 0.00004 0.00000 -0.00241 -0.00223 2.10674 A42 2.10132 0.00007 0.00000 0.00069 0.00087 2.10218 A43 1.90370 0.00002 0.00000 -0.00089 -0.00089 1.90281 A44 2.35353 -0.00004 0.00000 -0.00010 -0.00010 2.35343 A45 2.02595 0.00002 0.00000 0.00099 0.00099 2.02694 A46 1.90301 -0.00001 0.00000 -0.00009 -0.00007 1.90294 A47 2.35389 -0.00002 0.00000 -0.00014 -0.00016 2.35373 A48 2.02629 0.00003 0.00000 0.00024 0.00023 2.02652 A49 1.88356 -0.00003 0.00000 0.00011 0.00004 1.88360 D1 -1.11073 -0.00009 0.00000 -0.06218 -0.06192 -1.17264 D2 -2.91569 -0.00008 0.00000 -0.05970 -0.05959 -2.97528 D3 0.62483 -0.00009 0.00000 -0.07736 -0.07741 0.54742 D4 1.05543 -0.00010 0.00000 -0.06706 -0.06700 0.98843 D5 -0.74954 -0.00008 0.00000 -0.06458 -0.06467 -0.81420 D6 2.79099 -0.00010 0.00000 -0.08224 -0.08249 2.70850 D7 3.07092 -0.00010 0.00000 -0.06963 -0.06935 3.00157 D8 1.26595 -0.00009 0.00000 -0.06714 -0.06702 1.19893 D9 -1.47671 -0.00011 0.00000 -0.08481 -0.08484 -1.56155 D10 -0.06794 0.00016 0.00000 0.10304 0.10302 0.03508 D11 2.09351 0.00022 0.00000 0.11294 0.11278 2.20628 D12 -2.16281 0.00015 0.00000 0.11220 0.11228 -2.05053 D13 -2.23701 0.00019 0.00000 0.11025 0.11039 -2.12661 D14 -0.07556 0.00025 0.00000 0.12015 0.12015 0.04459 D15 1.95131 0.00018 0.00000 0.11941 0.11966 2.07097 D16 2.01387 0.00014 0.00000 0.11273 0.11264 2.12651 D17 -2.10787 0.00020 0.00000 0.12264 0.12240 -1.98547 D18 -0.08099 0.00013 0.00000 0.12190 0.12190 0.04090 D19 -2.94919 -0.00004 0.00000 -0.03423 -0.03449 -2.98368 D20 1.10523 -0.00008 0.00000 -0.03834 -0.03865 1.06658 D21 -0.84339 -0.00006 0.00000 -0.03198 -0.03232 -0.87571 D22 -0.88671 -0.00005 0.00000 -0.03929 -0.03929 -0.92600 D23 -3.11547 -0.00009 0.00000 -0.04340 -0.04346 3.12426 D24 1.21909 -0.00008 0.00000 -0.03704 -0.03712 1.18197 D25 1.23174 -0.00011 0.00000 -0.04382 -0.04371 1.18803 D26 -0.99703 -0.00015 0.00000 -0.04792 -0.04787 -1.04489 D27 -2.94565 -0.00014 0.00000 -0.04156 -0.04153 -2.98718 D28 -0.60739 0.00003 0.00000 0.01111 0.01136 -0.59603 D29 2.70135 0.00004 0.00000 0.01690 0.01713 2.71848 D30 1.19865 -0.00002 0.00000 -0.00512 -0.00537 1.19328 D31 -1.77580 0.00000 0.00000 0.00067 0.00040 -1.77540 D32 2.95173 -0.00001 0.00000 -0.00756 -0.00751 2.94422 D33 -0.02272 0.00001 0.00000 -0.00178 -0.00174 -0.02446 D34 1.19223 -0.00014 0.00000 -0.06342 -0.06364 1.12858 D35 -0.96815 -0.00011 0.00000 -0.06969 -0.06974 -1.03789 D36 -2.98020 -0.00009 0.00000 -0.06816 -0.06842 -3.04862 D37 2.99692 -0.00011 0.00000 -0.05608 -0.05618 2.94075 D38 0.83655 -0.00008 0.00000 -0.06236 -0.06227 0.77427 D39 -1.17550 -0.00006 0.00000 -0.06083 -0.06095 -1.23645 D40 -0.52300 -0.00014 0.00000 -0.07618 -0.07614 -0.59914 D41 -2.68338 -0.00011 0.00000 -0.08245 -0.08223 -2.76561 D42 1.58776 -0.00009 0.00000 -0.08092 -0.08091 1.50685 D43 -1.03743 -0.00002 0.00000 -0.03728 -0.03695 -1.07438 D44 3.01279 -0.00005 0.00000 -0.03555 -0.03528 2.97751 D45 0.90088 0.00001 0.00000 -0.03084 -0.03048 0.87040 D46 -3.09421 -0.00003 0.00000 -0.04213 -0.04208 -3.13628 D47 0.95602 -0.00007 0.00000 -0.04040 -0.04040 0.91561 D48 -1.15589 -0.00001 0.00000 -0.03569 -0.03561 -1.19150 D49 1.07400 0.00004 0.00000 -0.04231 -0.04236 1.03164 D50 -1.15897 0.00000 0.00000 -0.04058 -0.04068 -1.19965 D51 3.01231 0.00006 0.00000 -0.03587 -0.03589 2.97642 D52 -2.72089 0.00001 0.00000 0.01138 0.01114 -2.70974 D53 0.59225 -0.00002 0.00000 0.00924 0.00900 0.60126 D54 1.77666 0.00003 0.00000 -0.00787 -0.00766 1.76900 D55 -1.19338 0.00000 0.00000 -0.01000 -0.00980 -1.20318 D56 0.02442 0.00000 0.00000 -0.00937 -0.00940 0.01502 D57 -2.94562 -0.00003 0.00000 -0.01150 -0.01154 -2.95717 D58 -0.04522 0.00007 0.00000 0.05375 0.05376 0.00853 D59 1.75039 0.00010 0.00000 0.04808 0.04798 1.79837 D60 -1.88534 0.00006 0.00000 0.03613 0.03610 -1.84924 D61 -1.83334 0.00004 0.00000 0.05051 0.05064 -1.78270 D62 -0.03773 0.00007 0.00000 0.04484 0.04486 0.00713 D63 2.60973 0.00003 0.00000 0.03289 0.03298 2.64271 D64 1.82402 0.00000 0.00000 0.03420 0.03423 1.85825 D65 -2.66356 0.00002 0.00000 0.02853 0.02845 -2.63510 D66 -0.01610 -0.00001 0.00000 0.01657 0.01657 0.00048 D67 1.96627 0.00003 0.00000 -0.03144 -0.03195 1.93432 D68 -1.17684 -0.00001 0.00000 -0.03373 -0.03415 -1.21099 D69 -2.65515 -0.00006 0.00000 -0.03342 -0.03348 -2.68863 D70 0.48492 -0.00010 0.00000 -0.03571 -0.03568 0.44924 D71 0.00548 0.00000 0.00000 -0.01792 -0.01782 -0.01233 D72 -3.13763 -0.00004 0.00000 -0.02021 -0.02002 3.12554 D73 -1.91624 0.00001 0.00000 -0.02504 -0.02453 -1.94077 D74 1.22889 -0.00003 0.00000 -0.02580 -0.02540 1.20349 D75 0.02173 0.00002 0.00000 -0.01011 -0.01020 0.01153 D76 -3.11633 -0.00003 0.00000 -0.01088 -0.01107 -3.12739 D77 2.70143 0.00001 0.00000 -0.02002 -0.01993 2.68150 D78 -0.43662 -0.00003 0.00000 -0.02078 -0.02080 -0.45742 D79 -0.01321 0.00005 0.00000 0.02139 0.02138 0.00817 D80 2.96200 0.00004 0.00000 0.01532 0.01531 2.97732 D81 -2.98391 0.00003 0.00000 0.01947 0.01945 -2.96446 D82 -0.00870 0.00001 0.00000 0.01340 0.01339 0.00469 D83 0.00815 0.00001 0.00000 0.01157 0.01139 0.01954 D84 -3.13224 0.00004 0.00000 0.01338 0.01312 -3.11911 D85 -0.01822 -0.00002 0.00000 -0.00118 -0.00102 -0.01925 D86 3.12057 0.00002 0.00000 -0.00058 -0.00034 3.12024 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.206461 0.001800 NO RMS Displacement 0.048866 0.001200 NO Predicted change in Energy=-2.400007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989950 -0.755152 1.456156 2 6 0 1.401551 -1.353102 0.156217 3 6 0 1.399160 1.357259 0.147634 4 6 0 1.014297 0.766222 1.459278 5 1 0 -0.032226 -1.124392 1.744632 6 1 0 1.698253 -1.138567 2.243091 7 1 0 0.019054 1.165810 1.794101 8 1 0 1.766316 1.123381 2.218116 9 6 0 -0.263267 -0.705389 -1.080436 10 1 0 0.098450 -1.344907 -1.889054 11 6 0 -0.267155 0.704078 -1.075433 12 1 0 0.085635 1.350245 -1.882896 13 1 0 1.240679 2.443302 0.044889 14 1 0 1.243275 -2.439436 0.055835 15 6 0 2.330645 0.699242 -0.657086 16 1 0 2.928853 1.254443 -1.393709 17 6 0 2.334888 -0.698111 -0.648405 18 1 0 2.940277 -1.257961 -1.375727 19 6 0 -1.393458 -1.147499 -0.219065 20 6 0 -1.399936 1.132575 -0.209976 21 8 0 -2.046342 -0.011560 0.301213 22 8 0 -1.851689 -2.229462 0.111397 23 8 0 -1.864023 2.208861 0.130438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488892 0.000000 3 C 2.518325 2.710376 0.000000 4 C 1.521571 2.517830 1.489247 0.000000 5 H 1.124456 2.151995 3.279918 2.179692 0.000000 6 H 1.126041 2.118749 3.272544 2.170341 1.800894 7 H 2.178747 3.307397 2.156896 1.123514 2.291311 8 H 2.170763 3.243061 2.115750 1.126468 2.917434 9 C 2.829722 2.172662 2.919989 3.201243 2.865301 10 H 3.511839 2.425134 3.625141 4.062877 3.642716 11 C 3.180975 2.921221 2.167751 2.840905 3.369163 12 H 4.049660 3.632865 2.418357 3.517617 4.392799 13 H 3.504946 3.801442 1.102344 2.205526 4.151850 14 H 2.204968 1.102383 3.801003 3.506896 2.491640 15 C 2.894566 2.395160 1.395788 2.493242 3.831063 16 H 3.989930 3.396206 2.173998 3.470364 4.927071 17 C 2.498257 1.395546 2.394537 2.886271 3.392870 18 H 3.475075 2.173380 3.396327 3.980448 4.311641 19 C 2.939547 2.827576 3.769218 3.503776 2.389475 20 C 3.471464 3.763113 2.830779 2.957895 3.284056 21 O 3.332550 3.702530 3.710626 3.363565 2.716343 22 O 3.472302 3.369508 4.840858 4.359447 2.683110 23 O 4.322969 4.832414 3.372520 3.483066 4.131789 6 7 8 9 10 6 H 0.000000 7 H 2.886426 0.000000 8 H 2.263109 1.798475 0.000000 9 C 3.883431 3.441519 4.282995 0.000000 10 H 4.435828 4.458210 5.073763 1.092560 0.000000 11 C 4.274432 2.920503 3.893364 1.409481 2.234723 12 H 5.081190 3.682222 4.437844 2.234123 2.695189 13 H 4.227441 2.486784 2.596421 3.666396 4.404015 14 H 2.585218 4.185460 4.200320 2.562752 2.508229 15 C 3.491201 3.401390 2.960599 2.980032 3.267871 16 H 4.524068 4.317049 3.796571 3.758817 3.874682 17 C 2.993335 3.847482 3.443552 2.633839 2.638031 18 H 3.827887 4.945302 4.468185 3.264234 2.889125 19 C 3.952337 3.376304 4.591396 1.488205 2.248027 20 C 4.557894 2.455802 3.990096 2.329770 3.346996 21 O 4.366123 2.807272 4.415764 2.360024 3.342936 22 O 4.282086 4.225996 5.363747 2.503268 2.930407 23 O 5.325260 2.720609 4.326203 3.538572 4.534194 11 12 13 14 15 11 C 0.000000 12 H 1.092698 0.000000 13 H 2.559997 2.499051 0.000000 14 H 3.666449 4.411405 4.882751 0.000000 15 C 2.631274 2.639411 2.173141 3.397341 0.000000 16 H 3.258630 2.886585 2.516522 4.311275 1.099416 17 C 2.986488 3.283119 3.398003 2.172507 1.397386 18 H 3.771921 3.899864 4.313482 2.514969 2.172265 19 C 2.330293 3.345860 4.461189 2.949072 4.179864 20 C 1.488563 2.247880 2.959021 4.451571 3.782185 21 O 2.360678 3.342181 4.110542 4.095897 4.536694 22 O 3.539063 4.532629 5.603739 3.102576 5.163312 23 O 2.503694 2.931195 3.114716 5.591738 4.527073 16 17 18 19 20 16 H 0.000000 17 C 2.172726 0.000000 18 H 2.512494 1.099511 0.000000 19 C 5.082469 3.779794 4.486794 0.000000 20 C 4.489375 4.182409 5.090293 2.280102 0.000000 21 O 5.406301 4.535229 5.406664 1.409718 1.410036 22 O 6.103812 4.522141 5.110605 1.220583 3.407441 23 O 5.119141 5.166037 6.112993 3.407160 1.220512 21 22 23 21 O 0.000000 22 O 2.234504 0.000000 23 O 2.234429 4.438381 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 0.951476 -0.752607 1.442235 2 6 0 1.361605 -1.360206 0.146312 3 6 0 1.379496 1.350019 0.124007 4 6 0 0.987188 0.768538 1.437717 5 1 0 -0.074097 -1.112739 1.730169 6 1 0 1.655069 -1.137298 2.232766 7 1 0 -0.005812 1.177239 1.768169 8 1 0 1.740097 1.123923 2.196505 9 6 0 -0.295456 -0.706373 -1.097518 10 1 0 0.063342 -1.352671 -1.902036 11 6 0 -0.288819 0.703091 -1.099657 12 1 0 0.070660 1.342498 -1.909547 13 1 0 1.229376 2.436679 0.015395 14 1 0 1.195445 -2.445824 0.051056 15 6 0 2.307897 0.680989 -0.675177 16 1 0 2.911942 1.227963 -1.413191 17 6 0 2.301673 -0.716294 -0.659416 18 1 0 2.904542 -1.284332 -1.382468 19 6 0 -1.430913 -1.135656 -0.236583 20 6 0 -1.420367 1.144420 -0.239048 21 8 0 -2.076490 0.007752 0.276402 22 8 0 -1.897983 -2.212476 0.098270 23 8 0 -1.877182 2.225854 0.094822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193880 0.8803911 0.6752721 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 470.5044404234 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.015904 -0.000200 0.017125 Ang= 2.68 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) = -0.503657191088E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.000026827 -0.000113328 0.000214573 2 6 0.000959075 0.000335659 -0.001507927 3 6 0.001086148 -0.000203262 -0.000893883 4 6 0.000036547 0.000153104 0.000492220 5 1 0.000303439 0.000018838 0.000467256 6 1 0.000023183 0.000052476 0.000016448 7 1 -0.000519895 0.000109641 -0.000671517 8 1 0.000073067 -0.000136521 0.000042143 9 6 -0.000024955 -0.000843627 0.000107520 10 1 -0.000060107 0.000093678 -0.000061046 11 6 -0.000237812 0.000754476 0.000086907 12 1 -0.000085251 -0.000043993 -0.000095405 13 1 -0.000139482 -0.000111135 -0.000151318 14 1 0.000084442 0.000030494 0.000015153 15 6 -0.000778452 -0.000421935 0.000953119 16 1 0.000073415 -0.000124663 0.000106053 17 6 -0.001094707 0.000306347 0.000744276 18 1 0.000029084 0.000089897 0.000107877 19 6 -0.000131443 0.000226635 -0.000342649 20 6 0.000267382 -0.000320824 0.000517049 21 8 0.000010352 0.000210965 -0.000184740 22 8 0.000012042 0.000126965 0.000039680 23 8 0.000087101 -0.000189888 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507927 RMS 0.000426316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275467 RMS 0.000203310 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05523 0.00190 0.00455 0.00862 0.00877 Eigenvalues --- 0.01238 0.01304 0.01411 0.01994 0.02183 Eigenvalues --- 0.02497 0.02581 0.02904 0.03288 0.03654 Eigenvalues --- 0.03678 0.03815 0.04147 0.04213 0.04416 Eigenvalues --- 0.04542 0.04695 0.04953 0.05261 0.06678 Eigenvalues --- 0.06982 0.07321 0.07819 0.08171 0.08593 Eigenvalues --- 0.09166 0.09763 0.10325 0.10750 0.12420 Eigenvalues --- 0.13797 0.15157 0.16791 0.18118 0.29329 Eigenvalues --- 0.31114 0.32286 0.32367 0.33419 0.36154 Eigenvalues --- 0.36280 0.38406 0.39224 0.39679 0.40872 Eigenvalues --- 0.41664 0.42236 0.42840 0.43246 0.44092 Eigenvalues --- 0.45943 0.49711 0.53211 0.55174 0.68423 Eigenvalues --- 0.76637 1.19467 1.20783 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D29 1 0.55622 0.55271 -0.14857 0.13815 0.13237 D52 D77 D28 D53 D3 1 -0.13172 0.12804 0.12441 -0.12412 -0.12025 RFO step: Lambda0=3.301042935D-07 Lambda=-1.05343004D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252312 RMS(Int)= 0.00011805 Iteration 2 RMS(Cart)= 0.00013868 RMS(Int)= 0.00002587 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81360 0.00052 0.00000 0.00165 0.00165 2.81524 R2 2.87535 -0.00001 0.00000 0.00086 0.00086 2.87621 R3 2.12491 -0.00016 0.00000 -0.00092 -0.00092 2.12399 R4 2.12791 0.00001 0.00000 0.00026 0.00026 2.12817 R5 4.10574 0.00022 0.00000 -0.00403 -0.00403 4.10170 R6 2.08320 -0.00004 0.00000 -0.00019 -0.00019 2.08301 R7 2.63720 -0.00128 0.00000 -0.00225 -0.00224 2.63496 R8 2.81427 -0.00009 0.00000 0.00092 0.00092 2.81519 R9 4.09646 -0.00022 0.00000 0.00502 0.00502 4.10148 R10 2.08313 -0.00008 0.00000 -0.00012 -0.00012 2.08300 R11 2.63766 -0.00109 0.00000 -0.00275 -0.00275 2.63491 R12 2.12313 0.00030 0.00000 0.00092 0.00092 2.12405 R13 2.12872 0.00003 0.00000 -0.00056 -0.00056 2.12816 R14 2.06464 -0.00003 0.00000 0.00004 0.00004 2.06467 R15 2.66353 0.00023 0.00000 0.00109 0.00110 2.66463 R16 2.81230 -0.00018 0.00000 0.00000 0.00000 2.81230 R17 2.06490 0.00002 0.00000 -0.00018 -0.00018 2.06472 R18 2.81298 -0.00019 0.00000 -0.00052 -0.00052 2.81246 R19 2.07759 -0.00009 0.00000 0.00012 0.00012 2.07771 R20 2.64068 -0.00056 0.00000 -0.00100 -0.00099 2.63968 R21 2.07777 -0.00010 0.00000 -0.00005 -0.00005 2.07772 R22 2.66398 0.00002 0.00000 -0.00007 -0.00008 2.66390 R23 2.30657 -0.00011 0.00000 -0.00008 -0.00008 2.30649 R24 2.66458 -0.00024 0.00000 -0.00069 -0.00070 2.66388 R25 2.30643 -0.00020 0.00000 0.00001 0.00001 2.30644 A1 1.98114 -0.00027 0.00000 0.00040 0.00024 1.98138 A2 1.92135 0.00017 0.00000 0.00309 0.00314 1.92448 A3 1.87499 0.00022 0.00000 -0.00198 -0.00193 1.87305 A4 1.92021 0.00006 0.00000 0.00001 0.00005 1.92027 A5 1.90599 -0.00001 0.00000 -0.00088 -0.00083 1.90516 A6 1.85533 -0.00016 0.00000 -0.00080 -0.00083 1.85450 A7 1.73696 0.00004 0.00000 0.00491 0.00488 1.74184 A8 2.02147 -0.00002 0.00000 0.00047 0.00050 2.02197 A9 2.09415 -0.00018 0.00000 -0.00474 -0.00480 2.08935 A10 1.70312 0.00001 0.00000 -0.00010 -0.00010 1.70301 A11 1.61519 0.00005 0.00000 0.00289 0.00293 1.61811 A12 2.10138 0.00017 0.00000 0.00129 0.00129 2.10267 A13 1.75045 0.00001 0.00000 -0.00810 -0.00813 1.74232 A14 2.02188 -0.00002 0.00000 0.00026 0.00027 2.02215 A15 2.08650 -0.00015 0.00000 0.00253 0.00249 2.08898 A16 1.70496 -0.00014 0.00000 -0.00263 -0.00263 1.70233 A17 1.61646 0.00009 0.00000 0.00181 0.00183 1.61829 A18 2.10211 0.00019 0.00000 0.00075 0.00075 2.10286 A19 1.98138 0.00005 0.00000 -0.00008 -0.00024 1.98114 A20 1.91989 0.00019 0.00000 0.00027 0.00031 1.92021 A21 1.90613 -0.00017 0.00000 -0.00101 -0.00096 1.90517 A22 1.92863 -0.00029 0.00000 -0.00448 -0.00442 1.92421 A23 1.87020 0.00000 0.00000 0.00259 0.00264 1.87284 A24 1.85235 0.00023 0.00000 0.00302 0.00300 1.85536 A25 1.56387 0.00015 0.00000 -0.00025 -0.00023 1.56364 A26 1.87361 -0.00021 0.00000 0.00121 0.00118 1.87479 A27 1.73545 0.00020 0.00000 0.00352 0.00352 1.73897 A28 2.20046 -0.00011 0.00000 -0.00171 -0.00170 2.19876 A29 2.10124 0.00012 0.00000 0.00050 0.00049 2.10173 A30 1.86808 -0.00008 0.00000 -0.00083 -0.00084 1.86724 A31 1.87674 0.00004 0.00000 -0.00121 -0.00123 1.87551 A32 1.56136 0.00000 0.00000 0.00298 0.00299 1.56436 A33 1.74182 -0.00009 0.00000 -0.00357 -0.00356 1.73826 A34 2.19917 -0.00012 0.00000 -0.00055 -0.00054 2.19863 A35 1.86713 0.00000 0.00000 0.00023 0.00023 1.86736 A36 2.10030 0.00015 0.00000 0.00100 0.00100 2.10130 A37 2.10753 -0.00001 0.00000 0.00045 0.00046 2.10799 A38 2.05993 0.00024 0.00000 0.00155 0.00152 2.06145 A39 2.10307 -0.00023 0.00000 -0.00202 -0.00200 2.10107 A40 2.06109 0.00030 0.00000 0.00043 0.00040 2.06149 A41 2.10674 -0.00008 0.00000 0.00112 0.00114 2.10788 A42 2.10218 -0.00020 0.00000 -0.00096 -0.00094 2.10124 A43 1.90281 -0.00001 0.00000 0.00047 0.00048 1.90329 A44 2.35343 0.00009 0.00000 0.00019 0.00019 2.35362 A45 2.02694 -0.00008 0.00000 -0.00067 -0.00067 2.02627 A46 1.90294 0.00002 0.00000 0.00022 0.00023 1.90317 A47 2.35373 0.00002 0.00000 -0.00014 -0.00014 2.35359 A48 2.02652 -0.00004 0.00000 -0.00009 -0.00009 2.02643 A49 1.88360 0.00006 0.00000 -0.00003 -0.00004 1.88356 D1 -1.17264 -0.00001 0.00000 0.01958 0.01959 -1.15305 D2 -2.97528 -0.00003 0.00000 0.01693 0.01694 -2.95834 D3 0.54742 0.00003 0.00000 0.02478 0.02477 0.57219 D4 0.98843 0.00001 0.00000 0.02226 0.02226 1.01068 D5 -0.81420 -0.00001 0.00000 0.01961 0.01960 -0.79460 D6 2.70850 0.00005 0.00000 0.02745 0.02743 2.73593 D7 3.00157 0.00002 0.00000 0.02182 0.02184 3.02340 D8 1.19893 0.00000 0.00000 0.01917 0.01918 1.21812 D9 -1.56155 0.00006 0.00000 0.02701 0.02701 -1.53454 D10 0.03508 -0.00015 0.00000 -0.03307 -0.03307 0.00201 D11 2.20628 -0.00034 0.00000 -0.03881 -0.03883 2.16745 D12 -2.05053 -0.00006 0.00000 -0.03560 -0.03559 -2.08612 D13 -2.12661 -0.00022 0.00000 -0.03742 -0.03740 -2.16402 D14 0.04459 -0.00042 0.00000 -0.04316 -0.04316 0.00143 D15 2.07097 -0.00014 0.00000 -0.03995 -0.03992 2.03104 D16 2.12651 -0.00005 0.00000 -0.03594 -0.03596 2.09055 D17 -1.98547 -0.00025 0.00000 -0.04169 -0.04171 -2.02719 D18 0.04090 0.00003 0.00000 -0.03847 -0.03847 0.00243 D19 -2.98368 0.00001 0.00000 0.00268 0.00265 -2.98103 D20 1.06658 0.00012 0.00000 0.00433 0.00429 1.07087 D21 -0.87571 0.00018 0.00000 0.00346 0.00343 -0.87228 D22 -0.92600 0.00000 0.00000 0.00432 0.00432 -0.92168 D23 3.12426 0.00010 0.00000 0.00597 0.00596 3.13021 D24 1.18197 0.00017 0.00000 0.00510 0.00510 1.18706 D25 1.18803 0.00018 0.00000 0.00615 0.00616 1.19419 D26 -1.04489 0.00028 0.00000 0.00780 0.00779 -1.03710 D27 -2.98718 0.00035 0.00000 0.00694 0.00693 -2.98025 D28 -0.59603 -0.00002 0.00000 -0.00314 -0.00311 -0.59914 D29 2.71848 -0.00010 0.00000 -0.00694 -0.00692 2.71156 D30 1.19328 0.00002 0.00000 0.00350 0.00349 1.19677 D31 -1.77540 -0.00006 0.00000 -0.00029 -0.00031 -1.77572 D32 2.94422 0.00009 0.00000 0.00533 0.00534 2.94956 D33 -0.02446 0.00001 0.00000 0.00153 0.00154 -0.02292 D34 1.12858 0.00024 0.00000 0.02173 0.02172 1.15030 D35 -1.03789 0.00018 0.00000 0.02492 0.02492 -1.01297 D36 -3.04862 0.00006 0.00000 0.02220 0.02218 -3.02643 D37 2.94075 0.00007 0.00000 0.01438 0.01437 2.95512 D38 0.77427 0.00001 0.00000 0.01757 0.01757 0.79185 D39 -1.23645 -0.00011 0.00000 0.01485 0.01484 -1.22162 D40 -0.59914 0.00017 0.00000 0.02379 0.02379 -0.57535 D41 -2.76561 0.00011 0.00000 0.02698 0.02699 -2.73862 D42 1.50685 -0.00001 0.00000 0.02426 0.02426 1.53110 D43 -1.07438 -0.00018 0.00000 0.00219 0.00224 -1.07214 D44 2.97751 -0.00006 0.00000 0.00190 0.00194 2.97945 D45 0.87040 -0.00020 0.00000 0.00062 0.00067 0.87106 D46 -3.13628 -0.00012 0.00000 0.00467 0.00468 -3.13161 D47 0.91561 0.00000 0.00000 0.00438 0.00437 0.91998 D48 -1.19150 -0.00014 0.00000 0.00310 0.00310 -1.18840 D49 1.03164 -0.00032 0.00000 0.00393 0.00393 1.03557 D50 -1.19965 -0.00019 0.00000 0.00363 0.00362 -1.19603 D51 2.97642 -0.00034 0.00000 0.00236 0.00235 2.97877 D52 -2.70974 0.00006 0.00000 -0.00155 -0.00157 -2.71132 D53 0.60126 0.00009 0.00000 -0.00122 -0.00125 0.60001 D54 1.76900 0.00002 0.00000 0.00635 0.00636 1.77536 D55 -1.20318 0.00005 0.00000 0.00668 0.00668 -1.19650 D56 0.01502 0.00010 0.00000 0.00821 0.00820 0.02322 D57 -2.95717 0.00014 0.00000 0.00854 0.00853 -2.94864 D58 0.00853 -0.00001 0.00000 -0.00764 -0.00764 0.00089 D59 1.79837 -0.00003 0.00000 -0.00493 -0.00493 1.79343 D60 -1.84924 0.00008 0.00000 -0.00322 -0.00322 -1.85246 D61 -1.78270 0.00002 0.00000 -0.00747 -0.00747 -1.79018 D62 0.00713 -0.00001 0.00000 -0.00477 -0.00477 0.00236 D63 2.64271 0.00011 0.00000 -0.00306 -0.00305 2.63966 D64 1.85825 0.00010 0.00000 -0.00353 -0.00354 1.85471 D65 -2.63510 0.00007 0.00000 -0.00083 -0.00083 -2.63594 D66 0.00048 0.00019 0.00000 0.00088 0.00088 0.00136 D67 1.93432 -0.00030 0.00000 0.00364 0.00362 1.93794 D68 -1.21099 -0.00017 0.00000 0.00407 0.00405 -1.20694 D69 -2.68863 0.00002 0.00000 0.00559 0.00558 -2.68305 D70 0.44924 0.00015 0.00000 0.00601 0.00601 0.45525 D71 -0.01233 -0.00013 0.00000 0.00119 0.00119 -0.01114 D72 3.12554 0.00000 0.00000 0.00161 0.00162 3.12716 D73 -1.94077 -0.00019 0.00000 -0.00001 0.00001 -1.94077 D74 1.20349 -0.00004 0.00000 0.00014 0.00016 1.20365 D75 0.01153 -0.00019 0.00000 -0.00268 -0.00268 0.00885 D76 -3.12739 -0.00003 0.00000 -0.00252 -0.00253 -3.12992 D77 2.68150 -0.00017 0.00000 -0.00161 -0.00160 2.67990 D78 -0.45742 -0.00002 0.00000 -0.00145 -0.00145 -0.45887 D79 0.00817 -0.00008 0.00000 -0.00801 -0.00801 0.00016 D80 2.97732 0.00001 0.00000 -0.00401 -0.00401 2.97331 D81 -2.96446 -0.00007 0.00000 -0.00793 -0.00794 -2.97240 D82 0.00469 0.00002 0.00000 -0.00393 -0.00393 0.00075 D83 0.01954 0.00001 0.00000 -0.00286 -0.00287 0.01667 D84 -3.11911 -0.00009 0.00000 -0.00320 -0.00321 -3.12233 D85 -0.01925 0.00010 0.00000 0.00342 0.00343 -0.01582 D86 3.12024 -0.00002 0.00000 0.00330 0.00331 3.12355 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.061956 0.001800 NO RMS Displacement 0.012526 0.001200 NO Predicted change in Energy=-5.373797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000618 -0.759927 1.456595 2 6 0 1.400937 -1.355212 0.150925 3 6 0 1.401072 1.355736 0.149484 4 6 0 1.002149 0.762099 1.456296 5 1 0 -0.009462 -1.143697 1.766057 6 1 0 1.729380 -1.130082 2.231300 7 1 0 -0.006764 1.147970 1.767064 8 1 0 1.733530 1.131097 2.229077 9 6 0 -0.266154 -0.705618 -1.077908 10 1 0 0.090439 -1.347328 -1.887091 11 6 0 -0.266411 0.704444 -1.077705 12 1 0 0.088078 1.346414 -1.887640 13 1 0 1.241439 2.441461 0.045867 14 1 0 1.242111 -2.441216 0.048979 15 6 0 2.333736 0.698245 -0.651774 16 1 0 2.938775 1.253898 -1.382548 17 6 0 2.333731 -0.698616 -0.650955 18 1 0 2.939257 -1.255295 -1.380551 19 6 0 -1.396975 -1.140689 -0.213780 20 6 0 -1.396237 1.139045 -0.211902 21 8 0 -2.047084 -0.001029 0.301696 22 8 0 -1.857688 -2.219735 0.122560 23 8 0 -1.855292 2.217917 0.127163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.518916 2.710948 0.000000 4 C 1.522027 2.519133 1.489732 0.000000 5 H 1.123970 2.154673 3.293947 2.179763 0.000000 6 H 1.126178 2.118141 3.258994 2.170218 1.800058 7 H 2.179743 3.295368 2.154469 1.124001 2.291668 8 H 2.170221 3.257463 2.117947 1.126174 2.902946 9 C 2.833967 2.170529 2.921526 3.191391 2.888935 10 H 3.514783 2.423009 3.629318 4.056986 3.660183 11 C 3.189423 2.920918 2.170408 2.834383 3.401269 12 H 4.056268 3.630169 2.423616 3.515517 4.422632 13 H 3.506712 3.801473 1.102278 2.206088 4.168592 14 H 2.206000 1.102281 3.801607 3.507043 2.489649 15 C 2.889410 2.393977 1.394335 2.494226 3.837869 16 H 3.984053 3.394693 2.173021 3.471516 4.935006 17 C 2.494538 1.394358 2.393933 2.889171 3.395674 18 H 3.471758 2.172977 3.394776 3.983712 4.313762 19 C 2.946792 2.829724 3.767382 3.487915 2.417634 20 C 3.483517 3.765255 2.828868 2.945713 3.323609 21 O 3.346372 3.707478 3.708606 3.348624 2.757163 22 O 3.475716 3.371475 4.837793 4.341527 2.697199 23 O 4.334878 4.834340 3.368644 3.471450 4.170553 6 7 8 9 10 6 H 0.000000 7 H 2.901591 0.000000 8 H 2.261184 1.800657 0.000000 9 C 3.887568 3.405428 4.278832 0.000000 10 H 4.437845 4.425925 5.077910 1.092578 0.000000 11 C 4.277638 2.890821 3.888007 1.410062 2.234327 12 H 5.078639 3.661317 4.438607 2.234274 2.693743 13 H 4.215462 2.488704 2.593378 3.666035 4.406364 14 H 2.592109 4.170583 4.213756 2.560671 2.504257 15 C 3.467008 3.395729 2.974376 2.985272 3.277614 16 H 4.495097 4.313639 3.809400 3.768830 3.890239 17 C 2.976374 3.838570 3.464488 2.634718 2.642199 18 H 3.811161 4.935808 4.491999 3.266251 2.894964 19 C 3.968958 3.330824 4.574781 1.488207 2.248349 20 C 4.570302 2.418062 3.969116 2.330201 3.346419 21 O 4.388601 2.762319 4.391987 2.360395 3.342501 22 O 4.301301 4.179922 5.344374 2.503329 2.931722 23 O 5.337262 2.692790 4.298705 3.539013 4.533659 11 12 13 14 15 11 C 0.000000 12 H 1.092603 0.000000 13 H 2.559932 2.503562 0.000000 14 H 3.666092 4.407769 4.882678 0.000000 15 C 2.634809 2.643950 2.172238 3.396898 0.000000 16 H 3.266197 2.896576 2.516272 4.310662 1.099478 17 C 2.985202 3.279405 3.396873 2.172141 1.396861 18 H 3.769429 3.892975 4.310830 2.516002 2.171195 19 C 2.330034 3.345575 4.456505 2.953842 4.182311 20 C 1.488288 2.248175 2.952976 4.455020 3.781599 21 O 2.360346 3.341812 4.104337 4.103313 4.537584 22 O 3.538873 4.532585 5.597965 3.108572 5.165485 23 O 2.503368 2.931832 3.105853 5.595314 4.523727 16 17 18 19 20 16 H 0.000000 17 C 2.171087 0.000000 18 H 2.509194 1.099483 0.000000 19 C 5.089086 3.782158 4.491925 0.000000 20 C 4.491763 4.181200 5.088724 2.279735 0.000000 21 O 5.410204 4.537148 5.409873 1.409674 1.409664 22 O 6.110445 4.525497 5.118610 1.220541 3.406788 23 O 5.117777 5.163289 6.109346 3.406837 1.220517 21 22 23 21 O 0.000000 22 O 2.233969 0.000000 23 O 2.234048 4.437656 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 0.965007 -0.759395 1.440165 2 6 0 1.368745 -1.356945 0.136584 3 6 0 1.373126 1.353995 0.131747 4 6 0 0.968920 0.762626 1.437964 5 1 0 -0.046698 -1.141198 1.746736 6 1 0 1.690603 -1.129711 2.217760 7 1 0 -0.040418 1.150461 1.744882 8 1 0 1.698298 1.131454 2.212717 9 6 0 -0.293222 -0.706297 -1.098616 10 1 0 0.065063 -1.349581 -1.905800 11 6 0 -0.291273 0.703762 -1.100180 12 1 0 0.066917 1.344159 -1.909732 13 1 0 1.215538 2.439836 0.026239 14 1 0 1.208561 -2.442828 0.035469 15 6 0 2.307426 0.694042 -0.665571 16 1 0 2.915766 1.247831 -1.395018 17 6 0 2.305233 -0.702815 -0.663002 18 1 0 2.912316 -1.261355 -1.389876 19 6 0 -1.427596 -1.138517 -0.237720 20 6 0 -1.423299 1.141214 -0.238695 21 8 0 -2.077636 0.002804 0.274156 22 8 0 -1.891116 -2.216418 0.098433 23 8 0 -1.881793 2.221227 0.097484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200014 0.8805893 0.6752699 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 470.5364581989 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001528 0.000286 -0.001942 Ang= -0.29 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) = -0.504193785680E-01 A.U. after 13 cycles NFock= 12 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 0.000038235 -0.000044820 0.000038316 2 6 0.000033509 -0.000034181 0.000028431 3 6 0.000023831 0.000058048 -0.000024149 4 6 -0.000016980 -0.000000684 -0.000031512 5 1 -0.000053198 -0.000018662 -0.000054746 6 1 0.000030251 0.000008298 -0.000011710 7 1 -0.000003326 0.000015647 -0.000005023 8 1 -0.000022008 0.000005643 0.000009885 9 6 -0.000056784 0.000014200 -0.000015636 10 1 -0.000042309 -0.000005357 -0.000013802 11 6 -0.000074498 0.000057523 0.000002304 12 1 0.000033172 0.000003480 0.000030100 13 1 0.000013431 -0.000015250 0.000009865 14 1 -0.000018070 0.000021721 -0.000009543 15 6 -0.000021996 -0.000093035 -0.000045121 16 1 0.000010220 0.000017438 0.000015475 17 6 0.000003824 0.000062843 0.000064385 18 1 -0.000004085 -0.000002361 0.000003385 19 6 0.000037578 0.000008411 0.000053992 20 6 0.000045901 -0.000113386 -0.000033264 21 8 0.000023939 0.000016381 -0.000017029 22 8 0.000032509 0.000033527 0.000001538 23 8 -0.000013148 0.000004576 0.000003860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113386 RMS 0.000034881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068472 RMS 0.000019465 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 4 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05520 0.00175 0.00445 0.00838 0.00888 Eigenvalues --- 0.01188 0.01244 0.01448 0.02000 0.02153 Eigenvalues --- 0.02497 0.02591 0.02951 0.03295 0.03669 Eigenvalues --- 0.03686 0.03787 0.04146 0.04230 0.04459 Eigenvalues --- 0.04544 0.04693 0.04958 0.05246 0.06741 Eigenvalues --- 0.06993 0.07312 0.07816 0.08170 0.08724 Eigenvalues --- 0.09275 0.09775 0.10326 0.11076 0.12398 Eigenvalues --- 0.13800 0.15138 0.16794 0.18067 0.29335 Eigenvalues --- 0.31114 0.32287 0.32368 0.33422 0.36157 Eigenvalues --- 0.36283 0.38411 0.39231 0.39681 0.40876 Eigenvalues --- 0.41667 0.42237 0.42839 0.43247 0.44094 Eigenvalues --- 0.45948 0.49715 0.53167 0.55149 0.68430 Eigenvalues --- 0.76599 1.19468 1.20793 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D29 1 0.55950 0.54973 -0.14940 0.13609 0.13339 D52 D77 D28 D53 D40 1 -0.13228 0.12955 0.12434 -0.12378 0.11956 RFO step: Lambda0=8.856478266D-09 Lambda=-1.19209591D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183780 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000185 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 2.81524 -0.00005 0.00000 0.00002 0.00002 2.81526 R2 2.87621 0.00002 0.00000 0.00013 0.00013 2.87634 R3 2.12399 0.00004 0.00000 0.00011 0.00011 2.12411 R4 2.12817 0.00001 0.00000 -0.00003 -0.00003 2.12814 R5 4.10170 0.00001 0.00000 -0.00018 -0.00018 4.10153 R6 2.08301 -0.00002 0.00000 -0.00007 -0.00007 2.08294 R7 2.63496 0.00000 0.00000 0.00000 0.00000 2.63496 R8 2.81519 0.00000 0.00000 0.00011 0.00011 2.81530 R9 4.10148 -0.00001 0.00000 -0.00035 -0.00035 4.10113 R10 2.08300 -0.00002 0.00000 -0.00004 -0.00004 2.08296 R11 2.63491 0.00002 0.00000 0.00008 0.00008 2.63499 R12 2.12405 0.00001 0.00000 0.00004 0.00004 2.12409 R13 2.12816 -0.00001 0.00000 -0.00003 -0.00003 2.12814 R14 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06466 R15 2.66463 -0.00002 0.00000 0.00011 0.00011 2.66474 R16 2.81230 -0.00005 0.00000 0.00003 0.00003 2.81233 R17 2.06472 -0.00001 0.00000 -0.00004 -0.00004 2.06468 R18 2.81246 -0.00007 0.00000 -0.00017 -0.00017 2.81229 R19 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R20 2.63968 -0.00003 0.00000 -0.00018 -0.00018 2.63950 R21 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R22 2.66390 -0.00003 0.00000 -0.00010 -0.00010 2.66380 R23 2.30649 -0.00004 0.00000 -0.00002 -0.00002 2.30647 R24 2.66388 -0.00003 0.00000 -0.00010 -0.00010 2.66378 R25 2.30644 0.00001 0.00000 0.00004 0.00004 2.30648 A1 1.98138 0.00000 0.00000 -0.00017 -0.00017 1.98121 A2 1.92448 -0.00004 0.00000 -0.00042 -0.00042 1.92406 A3 1.87305 0.00000 0.00000 -0.00008 -0.00008 1.87298 A4 1.92027 0.00002 0.00000 0.00006 0.00006 1.92033 A5 1.90516 -0.00001 0.00000 -0.00003 -0.00003 1.90513 A6 1.85450 0.00002 0.00000 0.00070 0.00070 1.85520 A7 1.74184 -0.00004 0.00000 -0.00026 -0.00026 1.74158 A8 2.02197 -0.00001 0.00000 0.00013 0.00013 2.02210 A9 2.08935 0.00000 0.00000 -0.00035 -0.00035 2.08900 A10 1.70301 0.00000 0.00000 -0.00039 -0.00039 1.70262 A11 1.61811 0.00003 0.00000 0.00073 0.00073 1.61884 A12 2.10267 0.00001 0.00000 0.00018 0.00018 2.10285 A13 1.74232 -0.00005 0.00000 -0.00049 -0.00049 1.74183 A14 2.02215 0.00000 0.00000 -0.00010 -0.00010 2.02205 A15 2.08898 -0.00001 0.00000 0.00008 0.00008 2.08906 A16 1.70233 0.00001 0.00000 0.00046 0.00046 1.70280 A17 1.61829 0.00003 0.00000 0.00024 0.00024 1.61854 A18 2.10286 0.00001 0.00000 -0.00006 -0.00006 2.10280 A19 1.98114 0.00000 0.00000 0.00015 0.00015 1.98129 A20 1.92021 0.00002 0.00000 0.00010 0.00010 1.92031 A21 1.90517 -0.00001 0.00000 -0.00006 -0.00006 1.90511 A22 1.92421 -0.00002 0.00000 -0.00008 -0.00008 1.92413 A23 1.87284 0.00001 0.00000 0.00022 0.00022 1.87306 A24 1.85536 -0.00001 0.00000 -0.00038 -0.00038 1.85498 A25 1.56364 0.00002 0.00000 0.00050 0.00050 1.56414 A26 1.87479 0.00000 0.00000 0.00038 0.00038 1.87518 A27 1.73897 -0.00005 0.00000 -0.00063 -0.00062 1.73835 A28 2.19876 -0.00001 0.00000 0.00005 0.00005 2.19881 A29 2.10173 0.00000 0.00000 -0.00018 -0.00018 2.10155 A30 1.86724 0.00001 0.00000 -0.00006 -0.00006 1.86719 A31 1.87551 0.00000 0.00000 -0.00034 -0.00034 1.87517 A32 1.56436 0.00000 0.00000 0.00008 0.00008 1.56444 A33 1.73826 -0.00001 0.00000 -0.00043 -0.00043 1.73783 A34 2.19863 0.00000 0.00000 0.00009 0.00009 2.19872 A35 1.86736 -0.00002 0.00000 -0.00005 -0.00005 1.86731 A36 2.10130 0.00002 0.00000 0.00031 0.00031 2.10161 A37 2.10799 -0.00001 0.00000 -0.00024 -0.00024 2.10775 A38 2.06145 -0.00001 0.00000 0.00007 0.00007 2.06153 A39 2.10107 0.00002 0.00000 0.00026 0.00026 2.10133 A40 2.06149 0.00002 0.00000 0.00005 0.00005 2.06153 A41 2.10788 -0.00001 0.00000 -0.00006 -0.00006 2.10782 A42 2.10124 -0.00001 0.00000 0.00000 0.00000 2.10124 A43 1.90329 -0.00001 0.00000 0.00004 0.00004 1.90334 A44 2.35362 0.00000 0.00000 -0.00007 -0.00007 2.35354 A45 2.02627 0.00001 0.00000 0.00003 0.00003 2.02630 A46 1.90317 0.00002 0.00000 0.00012 0.00012 1.90329 A47 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A48 2.02643 -0.00002 0.00000 -0.00011 -0.00011 2.02631 A49 1.88356 -0.00001 0.00000 -0.00005 -0.00005 1.88351 D1 -1.15305 -0.00001 0.00000 0.00148 0.00148 -1.15157 D2 -2.95834 0.00001 0.00000 0.00203 0.00203 -2.95630 D3 0.57219 -0.00001 0.00000 0.00209 0.00209 0.57429 D4 1.01068 -0.00002 0.00000 0.00111 0.00111 1.01180 D5 -0.79460 0.00001 0.00000 0.00166 0.00166 -0.79294 D6 2.73593 -0.00001 0.00000 0.00173 0.00172 2.73765 D7 3.02340 -0.00001 0.00000 0.00168 0.00168 3.02508 D8 1.21812 0.00002 0.00000 0.00223 0.00223 1.22035 D9 -1.53454 0.00000 0.00000 0.00229 0.00229 -1.53224 D10 0.00201 0.00000 0.00000 -0.00253 -0.00253 -0.00052 D11 2.16745 -0.00001 0.00000 -0.00244 -0.00244 2.16501 D12 -2.08612 -0.00001 0.00000 -0.00287 -0.00287 -2.08898 D13 -2.16402 0.00003 0.00000 -0.00189 -0.00189 -2.16591 D14 0.00143 0.00002 0.00000 -0.00181 -0.00181 -0.00038 D15 2.03104 0.00002 0.00000 -0.00224 -0.00223 2.02881 D16 2.09055 -0.00001 0.00000 -0.00276 -0.00276 2.08780 D17 -2.02719 -0.00001 0.00000 -0.00267 -0.00267 -2.02986 D18 0.00243 -0.00002 0.00000 -0.00310 -0.00310 -0.00067 D19 -2.98103 0.00002 0.00000 0.00202 0.00202 -2.97901 D20 1.07087 0.00002 0.00000 0.00168 0.00168 1.07255 D21 -0.87228 0.00002 0.00000 0.00188 0.00188 -0.87040 D22 -0.92168 0.00000 0.00000 0.00199 0.00199 -0.91969 D23 3.13021 0.00000 0.00000 0.00165 0.00165 3.13186 D24 1.18706 0.00001 0.00000 0.00185 0.00185 1.18891 D25 1.19419 0.00002 0.00000 0.00225 0.00225 1.19644 D26 -1.03710 0.00002 0.00000 0.00191 0.00191 -1.03519 D27 -2.98025 0.00002 0.00000 0.00211 0.00211 -2.97814 D28 -0.59914 0.00000 0.00000 -0.00065 -0.00065 -0.59979 D29 2.71156 0.00001 0.00000 -0.00057 -0.00057 2.71099 D30 1.19677 -0.00003 0.00000 -0.00058 -0.00058 1.19619 D31 -1.77572 -0.00002 0.00000 -0.00050 -0.00050 -1.77622 D32 2.94956 -0.00001 0.00000 -0.00056 -0.00056 2.94900 D33 -0.02292 0.00000 0.00000 -0.00049 -0.00049 -0.02341 D34 1.15030 0.00002 0.00000 0.00185 0.00185 1.15215 D35 -1.01297 0.00001 0.00000 0.00166 0.00166 -1.01131 D36 -3.02643 0.00002 0.00000 0.00203 0.00203 -3.02441 D37 2.95512 0.00001 0.00000 0.00209 0.00209 2.95721 D38 0.79185 -0.00001 0.00000 0.00190 0.00190 0.79375 D39 -1.22162 0.00000 0.00000 0.00227 0.00227 -1.21935 D40 -0.57535 0.00002 0.00000 0.00184 0.00184 -0.57351 D41 -2.73862 0.00000 0.00000 0.00165 0.00165 -2.73696 D42 1.53110 0.00001 0.00000 0.00202 0.00202 1.53312 D43 -1.07214 -0.00001 0.00000 0.00134 0.00134 -1.07080 D44 2.97945 -0.00001 0.00000 0.00129 0.00129 2.98074 D45 0.87106 -0.00004 0.00000 0.00101 0.00100 0.87207 D46 -3.13161 0.00000 0.00000 0.00144 0.00144 -3.13017 D47 0.91998 0.00000 0.00000 0.00139 0.00139 0.92138 D48 -1.18840 -0.00002 0.00000 0.00110 0.00110 -1.18730 D49 1.03557 -0.00002 0.00000 0.00140 0.00140 1.03696 D50 -1.19603 -0.00002 0.00000 0.00135 0.00135 -1.19468 D51 2.97877 -0.00004 0.00000 0.00106 0.00106 2.97983 D52 -2.71132 -0.00001 0.00000 0.00033 0.00033 -2.71098 D53 0.60001 -0.00002 0.00000 -0.00033 -0.00033 0.59968 D54 1.77536 0.00003 0.00000 0.00075 0.00075 1.77611 D55 -1.19650 0.00002 0.00000 0.00008 0.00008 -1.19642 D56 0.02322 0.00000 0.00000 0.00007 0.00007 0.02329 D57 -2.94864 -0.00001 0.00000 -0.00060 -0.00060 -2.94924 D58 0.00089 0.00001 0.00000 -0.00191 -0.00191 -0.00102 D59 1.79343 0.00001 0.00000 -0.00203 -0.00203 1.79140 D60 -1.85246 0.00002 0.00000 -0.00126 -0.00126 -1.85372 D61 -1.79018 -0.00002 0.00000 -0.00291 -0.00291 -1.79309 D62 0.00236 -0.00002 0.00000 -0.00304 -0.00304 -0.00067 D63 2.63966 0.00000 0.00000 -0.00227 -0.00227 2.63739 D64 1.85471 -0.00004 0.00000 -0.00248 -0.00248 1.85223 D65 -2.63594 -0.00004 0.00000 -0.00260 -0.00260 -2.63854 D66 0.00136 -0.00002 0.00000 -0.00183 -0.00183 -0.00047 D67 1.93794 0.00001 0.00000 0.00175 0.00175 1.93970 D68 -1.20694 0.00001 0.00000 0.00214 0.00214 -1.20480 D69 -2.68305 0.00001 0.00000 0.00193 0.00193 -2.68112 D70 0.45525 0.00000 0.00000 0.00232 0.00232 0.45757 D71 -0.01114 0.00002 0.00000 0.00160 0.00160 -0.00954 D72 3.12716 0.00002 0.00000 0.00199 0.00199 3.12915 D73 -1.94077 0.00003 0.00000 0.00205 0.00205 -1.93872 D74 1.20365 0.00001 0.00000 0.00224 0.00224 1.20588 D75 0.00885 0.00002 0.00000 0.00149 0.00149 0.01034 D76 -3.12992 0.00000 0.00000 0.00168 0.00168 -3.12824 D77 2.67990 0.00002 0.00000 0.00214 0.00214 2.68205 D78 -0.45887 0.00001 0.00000 0.00233 0.00233 -0.45653 D79 0.00016 0.00001 0.00000 -0.00028 -0.00028 -0.00012 D80 2.97331 0.00000 0.00000 -0.00036 -0.00036 2.97294 D81 -2.97240 0.00000 0.00000 -0.00090 -0.00090 -2.97330 D82 0.00075 -0.00001 0.00000 -0.00098 -0.00098 -0.00023 D83 0.01667 -0.00001 0.00000 -0.00066 -0.00066 0.01601 D84 -3.12233 -0.00001 0.00000 -0.00097 -0.00097 -3.12329 D85 -0.01582 -0.00001 0.00000 -0.00048 -0.00048 -0.01630 D86 3.12355 0.00001 0.00000 -0.00063 -0.00063 3.12291 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010635 0.001800 NO RMS Displacement 0.001838 0.001200 NO Predicted change in Energy=-5.916076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001212 -0.761206 1.456082 2 6 0 1.401230 -1.355633 0.149917 3 6 0 1.400585 1.355384 0.149697 4 6 0 1.000476 0.760889 1.455824 5 1 0 -0.008232 -1.146575 1.765846 6 1 0 1.731425 -1.130256 2.229924 7 1 0 -0.009457 1.145364 1.765074 8 1 0 1.729815 1.130891 2.230033 9 6 0 -0.266591 -0.705493 -1.077470 10 1 0 0.088017 -1.348060 -1.886836 11 6 0 -0.266194 0.704627 -1.078403 12 1 0 0.089347 1.345842 -1.888445 13 1 0 1.241317 2.441213 0.046857 14 1 0 1.242185 -2.441485 0.047067 15 6 0 2.333904 0.698406 -0.651292 16 1 0 2.939678 1.254833 -1.380884 17 6 0 2.334178 -0.698358 -0.651232 18 1 0 2.940034 -1.254521 -1.380948 19 6 0 -1.396234 -1.139264 -0.211122 20 6 0 -1.395942 1.140346 -0.213215 21 8 0 -2.046240 0.001105 0.302774 22 8 0 -1.855827 -2.217845 0.128188 23 8 0 -1.855501 2.219676 0.123772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489773 0.000000 3 C 2.519146 2.711017 0.000000 4 C 1.522095 2.519059 1.489792 0.000000 5 H 1.124028 2.154417 3.294921 2.179913 0.000000 6 H 1.126162 2.118077 3.258099 2.170241 1.800567 7 H 2.179894 3.294504 2.154477 1.124020 2.291939 8 H 2.170229 3.258474 2.118157 1.126161 2.902263 9 C 2.833604 2.170435 2.921066 3.189562 2.888900 10 H 3.514743 2.423417 3.630277 4.056306 3.659500 11 C 3.190391 2.921257 2.170223 2.833712 3.403417 12 H 4.056724 3.629590 2.423522 3.515176 4.424422 13 H 3.507001 3.801610 1.102255 2.206056 4.169954 14 H 2.206066 1.102247 3.801557 3.506881 2.488882 15 C 2.889214 2.393929 1.394377 2.494368 3.838243 16 H 3.983772 3.394806 2.172923 3.471512 4.935468 17 C 2.494297 1.394361 2.393938 2.889264 3.395592 18 H 3.471473 2.172945 3.394758 3.983847 4.313494 19 C 2.944527 2.828952 3.765057 3.483318 2.415575 20 C 3.485512 3.766424 2.828163 2.944909 3.327526 21 O 3.346371 3.707985 3.706495 3.345036 2.758845 22 O 3.470989 3.369317 4.834527 4.335197 2.691310 23 O 4.338377 4.836302 3.368942 3.472610 4.176177 6 7 8 9 10 6 H 0.000000 7 H 2.902620 0.000000 8 H 2.261147 1.800407 0.000000 9 C 3.887331 3.401741 4.277560 0.000000 10 H 4.438011 4.423020 5.078317 1.092572 0.000000 11 C 4.278120 2.888863 3.887352 1.410120 2.234401 12 H 5.078233 3.660350 4.438379 2.234357 2.693903 13 H 4.214425 2.489163 2.592650 3.666014 4.407705 14 H 2.592979 4.169369 4.214854 2.560206 2.503530 15 C 3.465313 3.395576 2.975567 2.985822 3.280031 16 H 4.492935 4.313518 3.810230 3.770292 3.893971 17 C 2.975047 3.838030 3.465991 2.635476 2.644631 18 H 3.809800 4.935220 4.493773 3.267411 2.898046 19 C 3.967497 3.323857 4.570013 1.488223 2.248246 20 C 4.572197 2.415780 3.967355 2.330127 3.345938 21 O 4.389150 2.756109 4.387406 2.360403 3.342108 22 O 4.297501 4.171289 5.337473 2.503296 2.931787 23 O 5.340783 2.693678 4.298404 3.538959 4.533051 11 12 13 14 15 11 C 0.000000 12 H 1.092582 0.000000 13 H 2.560183 2.504450 0.000000 14 H 3.666048 4.406710 4.882698 0.000000 15 C 2.634952 2.643437 2.172219 3.396833 0.000000 16 H 3.266778 2.896600 2.516024 4.310834 1.099490 17 C 2.985428 3.278524 3.396849 2.172225 1.396764 18 H 3.769574 3.891768 4.310767 2.516109 2.171109 19 C 2.330043 3.346060 4.454554 2.953590 4.181472 20 C 1.488198 2.248268 2.952122 4.456116 3.781398 21 O 2.360330 3.342229 4.102152 4.104311 4.536753 22 O 3.538875 4.533253 5.595154 3.107132 5.163909 23 O 2.503298 2.931730 3.105685 5.597139 4.523947 16 17 18 19 20 16 H 0.000000 17 C 2.171170 0.000000 18 H 2.509353 1.099483 0.000000 19 C 5.089222 3.782072 4.492771 0.000000 20 C 4.491565 4.181685 5.089172 2.279611 0.000000 21 O 5.409798 4.537338 5.410586 1.409624 1.409611 22 O 6.110128 4.524652 5.119157 1.220530 3.406685 23 O 5.117486 5.164201 6.109941 3.406694 1.220536 21 22 23 21 O 0.000000 22 O 2.233938 0.000000 23 O 2.233938 4.437524 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 0.966417 -0.762300 1.438129 2 6 0 1.371892 -1.354979 0.132854 3 6 0 1.369265 1.356035 0.135644 4 6 0 0.964568 0.759794 1.439560 5 1 0 -0.043929 -1.148748 1.743578 6 1 0 1.693917 -1.131681 2.214365 7 1 0 -0.046828 1.143189 1.745349 8 1 0 1.690653 1.129463 2.216981 9 6 0 -0.291670 -0.704685 -1.100219 10 1 0 0.066520 -1.346092 -1.908928 11 6 0 -0.292301 0.705434 -1.099584 12 1 0 0.065885 1.347811 -1.907538 13 1 0 1.209599 2.441862 0.033400 14 1 0 1.214038 -2.440831 0.028185 15 6 0 2.306139 0.700629 -0.662477 16 1 0 2.914308 1.258309 -1.389113 17 6 0 2.307435 -0.696134 -0.663968 18 1 0 2.916500 -1.251042 -1.391965 19 6 0 -1.424320 -1.140243 -0.238707 20 6 0 -1.425687 1.139368 -0.238265 21 8 0 -2.077132 -0.000920 0.273951 22 8 0 -1.884425 -2.219536 0.097633 23 8 0 -1.887329 2.217987 0.098151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201254 0.8809150 0.6754380 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 470.5659900198 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000886 0.000169 -0.001067 Ang= -0.16 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) = -0.504197923868E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000000951 0.000011030 -0.000017596 2 6 -0.000027622 0.000000713 0.000013304 3 6 -0.000010644 -0.000005153 0.000028572 4 6 0.000002345 0.000000302 0.000000673 5 1 0.000016639 0.000004219 0.000019927 6 1 -0.000009883 -0.000003011 0.000004890 7 1 0.000000450 -0.000002162 0.000002951 8 1 0.000005394 0.000001858 -0.000003817 9 6 0.000000959 -0.000000029 0.000034252 10 1 0.000006789 -0.000000340 0.000001749 11 6 0.000007758 0.000015601 -0.000003147 12 1 -0.000010001 0.000001649 -0.000002153 13 1 -0.000005496 -0.000004084 -0.000004038 14 1 0.000002328 0.000000317 -0.000000271 15 6 0.000012921 -0.000018999 -0.000004147 16 1 -0.000000444 -0.000005231 -0.000002457 17 6 0.000000568 0.000025648 -0.000030354 18 1 0.000003830 -0.000004035 0.000000688 19 6 0.000010481 -0.000006888 -0.000034164 20 6 0.000004597 0.000009711 -0.000013120 21 8 -0.000007715 -0.000008134 0.000005306 22 8 -0.000009178 -0.000013892 0.000001836 23 8 0.000006875 0.000000912 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034252 RMS 0.000011557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025767 RMS 0.000006729 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 4 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05523 0.00179 0.00441 0.00823 0.00875 Eigenvalues --- 0.01220 0.01242 0.01416 0.01994 0.02157 Eigenvalues --- 0.02498 0.02582 0.02951 0.03302 0.03675 Eigenvalues --- 0.03693 0.03806 0.04151 0.04229 0.04467 Eigenvalues --- 0.04549 0.04693 0.04962 0.05247 0.06730 Eigenvalues --- 0.07004 0.07314 0.07816 0.08174 0.08760 Eigenvalues --- 0.09364 0.09782 0.10339 0.11399 0.12397 Eigenvalues --- 0.13800 0.15136 0.16796 0.18061 0.29336 Eigenvalues --- 0.31112 0.32287 0.32370 0.33426 0.36157 Eigenvalues --- 0.36283 0.38415 0.39231 0.39680 0.40877 Eigenvalues --- 0.41658 0.42238 0.42838 0.43248 0.44094 Eigenvalues --- 0.45950 0.49715 0.53172 0.55143 0.68433 Eigenvalues --- 0.76576 1.19470 1.20802 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D29 1 0.55768 0.55071 -0.14789 0.13751 0.13334 D52 D77 D28 D53 D3 1 -0.13333 0.12851 0.12477 -0.12389 -0.12019 RFO step: Lambda0=3.061903255D-09 Lambda=-1.10805556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058450 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 0.00001 0.00000 -0.00002 -0.00002 2.81524 R2 2.87634 -0.00001 0.00000 -0.00003 -0.00003 2.87631 R3 2.12411 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R4 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R5 4.10153 -0.00001 0.00000 -0.00007 -0.00007 4.10146 R6 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R7 2.63496 0.00002 0.00000 0.00004 0.00004 2.63500 R8 2.81530 -0.00001 0.00000 -0.00005 -0.00005 2.81525 R9 4.10113 0.00000 0.00000 0.00027 0.00027 4.10140 R10 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R11 2.63499 0.00001 0.00000 0.00000 0.00000 2.63499 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R15 2.66474 0.00001 0.00000 -0.00003 -0.00003 2.66471 R16 2.81233 -0.00001 0.00000 -0.00003 -0.00003 2.81230 R17 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R18 2.81229 -0.00001 0.00000 0.00001 0.00001 2.81230 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 2.63950 -0.00003 0.00000 0.00002 0.00002 2.63952 R21 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R23 2.30647 0.00002 0.00000 0.00001 0.00001 2.30647 R24 2.66378 0.00001 0.00000 0.00003 0.00003 2.66381 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 1.98121 0.00000 0.00000 0.00004 0.00004 1.98125 A2 1.92406 0.00001 0.00000 0.00010 0.00010 1.92416 A3 1.87298 0.00000 0.00000 0.00001 0.00001 1.87299 A4 1.92033 0.00000 0.00000 -0.00001 -0.00001 1.92032 A5 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A6 1.85520 -0.00001 0.00000 -0.00017 -0.00017 1.85504 A7 1.74158 0.00002 0.00000 0.00021 0.00020 1.74179 A8 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02208 A9 2.08900 0.00000 0.00000 0.00006 0.00006 2.08906 A10 1.70262 0.00000 0.00000 0.00003 0.00003 1.70265 A11 1.61884 -0.00001 0.00000 -0.00025 -0.00025 1.61859 A12 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A13 1.74183 0.00002 0.00000 0.00002 0.00002 1.74185 A14 2.02205 0.00000 0.00000 0.00004 0.00004 2.02208 A15 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A16 1.70280 0.00000 0.00000 -0.00016 -0.00016 1.70264 A17 1.61854 -0.00001 0.00000 -0.00002 -0.00002 1.61852 A18 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A19 1.98129 0.00000 0.00000 -0.00004 -0.00004 1.98125 A20 1.92031 -0.00001 0.00000 0.00000 0.00000 1.92031 A21 1.90511 0.00001 0.00000 0.00002 0.00002 1.90513 A22 1.92413 0.00001 0.00000 0.00003 0.00003 1.92416 A23 1.87306 -0.00001 0.00000 -0.00007 -0.00007 1.87299 A24 1.85498 0.00000 0.00000 0.00006 0.00006 1.85503 A25 1.56414 0.00000 0.00000 0.00001 0.00001 1.56416 A26 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87515 A27 1.73835 0.00001 0.00000 -0.00007 -0.00007 1.73828 A28 2.19881 0.00000 0.00000 -0.00002 -0.00002 2.19879 A29 2.10155 -0.00001 0.00000 0.00000 0.00000 2.10155 A30 1.86719 0.00001 0.00000 0.00006 0.00006 1.86724 A31 1.87517 0.00000 0.00000 0.00000 0.00000 1.87518 A32 1.56444 0.00000 0.00000 -0.00014 -0.00014 1.56430 A33 1.73783 0.00001 0.00000 0.00025 0.00025 1.73808 A34 2.19872 0.00001 0.00000 0.00004 0.00004 2.19876 A35 1.86731 0.00000 0.00000 -0.00003 -0.00003 1.86728 A36 2.10161 0.00000 0.00000 -0.00005 -0.00005 2.10155 A37 2.10775 0.00001 0.00000 0.00005 0.00005 2.10780 A38 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 A39 2.10133 -0.00001 0.00000 -0.00004 -0.00004 2.10129 A40 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 A41 2.10782 0.00000 0.00000 -0.00001 -0.00001 2.10781 A42 2.10124 0.00000 0.00000 0.00004 0.00004 2.10129 A43 1.90334 0.00000 0.00000 -0.00003 -0.00003 1.90331 A44 2.35354 0.00000 0.00000 0.00002 0.00002 2.35356 A45 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A46 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A47 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A48 2.02631 0.00001 0.00000 0.00001 0.00001 2.02633 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.15157 0.00001 0.00000 -0.00023 -0.00023 -1.15179 D2 -2.95630 0.00000 0.00000 -0.00037 -0.00037 -2.95667 D3 0.57429 0.00000 0.00000 -0.00038 -0.00038 0.57390 D4 1.01180 0.00001 0.00000 -0.00013 -0.00013 1.01166 D5 -0.79294 0.00000 0.00000 -0.00028 -0.00028 -0.79322 D6 2.73765 0.00000 0.00000 -0.00029 -0.00029 2.73736 D7 3.02508 0.00000 0.00000 -0.00027 -0.00027 3.02481 D8 1.22035 0.00000 0.00000 -0.00042 -0.00042 1.21993 D9 -1.53224 0.00000 0.00000 -0.00043 -0.00043 -1.53268 D10 -0.00052 0.00000 0.00000 0.00047 0.00047 -0.00005 D11 2.16501 0.00000 0.00000 0.00048 0.00048 2.16549 D12 -2.08898 0.00000 0.00000 0.00056 0.00056 -2.08842 D13 -2.16591 -0.00001 0.00000 0.00032 0.00032 -2.16559 D14 -0.00038 -0.00001 0.00000 0.00033 0.00033 -0.00005 D15 2.02881 -0.00001 0.00000 0.00041 0.00041 2.02922 D16 2.08780 0.00000 0.00000 0.00052 0.00052 2.08832 D17 -2.02986 0.00000 0.00000 0.00053 0.00053 -2.02933 D18 -0.00067 0.00001 0.00000 0.00062 0.00062 -0.00005 D19 -2.97901 -0.00001 0.00000 -0.00078 -0.00078 -2.97978 D20 1.07255 -0.00001 0.00000 -0.00075 -0.00075 1.07180 D21 -0.87040 -0.00002 0.00000 -0.00078 -0.00078 -0.87118 D22 -0.91969 0.00000 0.00000 -0.00073 -0.00073 -0.92042 D23 3.13186 0.00000 0.00000 -0.00071 -0.00071 3.13116 D24 1.18891 -0.00001 0.00000 -0.00073 -0.00073 1.18818 D25 1.19644 -0.00001 0.00000 -0.00081 -0.00081 1.19563 D26 -1.03519 -0.00001 0.00000 -0.00079 -0.00079 -1.03598 D27 -2.97814 -0.00002 0.00000 -0.00082 -0.00082 -2.97895 D28 -0.59979 0.00000 0.00000 0.00009 0.00009 -0.59970 D29 2.71099 -0.00001 0.00000 0.00003 0.00003 2.71102 D30 1.19619 0.00001 0.00000 0.00019 0.00019 1.19638 D31 -1.77622 0.00001 0.00000 0.00013 0.00013 -1.77609 D32 2.94900 0.00000 0.00000 0.00007 0.00007 2.94907 D33 -0.02341 0.00000 0.00000 0.00001 0.00001 -0.02340 D34 1.15215 -0.00001 0.00000 -0.00033 -0.00033 1.15182 D35 -1.01131 0.00000 0.00000 -0.00033 -0.00033 -1.01163 D36 -3.02441 0.00000 0.00000 -0.00037 -0.00037 -3.02478 D37 2.95721 0.00000 0.00000 -0.00049 -0.00049 2.95672 D38 0.79375 0.00000 0.00000 -0.00049 -0.00049 0.79326 D39 -1.21935 0.00000 0.00000 -0.00053 -0.00053 -1.21988 D40 -0.57351 0.00000 0.00000 -0.00033 -0.00033 -0.57383 D41 -2.73696 0.00000 0.00000 -0.00033 -0.00033 -2.73729 D42 1.53312 0.00000 0.00000 -0.00037 -0.00037 1.53275 D43 -1.07080 0.00000 0.00000 -0.00065 -0.00065 -1.07145 D44 2.98074 0.00000 0.00000 -0.00064 -0.00064 2.98010 D45 0.87207 0.00000 0.00000 -0.00058 -0.00058 0.87149 D46 -3.13017 0.00000 0.00000 -0.00065 -0.00065 -3.13082 D47 0.92138 0.00000 0.00000 -0.00064 -0.00064 0.92074 D48 -1.18730 0.00000 0.00000 -0.00058 -0.00058 -1.18788 D49 1.03696 0.00001 0.00000 -0.00064 -0.00064 1.03632 D50 -1.19468 0.00000 0.00000 -0.00063 -0.00063 -1.19531 D51 2.97983 0.00001 0.00000 -0.00057 -0.00057 2.97926 D52 -2.71098 0.00000 0.00000 -0.00005 -0.00005 -2.71103 D53 0.59968 0.00001 0.00000 0.00002 0.00002 0.59970 D54 1.77611 -0.00001 0.00000 -0.00007 -0.00007 1.77604 D55 -1.19642 -0.00001 0.00000 0.00000 0.00000 -1.19642 D56 0.02329 0.00000 0.00000 0.00013 0.00013 0.02342 D57 -2.94924 0.00000 0.00000 0.00020 0.00020 -2.94904 D58 -0.00102 0.00000 0.00000 0.00082 0.00082 -0.00020 D59 1.79140 0.00000 0.00000 0.00065 0.00065 1.79205 D60 -1.85372 -0.00001 0.00000 0.00055 0.00055 -1.85317 D61 -1.79309 0.00001 0.00000 0.00083 0.00083 -1.79226 D62 -0.00067 0.00000 0.00000 0.00066 0.00066 -0.00001 D63 2.63739 0.00000 0.00000 0.00056 0.00056 2.63795 D64 1.85223 0.00001 0.00000 0.00075 0.00075 1.85298 D65 -2.63854 0.00001 0.00000 0.00059 0.00059 -2.63795 D66 -0.00047 0.00001 0.00000 0.00048 0.00048 0.00001 D67 1.93970 0.00000 0.00000 -0.00044 -0.00044 1.93925 D68 -1.20480 0.00000 0.00000 -0.00048 -0.00048 -1.20528 D69 -2.68112 0.00000 0.00000 -0.00047 -0.00047 -2.68159 D70 0.45757 0.00000 0.00000 -0.00051 -0.00051 0.45707 D71 -0.00954 -0.00001 0.00000 -0.00041 -0.00041 -0.00995 D72 3.12915 0.00000 0.00000 -0.00044 -0.00044 3.12871 D73 -1.93872 0.00000 0.00000 -0.00050 -0.00050 -1.93922 D74 1.20588 0.00000 0.00000 -0.00058 -0.00058 1.20531 D75 0.01034 -0.00001 0.00000 -0.00041 -0.00041 0.00993 D76 -3.12824 0.00000 0.00000 -0.00048 -0.00048 -3.12872 D77 2.68205 0.00000 0.00000 -0.00047 -0.00047 2.68157 D78 -0.45653 0.00000 0.00000 -0.00055 -0.00055 -0.45708 D79 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D80 2.97294 0.00000 0.00000 0.00016 0.00016 2.97311 D81 -2.97330 0.00000 0.00000 0.00017 0.00017 -2.97313 D82 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D83 0.01601 0.00000 0.00000 0.00015 0.00015 0.01616 D84 -3.12329 0.00000 0.00000 0.00018 0.00018 -3.12312 D85 -0.01630 0.00000 0.00000 0.00015 0.00015 -0.01615 D86 3.12291 0.00000 0.00000 0.00021 0.00021 3.12312 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003169 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-5.387208D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001016 -0.760764 1.456258 2 6 0 1.400966 -1.355506 0.150228 3 6 0 1.400861 1.355487 0.149596 4 6 0 1.000920 0.761316 1.455892 5 1 0 -0.008584 -1.145668 1.766054 6 1 0 1.730920 -1.130078 2.230273 7 1 0 -0.008744 1.146240 1.765451 8 1 0 1.730736 1.131092 2.229769 9 6 0 -0.266423 -0.705399 -1.077698 10 1 0 0.088711 -1.347617 -1.887119 11 6 0 -0.266334 0.704707 -1.078183 12 1 0 0.088896 1.346293 -1.888066 13 1 0 1.241596 2.441288 0.046479 14 1 0 1.241795 -2.441368 0.047619 15 6 0 2.333932 0.698227 -0.651454 16 1 0 2.939630 1.254382 -1.381313 17 6 0 2.333980 -0.698546 -0.651135 18 1 0 2.939715 -1.254982 -1.380747 19 6 0 -1.396274 -1.139769 -0.211953 20 6 0 -1.396109 1.139865 -0.212738 21 8 0 -2.046425 0.000275 0.302507 22 8 0 -1.855965 -2.218578 0.126511 23 8 0 -1.855630 2.218982 0.124977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.519079 2.710993 0.000000 4 C 1.522080 2.519073 1.489765 0.000000 5 H 1.124018 2.154473 3.294730 2.179882 0.000000 6 H 1.126167 2.118082 3.258249 2.170239 1.800448 7 H 2.179880 3.294687 2.154474 1.124018 2.291908 8 H 2.170237 3.258283 2.118086 1.126167 2.902396 9 C 2.833796 2.170398 2.921188 3.190061 2.889160 10 H 3.514949 2.423398 3.629974 4.056531 3.660044 11 C 3.190168 2.921192 2.170367 2.833844 3.402941 12 H 4.056618 3.629860 2.423510 3.515116 4.424021 13 H 3.506921 3.801554 1.102253 2.206055 4.169670 14 H 2.206053 1.102252 3.801553 3.506912 2.489037 15 C 2.889251 2.393939 1.394379 2.494355 3.838187 16 H 3.983823 3.394794 2.172951 3.471518 4.935395 17 C 2.494348 1.394381 2.393937 2.889257 3.395634 18 H 3.471513 2.172956 3.394786 3.983830 4.313556 19 C 2.945092 2.828828 3.765764 3.484590 2.416243 20 C 3.484845 3.765933 2.828572 2.945060 3.326336 21 O 3.346224 3.707537 3.707257 3.346012 2.758252 22 O 3.472145 3.369429 4.835430 4.336913 2.692964 23 O 4.337236 4.835599 3.369119 3.472176 4.174396 6 7 8 9 10 6 H 0.000000 7 H 2.902433 0.000000 8 H 2.261171 1.800448 0.000000 9 C 3.887467 3.402714 4.277930 0.000000 10 H 4.438140 4.423809 5.078288 1.092578 0.000000 11 C 4.278006 2.889214 3.887498 1.410106 2.234383 12 H 5.078323 3.660292 4.438300 2.234365 2.693910 13 H 4.214623 2.489049 2.592803 3.665997 4.407238 14 H 2.592817 4.169619 4.214654 2.560205 2.503818 15 C 3.465642 3.395626 2.975342 2.985582 3.279232 16 H 4.493349 4.313552 3.810057 3.769841 3.892811 17 C 2.975301 3.838161 3.465701 2.635166 2.643895 18 H 3.810020 4.935366 4.493418 3.266986 2.897105 19 C 3.967858 3.325838 4.571324 1.488205 2.248236 20 C 4.571570 2.416206 3.967755 2.330096 3.346014 21 O 4.388885 2.757822 4.388625 2.360370 3.342166 22 O 4.298417 4.173769 5.339327 2.503292 2.931731 23 O 5.339646 2.693124 4.298334 3.538928 4.533169 11 12 13 14 15 11 C 0.000000 12 H 1.092580 0.000000 13 H 2.560163 2.504036 0.000000 14 H 3.666016 4.407088 4.882656 0.000000 15 C 2.635057 2.643744 2.172226 3.396840 0.000000 16 H 3.266840 2.896883 2.516079 4.310807 1.099487 17 C 2.985486 3.278988 3.396840 2.172224 1.396773 18 H 3.769705 3.892450 4.310799 2.516083 2.171145 19 C 2.330066 3.345981 4.455234 2.953125 4.181606 20 C 1.488203 2.248239 2.952691 4.455509 3.781630 21 O 2.360349 3.342150 4.103069 4.103532 4.537037 22 O 3.538899 4.533134 5.596038 3.106763 5.164128 23 O 2.503294 2.931742 3.106186 5.596328 4.524154 16 17 18 19 20 16 H 0.000000 17 C 2.171151 0.000000 18 H 2.509365 1.099486 0.000000 19 C 5.089148 3.781846 4.492232 0.000000 20 C 4.491917 4.181569 5.089097 2.279634 0.000000 21 O 5.410063 4.537150 5.410231 1.409633 1.409629 22 O 6.110051 4.524475 5.118485 1.220534 3.406714 23 O 5.117996 5.164025 6.109907 3.406719 1.220534 21 22 23 21 O 0.000000 22 O 2.233956 0.000000 23 O 2.233961 4.437560 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 0.965938 -0.761233 1.438813 2 6 0 1.370798 -1.355474 0.134068 3 6 0 1.370479 1.355519 0.134411 4 6 0 0.965723 0.760846 1.438994 5 1 0 -0.044777 -1.146329 1.744707 6 1 0 1.692984 -1.130769 2.215408 7 1 0 -0.045119 1.145579 1.744928 8 1 0 1.692621 1.130402 2.215717 9 6 0 -0.292057 -0.705056 -1.099827 10 1 0 0.066141 -1.346954 -1.908150 11 6 0 -0.292079 0.705050 -1.099804 12 1 0 0.066114 1.346956 -1.908127 13 1 0 1.211513 2.441345 0.031092 14 1 0 1.212098 -2.441311 0.030476 15 6 0 2.306580 0.698622 -0.663394 16 1 0 2.914948 1.255087 -1.390791 17 6 0 2.306739 -0.698151 -0.663578 18 1 0 2.915231 -1.254278 -1.391128 19 6 0 -1.425090 -1.139826 -0.238452 20 6 0 -1.425105 1.139808 -0.238417 21 8 0 -2.077244 -0.000019 0.273992 22 8 0 -1.885952 -2.218793 0.097908 23 8 0 -1.885967 2.218767 0.097972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200874 0.8808522 0.6754093 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 470.5597835047 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000041 0.000283 Ang= 0.05 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) = -0.504198493060E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 0.000001187 -0.000000419 0.000000276 2 6 0.000000264 -0.000000147 -0.000001277 3 6 -0.000000878 0.000001628 -0.000002398 4 6 0.000001442 0.000000706 -0.000000255 5 1 0.000000168 0.000000561 0.000000099 6 1 -0.000000605 0.000000030 0.000000717 7 1 0.000000263 -0.000000446 0.000000375 8 1 -0.000000527 0.000000172 0.000000326 9 6 -0.000005892 -0.000005284 0.000007753 10 1 -0.000001559 0.000000445 -0.000001201 11 6 -0.000002817 0.000011469 0.000003738 12 1 0.000000103 0.000000928 0.000002048 13 1 0.000000609 -0.000002470 -0.000000034 14 1 -0.000000179 0.000002501 -0.000000716 15 6 -0.000002010 -0.000016054 0.000000576 16 1 -0.000000132 -0.000001080 0.000000356 17 6 -0.000004922 0.000014622 0.000001507 18 1 -0.000000055 -0.000000159 0.000000108 19 6 0.000009883 -0.000000694 -0.000004211 20 6 0.000006594 -0.000004756 -0.000009178 21 8 -0.000000935 -0.000001090 -0.000000176 22 8 -0.000000357 -0.000000920 0.000000717 23 8 0.000000355 0.000000456 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016054 RMS 0.000003975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014028 RMS 0.000001956 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 4 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05516 0.00177 0.00414 0.00829 0.00869 Eigenvalues --- 0.01224 0.01241 0.01427 0.01990 0.02157 Eigenvalues --- 0.02495 0.02563 0.02938 0.03303 0.03671 Eigenvalues --- 0.03684 0.03808 0.04152 0.04227 0.04461 Eigenvalues --- 0.04550 0.04693 0.04962 0.05243 0.06722 Eigenvalues --- 0.06989 0.07311 0.07815 0.08174 0.08773 Eigenvalues --- 0.09391 0.09783 0.10339 0.11541 0.12394 Eigenvalues --- 0.13800 0.15133 0.16796 0.18052 0.29324 Eigenvalues --- 0.31111 0.32287 0.32370 0.33427 0.36157 Eigenvalues --- 0.36284 0.38416 0.39231 0.39680 0.40877 Eigenvalues --- 0.41641 0.42238 0.42835 0.43248 0.44093 Eigenvalues --- 0.45951 0.49715 0.53080 0.55122 0.68433 Eigenvalues --- 0.76535 1.19470 1.20801 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D52 1 0.55924 0.54892 -0.14971 0.13525 -0.13363 D29 D77 D28 D53 D40 1 0.13310 0.12990 0.12524 -0.12366 0.12066 RFO step: Lambda0=1.896312794D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R2 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R3 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R4 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R5 4.10146 0.00000 0.00000 0.00000 0.00000 4.10146 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63498 R8 2.81525 0.00000 0.00000 0.00000 0.00000 2.81525 R9 4.10140 0.00000 0.00000 0.00004 0.00004 4.10144 R10 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R11 2.63499 0.00000 0.00000 -0.00001 -0.00001 2.63499 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.66471 0.00000 0.00000 0.00000 0.00000 2.66472 R16 2.81230 -0.00001 0.00000 -0.00002 -0.00002 2.81228 R17 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R18 2.81230 -0.00001 0.00000 -0.00001 -0.00001 2.81228 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 2.63952 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R21 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A3 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A4 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A5 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A6 1.85504 0.00000 0.00000 0.00000 0.00000 1.85503 A7 1.74179 0.00000 0.00000 0.00003 0.00003 1.74182 A8 2.02208 0.00000 0.00000 0.00000 0.00000 2.02208 A9 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A10 1.70265 0.00000 0.00000 -0.00001 -0.00001 1.70264 A11 1.61859 0.00000 0.00000 -0.00005 -0.00005 1.61854 A12 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A13 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A14 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A15 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08907 A16 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70263 A17 1.61852 0.00000 0.00000 0.00001 0.00001 1.61853 A18 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A21 1.90513 0.00000 0.00000 0.00000 0.00000 1.90514 A22 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A23 1.87299 0.00000 0.00000 0.00000 0.00000 1.87299 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 1.56416 0.00000 0.00000 0.00006 0.00006 1.56422 A26 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A27 1.73828 0.00000 0.00000 -0.00010 -0.00010 1.73818 A28 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A29 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A30 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A31 1.87518 0.00000 0.00000 0.00000 0.00000 1.87517 A32 1.56430 0.00000 0.00000 -0.00007 -0.00007 1.56423 A33 1.73808 0.00000 0.00000 0.00008 0.00008 1.73815 A34 2.19876 0.00000 0.00000 0.00002 0.00002 2.19877 A35 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86727 A36 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A37 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A38 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A39 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A40 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 A41 2.10781 0.00000 0.00000 0.00000 0.00000 2.10780 A42 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A44 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 1.90329 0.00000 0.00000 0.00001 0.00001 1.90329 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02632 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.15179 0.00000 0.00000 -0.00003 -0.00003 -1.15183 D2 -2.95667 0.00000 0.00000 -0.00004 -0.00004 -2.95671 D3 0.57390 0.00000 0.00000 -0.00007 -0.00007 0.57383 D4 1.01166 0.00000 0.00000 -0.00004 -0.00004 1.01162 D5 -0.79322 0.00000 0.00000 -0.00004 -0.00004 -0.79326 D6 2.73736 0.00000 0.00000 -0.00008 -0.00008 2.73728 D7 3.02481 0.00000 0.00000 -0.00004 -0.00004 3.02477 D8 1.21993 0.00000 0.00000 -0.00004 -0.00004 1.21989 D9 -1.53268 0.00000 0.00000 -0.00008 -0.00008 -1.53276 D10 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D11 2.16549 0.00000 0.00000 0.00008 0.00008 2.16557 D12 -2.08842 0.00000 0.00000 0.00008 0.00008 -2.08834 D13 -2.16559 0.00000 0.00000 0.00009 0.00009 -2.16551 D14 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D15 2.02922 0.00000 0.00000 0.00008 0.00008 2.02930 D16 2.08832 0.00000 0.00000 0.00009 0.00009 2.08841 D17 -2.02933 0.00000 0.00000 0.00009 0.00009 -2.02924 D18 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D19 -2.97978 0.00000 0.00000 -0.00015 -0.00015 -2.97994 D20 1.07180 0.00000 0.00000 -0.00017 -0.00017 1.07163 D21 -0.87118 0.00000 0.00000 -0.00014 -0.00014 -0.87132 D22 -0.92042 0.00000 0.00000 -0.00015 -0.00015 -0.92057 D23 3.13116 0.00000 0.00000 -0.00016 -0.00016 3.13099 D24 1.18818 0.00000 0.00000 -0.00014 -0.00014 1.18804 D25 1.19563 0.00000 0.00000 -0.00016 -0.00016 1.19547 D26 -1.03598 0.00000 0.00000 -0.00017 -0.00017 -1.03615 D27 -2.97895 0.00000 0.00000 -0.00015 -0.00015 -2.97910 D28 -0.59970 0.00000 0.00000 0.00002 0.00002 -0.59968 D29 2.71102 0.00000 0.00000 0.00002 0.00002 2.71104 D30 1.19638 0.00000 0.00000 0.00003 0.00003 1.19641 D31 -1.77609 0.00000 0.00000 0.00003 0.00003 -1.77605 D32 2.94907 0.00000 0.00000 -0.00002 -0.00002 2.94905 D33 -0.02340 0.00000 0.00000 -0.00001 -0.00001 -0.02341 D34 1.15182 0.00000 0.00000 -0.00004 -0.00004 1.15178 D35 -1.01163 0.00000 0.00000 -0.00004 -0.00004 -1.01167 D36 -3.02478 0.00000 0.00000 -0.00004 -0.00004 -3.02482 D37 2.95672 0.00000 0.00000 -0.00006 -0.00006 2.95666 D38 0.79326 0.00000 0.00000 -0.00005 -0.00005 0.79321 D39 -1.21988 0.00000 0.00000 -0.00006 -0.00006 -1.21994 D40 -0.57383 0.00000 0.00000 -0.00005 -0.00005 -0.57388 D41 -2.73729 0.00000 0.00000 -0.00004 -0.00004 -2.73733 D42 1.53275 0.00000 0.00000 -0.00004 -0.00004 1.53271 D43 -1.07145 0.00000 0.00000 -0.00016 -0.00016 -1.07161 D44 2.98010 0.00000 0.00000 -0.00015 -0.00015 2.97995 D45 0.87149 0.00000 0.00000 -0.00014 -0.00014 0.87134 D46 -3.13082 0.00000 0.00000 -0.00016 -0.00016 -3.13098 D47 0.92074 0.00000 0.00000 -0.00015 -0.00015 0.92058 D48 -1.18788 0.00000 0.00000 -0.00014 -0.00014 -1.18802 D49 1.03632 0.00000 0.00000 -0.00016 -0.00016 1.03616 D50 -1.19531 0.00000 0.00000 -0.00016 -0.00016 -1.19546 D51 2.97926 0.00000 0.00000 -0.00015 -0.00015 2.97912 D52 -2.71103 0.00000 0.00000 0.00000 0.00000 -2.71103 D53 0.59970 0.00000 0.00000 0.00000 0.00000 0.59969 D54 1.77604 0.00000 0.00000 0.00001 0.00001 1.77605 D55 -1.19642 0.00000 0.00000 0.00001 0.00001 -1.19641 D56 0.02342 0.00000 0.00000 0.00001 0.00001 0.02343 D57 -2.94904 0.00000 0.00000 0.00001 0.00001 -2.94903 D58 -0.00020 0.00000 0.00000 0.00019 0.00019 -0.00001 D59 1.79205 0.00000 0.00000 0.00011 0.00011 1.79216 D60 -1.85317 0.00000 0.00000 0.00011 0.00011 -1.85306 D61 -1.79226 0.00000 0.00000 0.00011 0.00011 -1.79214 D62 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D63 2.63795 0.00000 0.00000 0.00003 0.00003 2.63799 D64 1.85298 0.00000 0.00000 0.00008 0.00008 1.85307 D65 -2.63795 0.00000 0.00000 0.00000 0.00000 -2.63795 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 1.93925 0.00000 0.00000 -0.00003 -0.00003 1.93922 D68 -1.20528 0.00000 0.00000 -0.00002 -0.00002 -1.20530 D69 -2.68159 0.00000 0.00000 -0.00002 -0.00002 -2.68161 D70 0.45707 0.00000 0.00000 -0.00001 -0.00001 0.45706 D71 -0.00995 0.00000 0.00000 0.00001 0.00001 -0.00994 D72 3.12871 0.00000 0.00000 0.00001 0.00001 3.12873 D73 -1.93922 0.00000 0.00000 -0.00003 -0.00003 -1.93925 D74 1.20531 0.00000 0.00000 -0.00004 -0.00004 1.20526 D75 0.00993 0.00000 0.00000 -0.00001 -0.00001 0.00992 D76 -3.12872 0.00000 0.00000 -0.00002 -0.00002 -3.12874 D77 2.68157 0.00000 0.00000 0.00000 0.00000 2.68157 D78 -0.45708 0.00000 0.00000 -0.00001 -0.00001 -0.45709 D79 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D80 2.97311 0.00000 0.00000 0.00001 0.00001 2.97312 D81 -2.97313 0.00000 0.00000 0.00001 0.00001 -2.97311 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 0.01616 0.00000 0.00000 -0.00001 -0.00001 0.01615 D84 -3.12312 0.00000 0.00000 -0.00002 -0.00002 -3.12314 D85 -0.01615 0.00000 0.00000 0.00001 0.00001 -0.01614 D86 3.12312 0.00000 0.00000 0.00002 0.00002 3.12314 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.650183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.124 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1704 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1704 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1023 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3944 -DE/DX = 0.0 ! ! R12 R(4,7) 1.124 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R18 R(11,20) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0995 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3968 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0995 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5173 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2461 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.3144 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.026 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1562 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2857 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.7971 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8569 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.6945 -DE/DX = 0.0 ! ! A10 A(9,2,14) 97.5548 -DE/DX = 0.0 ! ! A11 A(9,2,17) 92.7384 -DE/DX = 0.0 ! ! A12 A(14,2,17) 120.482 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.8008 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.8568 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.695 -DE/DX = 0.0 ! ! A16 A(11,3,13) 97.5539 -DE/DX = 0.0 ! ! A17 A(11,3,15) 92.7343 -DE/DX = 0.0 ! ! A18 A(13,3,15) 120.4823 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5175 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.0258 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1562 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.246 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.3145 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2857 -DE/DX = 0.0 ! ! A25 A(2,9,10) 89.6195 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.4384 -DE/DX = 0.0 ! ! A27 A(2,9,19) 99.596 -DE/DX = 0.0 ! ! A28 A(10,9,11) 125.9816 -DE/DX = 0.0 ! ! A29 A(10,9,19) 120.4098 -DE/DX = 0.0 ! ! A30 A(11,9,19) 106.9851 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.4397 -DE/DX = 0.0 ! ! A32 A(3,11,12) 89.6276 -DE/DX = 0.0 ! ! A33 A(3,11,20) 99.5844 -DE/DX = 0.0 ! ! A34 A(9,11,12) 125.9795 -DE/DX = 0.0 ! ! A35 A(9,11,20) 106.9872 -DE/DX = 0.0 ! ! A36 A(12,11,20) 120.4101 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.7678 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.1158 -DE/DX = 0.0 ! ! A39 A(16,15,17) 120.3953 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.1159 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.7683 -DE/DX = 0.0 ! ! A42 A(15,17,18) 120.3948 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.0514 -DE/DX = 0.0 ! ! A44 A(9,19,22) 134.8492 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.0992 -DE/DX = 0.0 ! ! A46 A(11,20,21) 109.0503 -DE/DX = 0.0 ! ! A47 A(11,20,23) 134.8496 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0999 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9173 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -65.993 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.4049 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.8823 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 57.964 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -45.4479 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 156.8393 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 173.3088 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.8968 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.8159 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0028 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0736 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6577 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.0794 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0029 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2658 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6517 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2718 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0031 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -170.7289 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 61.4095 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -49.9149 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -52.7364 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) 179.402 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 68.0776 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 68.5046 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -59.3571 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.6814 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -34.3603 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 155.3299 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 68.5475 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -101.7623 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 168.969 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.3407 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 65.9945 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -57.9623 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -173.307 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 169.4074 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 45.4506 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -69.8942 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -32.8783 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -156.8351 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 87.8202 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -61.3898 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 170.7474 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 49.9326 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) -179.3828 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 52.7543 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -68.0605 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 59.3768 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -68.486 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.6992 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -155.3306 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 34.3601 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 101.7596 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -68.5497 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.3416 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -168.9677 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0112 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 102.6771 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -106.1789 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -102.6887 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0004 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 151.1436 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 106.1682 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -151.1435 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0005 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) 111.1109 -DE/DX = 0.0 ! ! D68 D(2,9,19,22) -69.0572 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) -153.6438 -DE/DX = 0.0 ! ! D70 D(10,9,19,22) 26.1881 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) -0.5698 -DE/DX = 0.0 ! ! D72 D(11,9,19,22) 179.262 -DE/DX = 0.0 ! ! D73 D(3,11,20,21) -111.1092 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) 69.059 -DE/DX = 0.0 ! ! D75 D(9,11,20,21) 0.5691 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) -179.2627 -DE/DX = 0.0 ! ! D77 D(12,11,20,21) 153.6429 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) -26.1889 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.0009 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) 170.3465 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) -170.3477 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) -0.0003 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 0.9258 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -178.9415 -DE/DX = 0.0 ! ! D85 D(11,20,21,19) -0.9255 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 178.9417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001016 -0.760764 1.456258 2 6 0 1.400966 -1.355506 0.150228 3 6 0 1.400861 1.355487 0.149596 4 6 0 1.000920 0.761316 1.455892 5 1 0 -0.008584 -1.145668 1.766054 6 1 0 1.730920 -1.130078 2.230273 7 1 0 -0.008744 1.146240 1.765451 8 1 0 1.730736 1.131092 2.229769 9 6 0 -0.266423 -0.705399 -1.077698 10 1 0 0.088711 -1.347617 -1.887119 11 6 0 -0.266334 0.704707 -1.078183 12 1 0 0.088896 1.346293 -1.888066 13 1 0 1.241596 2.441288 0.046479 14 1 0 1.241795 -2.441368 0.047619 15 6 0 2.333932 0.698227 -0.651454 16 1 0 2.939630 1.254382 -1.381313 17 6 0 2.333980 -0.698546 -0.651135 18 1 0 2.939715 -1.254982 -1.380747 19 6 0 -1.396274 -1.139769 -0.211953 20 6 0 -1.396109 1.139865 -0.212738 21 8 0 -2.046425 0.000275 0.302507 22 8 0 -1.855965 -2.218578 0.126511 23 8 0 -1.855630 2.218982 0.124977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.519079 2.710993 0.000000 4 C 1.522080 2.519073 1.489765 0.000000 5 H 1.124018 2.154473 3.294730 2.179882 0.000000 6 H 1.126167 2.118082 3.258249 2.170239 1.800448 7 H 2.179880 3.294687 2.154474 1.124018 2.291908 8 H 2.170237 3.258283 2.118086 1.126167 2.902396 9 C 2.833796 2.170398 2.921188 3.190061 2.889160 10 H 3.514949 2.423398 3.629974 4.056531 3.660044 11 C 3.190168 2.921192 2.170367 2.833844 3.402941 12 H 4.056618 3.629860 2.423510 3.515116 4.424021 13 H 3.506921 3.801554 1.102253 2.206055 4.169670 14 H 2.206053 1.102252 3.801553 3.506912 2.489037 15 C 2.889251 2.393939 1.394379 2.494355 3.838187 16 H 3.983823 3.394794 2.172951 3.471518 4.935395 17 C 2.494348 1.394381 2.393937 2.889257 3.395634 18 H 3.471513 2.172956 3.394786 3.983830 4.313556 19 C 2.945092 2.828828 3.765764 3.484590 2.416243 20 C 3.484845 3.765933 2.828572 2.945060 3.326336 21 O 3.346224 3.707537 3.707257 3.346012 2.758252 22 O 3.472145 3.369429 4.835430 4.336913 2.692964 23 O 4.337236 4.835599 3.369119 3.472176 4.174396 6 7 8 9 10 6 H 0.000000 7 H 2.902433 0.000000 8 H 2.261171 1.800448 0.000000 9 C 3.887467 3.402714 4.277930 0.000000 10 H 4.438140 4.423809 5.078288 1.092578 0.000000 11 C 4.278006 2.889214 3.887498 1.410106 2.234383 12 H 5.078323 3.660292 4.438300 2.234365 2.693910 13 H 4.214623 2.489049 2.592803 3.665997 4.407238 14 H 2.592817 4.169619 4.214654 2.560205 2.503818 15 C 3.465642 3.395626 2.975342 2.985582 3.279232 16 H 4.493349 4.313552 3.810057 3.769841 3.892811 17 C 2.975301 3.838161 3.465701 2.635166 2.643895 18 H 3.810020 4.935366 4.493418 3.266986 2.897105 19 C 3.967858 3.325838 4.571324 1.488205 2.248236 20 C 4.571570 2.416206 3.967755 2.330096 3.346014 21 O 4.388885 2.757822 4.388625 2.360370 3.342166 22 O 4.298417 4.173769 5.339327 2.503292 2.931731 23 O 5.339646 2.693124 4.298334 3.538928 4.533169 11 12 13 14 15 11 C 0.000000 12 H 1.092580 0.000000 13 H 2.560163 2.504036 0.000000 14 H 3.666016 4.407088 4.882656 0.000000 15 C 2.635057 2.643744 2.172226 3.396840 0.000000 16 H 3.266840 2.896883 2.516079 4.310807 1.099487 17 C 2.985486 3.278988 3.396840 2.172224 1.396773 18 H 3.769705 3.892450 4.310799 2.516083 2.171145 19 C 2.330066 3.345981 4.455234 2.953125 4.181606 20 C 1.488203 2.248239 2.952691 4.455509 3.781630 21 O 2.360349 3.342150 4.103069 4.103532 4.537037 22 O 3.538899 4.533134 5.596038 3.106763 5.164128 23 O 2.503294 2.931742 3.106186 5.596328 4.524154 16 17 18 19 20 16 H 0.000000 17 C 2.171151 0.000000 18 H 2.509365 1.099486 0.000000 19 C 5.089148 3.781846 4.492232 0.000000 20 C 4.491917 4.181569 5.089097 2.279634 0.000000 21 O 5.410063 4.537150 5.410231 1.409633 1.409629 22 O 6.110051 4.524475 5.118485 1.220534 3.406714 23 O 5.117996 5.164025 6.109907 3.406719 1.220534 21 22 23 21 O 0.000000 22 O 2.233956 0.000000 23 O 2.233961 4.437560 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 0.965938 -0.761233 1.438813 2 6 0 1.370798 -1.355474 0.134068 3 6 0 1.370479 1.355519 0.134411 4 6 0 0.965723 0.760846 1.438994 5 1 0 -0.044777 -1.146329 1.744707 6 1 0 1.692984 -1.130769 2.215408 7 1 0 -0.045119 1.145579 1.744928 8 1 0 1.692621 1.130402 2.215717 9 6 0 -0.292057 -0.705056 -1.099827 10 1 0 0.066141 -1.346954 -1.908150 11 6 0 -0.292079 0.705050 -1.099804 12 1 0 0.066114 1.346956 -1.908127 13 1 0 1.211513 2.441345 0.031092 14 1 0 1.212098 -2.441311 0.030476 15 6 0 2.306580 0.698622 -0.663394 16 1 0 2.914948 1.255087 -1.390791 17 6 0 2.306739 -0.698151 -0.663578 18 1 0 2.915231 -1.254278 -1.391128 19 6 0 -1.425090 -1.139826 -0.238452 20 6 0 -1.425105 1.139808 -0.238417 21 8 0 -2.077244 -0.000019 0.273992 22 8 0 -1.885952 -2.218793 0.097908 23 8 0 -1.885967 2.218767 0.097972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200874 0.8808522 0.6754093 ********************************************************************** 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 -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080710 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897104 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205197 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829376 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205175 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829381 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.861885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148953 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677300 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264534 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263256 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken charges: 1 1 C -0.151511 2 C -0.080710 3 C -0.080724 4 C -0.151514 5 H 0.107495 6 H 0.102896 7 H 0.107495 8 H 0.102900 9 C -0.205197 10 H 0.170624 11 C -0.205175 12 H 0.170619 13 H 0.138115 14 H 0.138108 15 C -0.148953 16 H 0.140078 17 C -0.148979 18 H 0.140077 19 C 0.322700 20 C 0.322702 21 O -0.264534 22 O -0.263256 23 O -0.263258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058880 2 C 0.057398 3 C 0.057391 4 C 0.058882 9 C -0.034573 11 C -0.034556 15 C -0.008876 17 C -0.008902 19 C 0.322700 20 C 0.322702 21 O -0.264534 22 O -0.263256 23 O -0.263258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0001 Z= -1.7787 Tot= 5.5639 N-N= 4.705597835047D+02 E-N=-8.432710935334D+02 KE=-4.715045780570D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C10H10O3|DSB113|10-Mar-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,1.0010155791,-0.7607637259,1.4 562581885|C,1.4009659726,-1.3555063013,0.1502282625|C,1.4008605787,1.3 554868839,0.1495960165|C,1.000920485,0.7613157601,1.4558917385|H,-0.00 85837422,-1.1456681994,1.76605398|H,1.7309196785,-1.1300781966,2.23027 2964|H,-0.0087444063,1.1462398747,1.7654508314|H,1.7307363546,1.131092 4789,2.229768627|C,-0.2664231059,-0.7053993268,-1.0776981332|H,0.08871 12243,-1.3476168884,-1.8871188122|C,-0.2663344315,0.7047067626,-1.0781 826556|H,0.0888961541,1.34629254,-1.8880656367|H,1.2415964518,2.441287 9267,0.0464787112|H,1.2417952943,-2.4413677466,0.0476192874|C,2.333932 2034,0.6982274102,-0.6514537827|H,2.9396303204,1.2543824083,-1.3813126 347|C,2.3339804878,-0.6985455239,-0.651135354|H,2.9397148787,-1.254982 2582,-1.3807468109|C,-1.396273919,-1.1397688086,-0.2119526974|C,-1.396 1093672,1.139865371,-0.2127378502|O,-2.0464246621,0.0002749738,0.30250 65056|O,-1.8559648346,-2.2185781784,0.126511055|O,-1.8556299946,2.2189 820438,0.1249769702||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198| RMSD=3.691e-009|RMSF=3.975e-006|Dipole=2.0715208,-0.0003716,-0.707512| PG=C01 [X(C10H10O3)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:03:08 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0010155791,-0.7607637259,1.4562581885 C,0,1.4009659726,-1.3555063013,0.1502282625 C,0,1.4008605787,1.3554868839,0.1495960165 C,0,1.000920485,0.7613157601,1.4558917385 H,0,-0.0085837422,-1.1456681994,1.76605398 H,0,1.7309196785,-1.1300781966,2.230272964 H,0,-0.0087444063,1.1462398747,1.7654508314 H,0,1.7307363546,1.1310924789,2.229768627 C,0,-0.2664231059,-0.7053993268,-1.0776981332 H,0,0.0887112243,-1.3476168884,-1.8871188122 C,0,-0.2663344315,0.7047067626,-1.0781826556 H,0,0.0888961541,1.34629254,-1.8880656367 H,0,1.2415964518,2.4412879267,0.0464787112 H,0,1.2417952943,-2.4413677466,0.0476192874 C,0,2.3339322034,0.6982274102,-0.6514537827 H,0,2.9396303204,1.2543824083,-1.3813126347 C,0,2.3339804878,-0.6985455239,-0.651135354 H,0,2.9397148787,-1.2549822582,-1.3807468109 C,0,-1.396273919,-1.1397688086,-0.2119526974 C,0,-1.3961093672,1.139865371,-0.2127378502 O,0,-2.0464246621,0.0002749738,0.3025065056 O,0,-1.8559648346,-2.2185781784,0.126511055 O,0,-1.8556299946,2.2189820438,0.1249769702 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5221 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1262 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1704 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1023 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3944 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.124 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3968 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5173 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.2461 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.3144 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.026 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.1562 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2857 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 99.7971 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.8569 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.6945 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 97.5548 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 92.7384 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.482 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 99.8008 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.8568 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 119.695 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 97.5539 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 92.7343 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.4823 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5175 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.0258 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1562 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.246 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.3145 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.2857 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 89.6195 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.4384 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 99.596 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 125.9816 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 120.4098 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 106.9851 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 107.4397 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 89.6276 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 99.5844 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 125.9795 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 106.9872 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 120.4101 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 120.7678 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.1158 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.3953 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.1159 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.7683 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 120.3948 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.0514 calculate D2E/DX2 analytically ! ! A44 A(9,19,22) 134.8492 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 116.0992 calculate D2E/DX2 analytically ! ! A46 A(11,20,21) 109.0503 calculate D2E/DX2 analytically ! ! A47 A(11,20,23) 134.8496 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0999 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9173 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -65.993 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.4049 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.8823 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 57.964 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -45.4479 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 156.8393 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 173.3088 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.8968 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.8159 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0028 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.0736 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6577 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.0794 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0029 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2658 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6517 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.2718 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0031 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -170.7289 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 61.4095 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -49.9149 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -52.7364 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) 179.402 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 68.0776 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 68.5046 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -59.3571 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -170.6814 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -34.3603 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 155.3299 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 68.5475 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -101.7623 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 168.969 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.3407 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 65.9945 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -57.9623 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -173.307 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 169.4074 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 45.4506 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -69.8942 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -32.8783 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -156.8351 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 87.8202 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -61.3898 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 170.7474 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) 49.9326 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) -179.3828 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 52.7543 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) -68.0605 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 59.3768 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -68.486 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) 170.6992 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -155.3306 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 34.3601 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 101.7596 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -68.5497 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.3416 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -168.9677 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0112 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 102.6771 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) -106.1789 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -102.6887 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -0.0004 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) 151.1436 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 106.1682 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -151.1435 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) 0.0005 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) 111.1109 calculate D2E/DX2 analytically ! ! D68 D(2,9,19,22) -69.0572 calculate D2E/DX2 analytically ! ! D69 D(10,9,19,21) -153.6438 calculate D2E/DX2 analytically ! ! D70 D(10,9,19,22) 26.1881 calculate D2E/DX2 analytically ! ! D71 D(11,9,19,21) -0.5698 calculate D2E/DX2 analytically ! ! D72 D(11,9,19,22) 179.262 calculate D2E/DX2 analytically ! ! D73 D(3,11,20,21) -111.1092 calculate D2E/DX2 analytically ! ! D74 D(3,11,20,23) 69.059 calculate D2E/DX2 analytically ! ! D75 D(9,11,20,21) 0.5691 calculate D2E/DX2 analytically ! ! D76 D(9,11,20,23) -179.2627 calculate D2E/DX2 analytically ! ! D77 D(12,11,20,21) 153.6429 calculate D2E/DX2 analytically ! ! D78 D(12,11,20,23) -26.1889 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) -0.0009 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) 170.3465 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) -170.3477 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) -0.0003 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 0.9258 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -178.9415 calculate D2E/DX2 analytically ! ! D85 D(11,20,21,19) -0.9255 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 178.9417 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 1.001016 -0.760764 1.456258 2 6 0 1.400966 -1.355506 0.150228 3 6 0 1.400861 1.355487 0.149596 4 6 0 1.000920 0.761316 1.455892 5 1 0 -0.008584 -1.145668 1.766054 6 1 0 1.730920 -1.130078 2.230273 7 1 0 -0.008744 1.146240 1.765451 8 1 0 1.730736 1.131092 2.229769 9 6 0 -0.266423 -0.705399 -1.077698 10 1 0 0.088711 -1.347617 -1.887119 11 6 0 -0.266334 0.704707 -1.078183 12 1 0 0.088896 1.346293 -1.888066 13 1 0 1.241596 2.441288 0.046479 14 1 0 1.241795 -2.441368 0.047619 15 6 0 2.333932 0.698227 -0.651454 16 1 0 2.939630 1.254382 -1.381313 17 6 0 2.333980 -0.698546 -0.651135 18 1 0 2.939715 -1.254982 -1.380747 19 6 0 -1.396274 -1.139769 -0.211953 20 6 0 -1.396109 1.139865 -0.212738 21 8 0 -2.046425 0.000275 0.302507 22 8 0 -1.855965 -2.218578 0.126511 23 8 0 -1.855630 2.218982 0.124977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.519079 2.710993 0.000000 4 C 1.522080 2.519073 1.489765 0.000000 5 H 1.124018 2.154473 3.294730 2.179882 0.000000 6 H 1.126167 2.118082 3.258249 2.170239 1.800448 7 H 2.179880 3.294687 2.154474 1.124018 2.291908 8 H 2.170237 3.258283 2.118086 1.126167 2.902396 9 C 2.833796 2.170398 2.921188 3.190061 2.889160 10 H 3.514949 2.423398 3.629974 4.056531 3.660044 11 C 3.190168 2.921192 2.170367 2.833844 3.402941 12 H 4.056618 3.629860 2.423510 3.515116 4.424021 13 H 3.506921 3.801554 1.102253 2.206055 4.169670 14 H 2.206053 1.102252 3.801553 3.506912 2.489037 15 C 2.889251 2.393939 1.394379 2.494355 3.838187 16 H 3.983823 3.394794 2.172951 3.471518 4.935395 17 C 2.494348 1.394381 2.393937 2.889257 3.395634 18 H 3.471513 2.172956 3.394786 3.983830 4.313556 19 C 2.945092 2.828828 3.765764 3.484590 2.416243 20 C 3.484845 3.765933 2.828572 2.945060 3.326336 21 O 3.346224 3.707537 3.707257 3.346012 2.758252 22 O 3.472145 3.369429 4.835430 4.336913 2.692964 23 O 4.337236 4.835599 3.369119 3.472176 4.174396 6 7 8 9 10 6 H 0.000000 7 H 2.902433 0.000000 8 H 2.261171 1.800448 0.000000 9 C 3.887467 3.402714 4.277930 0.000000 10 H 4.438140 4.423809 5.078288 1.092578 0.000000 11 C 4.278006 2.889214 3.887498 1.410106 2.234383 12 H 5.078323 3.660292 4.438300 2.234365 2.693910 13 H 4.214623 2.489049 2.592803 3.665997 4.407238 14 H 2.592817 4.169619 4.214654 2.560205 2.503818 15 C 3.465642 3.395626 2.975342 2.985582 3.279232 16 H 4.493349 4.313552 3.810057 3.769841 3.892811 17 C 2.975301 3.838161 3.465701 2.635166 2.643895 18 H 3.810020 4.935366 4.493418 3.266986 2.897105 19 C 3.967858 3.325838 4.571324 1.488205 2.248236 20 C 4.571570 2.416206 3.967755 2.330096 3.346014 21 O 4.388885 2.757822 4.388625 2.360370 3.342166 22 O 4.298417 4.173769 5.339327 2.503292 2.931731 23 O 5.339646 2.693124 4.298334 3.538928 4.533169 11 12 13 14 15 11 C 0.000000 12 H 1.092580 0.000000 13 H 2.560163 2.504036 0.000000 14 H 3.666016 4.407088 4.882656 0.000000 15 C 2.635057 2.643744 2.172226 3.396840 0.000000 16 H 3.266840 2.896883 2.516079 4.310807 1.099487 17 C 2.985486 3.278988 3.396840 2.172224 1.396773 18 H 3.769705 3.892450 4.310799 2.516083 2.171145 19 C 2.330066 3.345981 4.455234 2.953125 4.181606 20 C 1.488203 2.248239 2.952691 4.455509 3.781630 21 O 2.360349 3.342150 4.103069 4.103532 4.537037 22 O 3.538899 4.533134 5.596038 3.106763 5.164128 23 O 2.503294 2.931742 3.106186 5.596328 4.524154 16 17 18 19 20 16 H 0.000000 17 C 2.171151 0.000000 18 H 2.509365 1.099486 0.000000 19 C 5.089148 3.781846 4.492232 0.000000 20 C 4.491917 4.181569 5.089097 2.279634 0.000000 21 O 5.410063 4.537150 5.410231 1.409633 1.409629 22 O 6.110051 4.524475 5.118485 1.220534 3.406714 23 O 5.117996 5.164025 6.109907 3.406719 1.220534 21 22 23 21 O 0.000000 22 O 2.233956 0.000000 23 O 2.233961 4.437560 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 0.965938 -0.761233 1.438813 2 6 0 1.370798 -1.355474 0.134068 3 6 0 1.370479 1.355519 0.134411 4 6 0 0.965723 0.760846 1.438994 5 1 0 -0.044777 -1.146329 1.744707 6 1 0 1.692984 -1.130769 2.215408 7 1 0 -0.045119 1.145579 1.744928 8 1 0 1.692621 1.130402 2.215717 9 6 0 -0.292057 -0.705056 -1.099827 10 1 0 0.066141 -1.346954 -1.908150 11 6 0 -0.292079 0.705050 -1.099804 12 1 0 0.066114 1.346956 -1.908127 13 1 0 1.211513 2.441345 0.031092 14 1 0 1.212098 -2.441311 0.030476 15 6 0 2.306580 0.698622 -0.663394 16 1 0 2.914948 1.255087 -1.390791 17 6 0 2.306739 -0.698151 -0.663578 18 1 0 2.915231 -1.254278 -1.391128 19 6 0 -1.425090 -1.139826 -0.238452 20 6 0 -1.425105 1.139808 -0.238417 21 8 0 -2.077244 -0.000019 0.273992 22 8 0 -1.885952 -2.218793 0.097908 23 8 0 -1.885967 2.218767 0.097972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200874 0.8808522 0.6754093 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 470.5597835047 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\exots.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) = -0.504198493057E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080710 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897104 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205197 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829376 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205175 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829381 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.861885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148953 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677300 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264533 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263256 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken charges: 1 1 C -0.151511 2 C -0.080710 3 C -0.080724 4 C -0.151514 5 H 0.107495 6 H 0.102896 7 H 0.107495 8 H 0.102900 9 C -0.205197 10 H 0.170624 11 C -0.205175 12 H 0.170619 13 H 0.138115 14 H 0.138108 15 C -0.148953 16 H 0.140078 17 C -0.148979 18 H 0.140077 19 C 0.322700 20 C 0.322702 21 O -0.264533 22 O -0.263256 23 O -0.263258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058880 2 C 0.057398 3 C 0.057391 4 C 0.058882 9 C -0.034573 11 C -0.034556 15 C -0.008876 17 C -0.008902 19 C 0.322700 20 C 0.322702 21 O -0.264533 22 O -0.263256 23 O -0.263258 APT charges: 1 1 C -0.063168 2 C -0.119402 3 C -0.119480 4 C -0.063175 5 H 0.057111 6 H 0.058137 7 H 0.057111 8 H 0.058141 9 C -0.136115 10 H 0.094453 11 C -0.136024 12 H 0.094443 13 H 0.098367 14 H 0.098356 15 C -0.157039 16 H 0.140654 17 C -0.157119 18 H 0.140654 19 C 1.155013 20 C 1.154995 21 O -0.819611 22 O -0.718163 23 O -0.718157 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052080 2 C -0.021046 3 C -0.021114 4 C 0.052077 9 C -0.041662 11 C -0.041581 15 C -0.016385 17 C -0.016465 19 C 1.155013 20 C 1.154995 21 O -0.819611 22 O -0.718163 23 O -0.718157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0001 Z= -1.7787 Tot= 5.5639 N-N= 4.705597835047D+02 E-N=-8.432710935262D+02 KE=-4.715045780598D+01 Exact polarizability: 112.811 0.001 122.737 -7.070 0.002 70.263 Approx polarizability: 87.615 0.001 117.866 -8.108 0.003 51.675 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 --- -812.2304 -1.1681 -1.0557 -0.0047 0.2969 1.2918 Low frequencies --- 2.4883 60.8709 123.8727 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3331497 16.5278419 8.9834067 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 -- -812.2304 60.8709 123.8727 Red. masses -- 7.0433 4.4895 7.1640 Frc consts -- 2.7377 0.0098 0.0648 IR Inten -- 96.8897 0.5530 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 5 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 6 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 7 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 8 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 9 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 11 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 12 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 13 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 16 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 17 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 18 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2193 167.4991 218.9232 Red. masses -- 8.3672 14.3959 4.4341 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1518 0.3656 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 5 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 6 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 7 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 8 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 10 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 11 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 12 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 13 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 15 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 16 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 17 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 18 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 23 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7607 257.8425 359.4533 Red. masses -- 3.8325 1.9109 3.0032 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3478 0.1317 2.8091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.04 -0.14 0.00 -0.05 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 0.10 -0.03 0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 0.10 0.03 0.04 4 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 -0.14 0.00 -0.05 5 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 -0.20 0.00 -0.24 6 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 -0.33 0.01 0.12 7 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 -0.20 0.00 -0.24 8 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 -0.33 -0.01 0.12 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 0.09 0.00 0.13 10 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 0.08 0.01 0.12 11 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 0.09 0.00 0.13 12 1 -0.04 0.00 0.02 0.04 -0.01 0.01 0.08 -0.01 0.12 13 1 0.09 0.00 -0.13 0.15 0.03 0.02 0.23 0.06 0.12 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 0.23 -0.06 0.12 15 6 0.22 0.00 0.08 0.07 -0.02 0.05 -0.08 0.00 -0.12 16 1 0.39 0.00 0.22 0.16 -0.03 0.12 -0.20 -0.01 -0.24 17 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 -0.08 0.00 -0.12 18 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 -0.20 0.01 -0.24 19 6 -0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 0.06 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 -0.01 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 0.03 -0.02 -0.03 23 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 0.03 0.02 -0.03 10 11 12 A A A Frequencies -- 390.6261 446.5909 500.8303 Red. masses -- 11.0330 7.0442 2.1240 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5836 0.0297 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 3 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 4 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 5 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 6 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 7 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 8 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 9 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 10 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 11 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 12 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 13 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 14 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 15 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 16 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 17 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 18 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 19 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 20 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 21 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 22 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9194 581.9311 601.5119 Red. masses -- 6.2299 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4594 0.4701 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 2 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 3 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 4 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 5 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 6 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 7 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 8 1 0.05 -0.05 -0.07 0.01 0.14 0.19 -0.22 0.13 0.24 9 6 0.19 0.14 -0.01 0.06 0.01 0.02 -0.04 -0.01 -0.04 10 1 0.35 0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 11 6 -0.19 0.14 0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.04 12 1 -0.35 0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 13 1 0.01 0.01 0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 14 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 15 6 0.05 0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 16 1 0.15 0.00 0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 17 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 18 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 19 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 20 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 21 8 0.00 -0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 22 8 -0.18 0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 23 8 0.18 0.10 -0.10 0.02 0.02 0.00 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2440 698.0952 734.5365 Red. masses -- 6.7830 12.1765 6.0659 Frc consts -- 1.8168 3.4962 1.9283 IR Inten -- 9.2672 0.8740 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 2 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 5 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 7 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 9 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 10 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 11 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 12 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 13 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 14 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 15 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 16 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 17 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 18 1 0.07 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 19 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 20 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 21 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 22 8 0.05 -0.05 0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 23 8 0.05 0.05 0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5517 802.3512 819.7772 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5742 72.0905 0.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 2 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 3 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 4 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 5 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 6 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 7 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 8 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 9 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 10 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 11 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 12 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 13 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 14 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 15 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 16 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.03 0.04 17 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 18 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.03 0.04 19 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 20 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5940 891.9322 971.0820 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6369 1.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.06 0.02 0.01 0.00 0.02 -0.02 0.07 2 6 0.03 0.08 0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 3 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 4 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 5 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 6 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 7 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 8 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 9 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 -0.01 0.02 10 1 0.02 -0.07 0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 11 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 12 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 0.41 0.16 0.32 13 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 14 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 15 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 16 1 0.05 -0.01 0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 17 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 18 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 19 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7674 984.8490 996.8638 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7322 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 2 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 4 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 5 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 6 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 7 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 8 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 11 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 12 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 13 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 14 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 15 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 16 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 17 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 18 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1448 1063.8591 1068.9851 Red. masses -- 1.6384 2.0732 2.1179 Frc consts -- 1.0829 1.3825 1.4260 IR Inten -- 0.0552 1.9132 19.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 5 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 6 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 7 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 8 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 9 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 10 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 11 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 12 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 13 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 15 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 16 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 17 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 18 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 19 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9779 1099.5658 1101.8426 Red. masses -- 1.1744 5.1186 1.6995 Frc consts -- 0.8312 3.6463 1.2156 IR Inten -- 3.2017 2.8687 9.3807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 2 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 5 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 6 1 0.01 -0.11 -0.05 0.00 0.10 0.04 -0.12 0.17 0.27 7 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 8 1 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 9 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 10 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 11 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 12 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 13 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 14 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 16 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 17 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 18 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 19 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 20 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 21 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 22 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 23 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6178 1167.5018 1182.3580 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9209 0.9287 1.0089 IR Inten -- 1.3470 3.2308 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 5 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 6 1 -0.09 0.39 0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 7 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 8 1 -0.09 -0.38 0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 11 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 12 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 13 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 15 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 16 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 17 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 18 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.7053 1203.0863 1208.2735 Red. masses -- 1.4775 1.5013 2.0277 Frc consts -- 1.2508 1.2803 1.7441 IR Inten -- 92.0333 0.8586 162.7303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 3 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 4 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 5 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 6 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 7 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 8 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 9 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 10 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 11 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 12 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 13 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 14 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 15 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 16 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 17 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 18 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 19 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7587 1303.9718 1335.8906 Red. masses -- 1.1072 2.6342 1.3208 Frc consts -- 1.0075 2.6390 1.3887 IR Inten -- 3.2022 0.0540 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 5 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 6 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 7 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 8 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 9 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 10 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 11 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 12 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 13 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 14 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 16 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 17 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 18 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 19 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5312 1401.5433 1409.4243 Red. masses -- 8.1505 1.1166 3.5018 Frc consts -- 9.2987 1.2923 4.0985 IR Inten -- 220.4364 5.3841 1.5327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 5 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 6 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 7 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 8 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 9 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 11 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 13 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 16 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 17 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 18 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1996 1442.3952 1470.7320 Red. masses -- 1.1212 2.2876 6.0528 Frc consts -- 1.3230 2.8042 7.7139 IR Inten -- 3.2344 2.8754 95.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 2 6 0.00 0.01 0.00 0.02 -0.07 -0.08 0.02 0.06 -0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.18 4 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 5 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 6 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 7 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 8 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 10 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 12 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 13 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 15 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 16 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 17 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 18 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.1193 1665.6726 1691.7535 Red. masses -- 4.5783 9.5866 8.3908 Frc consts -- 6.4315 15.6709 14.1491 IR Inten -- 1.9074 14.3297 17.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 2 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 3 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 4 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 5 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 6 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 7 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 8 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 11 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 12 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 13 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 14 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 15 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 16 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 17 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 18 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6449 2176.0240 2980.7303 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9079 5.6898 IR Inten -- 632.3528 202.3297 0.0431 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 5 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 6 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 7 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 8 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 9 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 11 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4051 3071.9402 3073.1772 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0978 11.7102 4.7062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 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 0.00 0.00 0.00 4 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 5 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 6 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 7 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 8 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1822 3166.3502 3186.6630 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7087 4.6702 32.5139 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 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.10 0.69 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 14 1 0.10 0.68 0.07 -0.10 -0.68 -0.07 -0.02 -0.11 -0.01 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 16 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 17 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 18 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8619 3224.4971 3230.5934 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6847 IR Inten -- 59.2514 46.3250 82.8247 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 10 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 11 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 12 1 -0.01 -0.02 0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 13 1 -0.02 0.14 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 14 1 -0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 15 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 17 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.190142048.858212672.07039 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88085 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.1 (Joules/Mol) 116.27776 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.22 200.31 240.99 314.98 (Kelvin) 337.77 370.98 517.17 562.02 642.54 720.58 798.40 837.27 865.44 970.09 1004.40 1056.83 1110.09 1154.40 1179.48 1262.66 1283.29 1397.17 1405.35 1416.98 1434.26 1523.87 1530.65 1538.03 1576.87 1582.03 1585.30 1669.87 1679.77 1701.15 1724.67 1730.97 1738.43 1788.05 1876.12 1922.05 2002.10 2016.51 2027.84 2036.15 2075.28 2116.05 2221.64 2396.53 2434.05 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4553.99 4555.67 4584.89 4599.57 4639.33 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165072D-68 -68.782327 -158.377160 Total V=0 0.281682D+17 16.449760 37.876971 Vib (Bot) 0.173508D-82 -82.760681 -190.563509 Vib (Bot) 1 0.339213D+01 0.530472 1.221457 Vib (Bot) 2 0.164824D+01 0.217019 0.499706 Vib (Bot) 3 0.146085D+01 0.164606 0.379018 Vib (Bot) 4 0.120412D+01 0.080670 0.185750 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100995 Vib (Bot) 6 0.837213D+00 -0.077164 -0.177677 Vib (Bot) 7 0.754093D+00 -0.122575 -0.282240 Vib (Bot) 8 0.510101D+00 -0.292344 -0.673147 Vib (Bot) 9 0.459392D+00 -0.337816 -0.777850 Vib (Bot) 10 0.385052D+00 -0.414480 -0.954376 Vib (Bot) 11 0.327919D+00 -0.484233 -1.114987 Vib (Bot) 12 0.281465D+00 -0.550575 -1.267746 Vib (Bot) 13 0.261349D+00 -0.582778 -1.341897 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296078D+03 2.471406 5.690622 Vib (V=0) 1 0.392878D+01 0.594257 1.368328 Vib (V=0) 2 0.222241D+01 0.346823 0.798590 Vib (V=0) 3 0.204405D+01 0.310491 0.714932 Vib (V=0) 4 0.180381D+01 0.256190 0.589899 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147515D+01 0.168837 0.388762 Vib (V=0) 7 0.140480D+01 0.147613 0.339892 Vib (V=0) 8 0.121428D+01 0.084320 0.194155 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113108D+01 0.053494 0.123175 Vib (V=0) 11 0.109794D+01 0.040578 0.093435 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008038 13.834019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001187 -0.000000419 0.000000276 2 6 0.000000269 -0.000000147 -0.000001276 3 6 -0.000000876 0.000001628 -0.000002398 4 6 0.000001442 0.000000706 -0.000000255 5 1 0.000000168 0.000000561 0.000000099 6 1 -0.000000604 0.000000030 0.000000717 7 1 0.000000263 -0.000000447 0.000000376 8 1 -0.000000528 0.000000172 0.000000326 9 6 -0.000005896 -0.000005281 0.000007751 10 1 -0.000001558 0.000000445 -0.000001201 11 6 -0.000002819 0.000011466 0.000003735 12 1 0.000000103 0.000000928 0.000002049 13 1 0.000000609 -0.000002470 -0.000000034 14 1 -0.000000179 0.000002501 -0.000000717 15 6 -0.000002012 -0.000016051 0.000000577 16 1 -0.000000132 -0.000001080 0.000000356 17 6 -0.000004923 0.000014618 0.000001508 18 1 -0.000000055 -0.000000159 0.000000108 19 6 0.000009884 -0.000000694 -0.000004212 20 6 0.000006593 -0.000004755 -0.000009177 21 8 -0.000000934 -0.000001090 -0.000000175 22 8 -0.000000357 -0.000000920 0.000000717 23 8 0.000000355 0.000000456 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016051 RMS 0.000003975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014025 RMS 0.000001956 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 --- -0.06893 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33623 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40225 Eigenvalues --- 0.40625 0.43480 0.50257 0.53254 0.60944 Eigenvalues --- 0.67505 1.17544 1.18485 Eigenvectors required to have negative eigenvalues: R5 R9 R15 D63 D65 1 0.56835 0.56835 -0.14907 0.13629 -0.13625 R7 R11 R20 D53 D28 1 -0.13099 -0.13099 0.12991 -0.11395 0.11394 Angle between quadratic step and forces= 77.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R2 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R3 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R4 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R5 4.10146 0.00000 0.00000 0.00000 0.00000 4.10145 R6 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R8 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R9 4.10140 0.00000 0.00000 0.00005 0.00005 4.10145 R10 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R11 2.63499 0.00000 0.00000 -0.00001 -0.00001 2.63499 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.66471 0.00000 0.00000 0.00001 0.00001 2.66472 R16 2.81230 -0.00001 0.00000 -0.00003 -0.00003 2.81227 R17 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.81230 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R21 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A3 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A4 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A5 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A6 1.85504 0.00000 0.00000 0.00000 0.00000 1.85503 A7 1.74179 0.00000 0.00000 0.00005 0.00005 1.74184 A8 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A9 2.08906 0.00000 0.00000 0.00000 0.00000 2.08907 A10 1.70265 0.00000 0.00000 -0.00002 -0.00002 1.70263 A11 1.61859 0.00000 0.00000 -0.00007 -0.00007 1.61852 A12 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A13 1.74185 0.00000 0.00000 -0.00002 -0.00002 1.74184 A14 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A15 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A16 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A17 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A18 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A21 1.90513 0.00000 0.00000 0.00000 0.00000 1.90514 A22 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A23 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 1.56416 0.00000 0.00000 0.00007 0.00007 1.56423 A26 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A27 1.73828 0.00000 0.00000 -0.00012 -0.00012 1.73816 A28 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A29 2.10155 0.00000 0.00000 0.00001 0.00001 2.10155 A30 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A31 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A32 1.56430 0.00000 0.00000 -0.00007 -0.00007 1.56423 A33 1.73808 0.00000 0.00000 0.00008 0.00008 1.73816 A34 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A35 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A36 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A37 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A38 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A39 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A40 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A41 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A42 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A43 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A44 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.15179 0.00000 0.00000 -0.00001 -0.00001 -1.15180 D2 -2.95667 0.00000 0.00000 -0.00001 -0.00001 -2.95669 D3 0.57390 0.00000 0.00000 -0.00006 -0.00006 0.57385 D4 1.01166 0.00000 0.00000 -0.00002 -0.00002 1.01165 D5 -0.79322 0.00000 0.00000 -0.00002 -0.00002 -0.79324 D6 2.73736 0.00000 0.00000 -0.00007 -0.00007 2.73730 D7 3.02481 0.00000 0.00000 -0.00002 -0.00002 3.02479 D8 1.21993 0.00000 0.00000 -0.00003 -0.00003 1.21990 D9 -1.53268 0.00000 0.00000 -0.00007 -0.00007 -1.53274 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 2.16549 0.00000 0.00000 0.00005 0.00005 2.16554 D12 -2.08842 0.00000 0.00000 0.00004 0.00004 -2.08838 D13 -2.16559 0.00000 0.00000 0.00005 0.00005 -2.16554 D14 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D15 2.02922 0.00000 0.00000 0.00005 0.00005 2.02927 D16 2.08832 0.00000 0.00000 0.00006 0.00006 2.08838 D17 -2.02933 0.00000 0.00000 0.00006 0.00006 -2.02927 D18 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D19 -2.97978 0.00000 0.00000 -0.00016 -0.00016 -2.97995 D20 1.07180 0.00000 0.00000 -0.00018 -0.00018 1.07162 D21 -0.87118 0.00000 0.00000 -0.00016 -0.00016 -0.87134 D22 -0.92042 0.00000 0.00000 -0.00015 -0.00015 -0.92058 D23 3.13116 0.00000 0.00000 -0.00017 -0.00017 3.13099 D24 1.18818 0.00000 0.00000 -0.00014 -0.00014 1.18804 D25 1.19563 0.00000 0.00000 -0.00016 -0.00016 1.19547 D26 -1.03598 0.00000 0.00000 -0.00018 -0.00018 -1.03615 D27 -2.97895 0.00000 0.00000 -0.00015 -0.00015 -2.97911 D28 -0.59970 0.00000 0.00000 0.00002 0.00002 -0.59968 D29 2.71102 0.00000 0.00000 0.00002 0.00002 2.71104 D30 1.19638 0.00000 0.00000 0.00004 0.00004 1.19642 D31 -1.77609 0.00000 0.00000 0.00004 0.00004 -1.77605 D32 2.94907 0.00000 0.00000 -0.00002 -0.00002 2.94904 D33 -0.02340 0.00000 0.00000 -0.00002 -0.00002 -0.02342 D34 1.15182 0.00000 0.00000 -0.00002 -0.00002 1.15180 D35 -1.01163 0.00000 0.00000 -0.00001 -0.00001 -1.01165 D36 -3.02478 0.00000 0.00000 -0.00001 -0.00001 -3.02479 D37 2.95672 0.00000 0.00000 -0.00003 -0.00003 2.95669 D38 0.79326 0.00000 0.00000 -0.00002 -0.00002 0.79324 D39 -1.21988 0.00000 0.00000 -0.00002 -0.00002 -1.21990 D40 -0.57383 0.00000 0.00000 -0.00001 -0.00001 -0.57385 D41 -2.73729 0.00000 0.00000 -0.00001 -0.00001 -2.73730 D42 1.53275 0.00000 0.00000 -0.00001 -0.00001 1.53274 D43 -1.07145 0.00000 0.00000 -0.00016 -0.00016 -1.07162 D44 2.98010 0.00000 0.00000 -0.00016 -0.00016 2.97995 D45 0.87149 0.00000 0.00000 -0.00015 -0.00015 0.87134 D46 -3.13082 0.00000 0.00000 -0.00017 -0.00017 -3.13099 D47 0.92074 0.00000 0.00000 -0.00016 -0.00016 0.92058 D48 -1.18788 0.00000 0.00000 -0.00016 -0.00016 -1.18804 D49 1.03632 0.00000 0.00000 -0.00017 -0.00017 1.03615 D50 -1.19531 0.00000 0.00000 -0.00016 -0.00016 -1.19547 D51 2.97926 0.00000 0.00000 -0.00016 -0.00016 2.97911 D52 -2.71103 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D53 0.59970 0.00000 0.00000 -0.00002 -0.00002 0.59968 D54 1.77604 0.00000 0.00000 0.00000 0.00000 1.77605 D55 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D56 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D57 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D58 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D59 1.79205 0.00000 0.00000 0.00010 0.00010 1.79216 D60 -1.85317 0.00000 0.00000 0.00011 0.00011 -1.85306 D61 -1.79226 0.00000 0.00000 0.00010 0.00010 -1.79216 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.63795 0.00000 0.00000 0.00002 0.00002 2.63797 D64 1.85298 0.00000 0.00000 0.00007 0.00007 1.85306 D65 -2.63795 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 1.93925 0.00000 0.00000 -0.00001 -0.00001 1.93924 D68 -1.20528 0.00000 0.00000 0.00000 0.00000 -1.20527 D69 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D70 0.45707 0.00000 0.00000 0.00002 0.00002 0.45709 D71 -0.00995 0.00000 0.00000 0.00002 0.00002 -0.00992 D72 3.12871 0.00000 0.00000 0.00004 0.00004 3.12875 D73 -1.93922 0.00000 0.00000 -0.00002 -0.00002 -1.93924 D74 1.20531 0.00000 0.00000 -0.00004 -0.00004 1.20527 D75 0.00993 0.00000 0.00000 -0.00001 -0.00001 0.00992 D76 -3.12872 0.00000 0.00000 -0.00002 -0.00002 -3.12875 D77 2.68157 0.00000 0.00000 0.00001 0.00001 2.68159 D78 -0.45708 0.00000 0.00000 0.00000 0.00000 -0.45709 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.97311 0.00000 0.00000 0.00001 0.00001 2.97312 D81 -2.97313 0.00000 0.00000 0.00001 0.00001 -2.97312 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 0.01616 0.00000 0.00000 -0.00003 -0.00003 0.01613 D84 -3.12312 0.00000 0.00000 -0.00004 -0.00004 -3.12316 D85 -0.01615 0.00000 0.00000 0.00002 0.00002 -0.01613 D86 3.12312 0.00000 0.00000 0.00003 0.00003 3.12316 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.080629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.124 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1704 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1704 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1023 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3944 -DE/DX = 0.0 ! ! R12 R(4,7) 1.124 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R18 R(11,20) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0995 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3968 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0995 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5173 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2461 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.3144 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.026 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1562 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2857 -DE/DX = 0.0 ! ! A7 A(1,2,9) 99.7971 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8569 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.6945 -DE/DX = 0.0 ! ! A10 A(9,2,14) 97.5548 -DE/DX = 0.0 ! ! A11 A(9,2,17) 92.7384 -DE/DX = 0.0 ! ! A12 A(14,2,17) 120.482 -DE/DX = 0.0 ! ! A13 A(4,3,11) 99.8008 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.8568 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.695 -DE/DX = 0.0 ! ! A16 A(11,3,13) 97.5539 -DE/DX = 0.0 ! ! A17 A(11,3,15) 92.7343 -DE/DX = 0.0 ! ! A18 A(13,3,15) 120.4823 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5175 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.0258 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1562 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.246 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.3145 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2857 -DE/DX = 0.0 ! ! A25 A(2,9,10) 89.6195 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.4384 -DE/DX = 0.0 ! ! A27 A(2,9,19) 99.596 -DE/DX = 0.0 ! ! A28 A(10,9,11) 125.9816 -DE/DX = 0.0 ! ! A29 A(10,9,19) 120.4098 -DE/DX = 0.0 ! ! A30 A(11,9,19) 106.9851 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.4397 -DE/DX = 0.0 ! ! A32 A(3,11,12) 89.6276 -DE/DX = 0.0 ! ! A33 A(3,11,20) 99.5844 -DE/DX = 0.0 ! ! A34 A(9,11,12) 125.9795 -DE/DX = 0.0 ! ! A35 A(9,11,20) 106.9872 -DE/DX = 0.0 ! ! A36 A(12,11,20) 120.4101 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.7678 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.1158 -DE/DX = 0.0 ! ! A39 A(16,15,17) 120.3953 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.1159 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.7683 -DE/DX = 0.0 ! ! A42 A(15,17,18) 120.3948 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.0514 -DE/DX = 0.0 ! ! A44 A(9,19,22) 134.8492 -DE/DX = 0.0 ! ! A45 A(21,19,22) 116.0992 -DE/DX = 0.0 ! ! A46 A(11,20,21) 109.0503 -DE/DX = 0.0 ! ! A47 A(11,20,23) 134.8496 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.0999 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9173 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -65.993 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.4049 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.8823 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 57.964 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -45.4479 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 156.8393 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 173.3088 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.8968 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.8159 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0028 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0736 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6577 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.0794 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0029 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2658 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6517 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.2718 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0031 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -170.7289 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 61.4095 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -49.9149 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -52.7364 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) 179.402 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 68.0776 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 68.5046 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -59.3571 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.6814 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -34.3603 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 155.3299 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 68.5475 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -101.7623 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 168.969 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.3407 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 65.9945 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -57.9623 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -173.307 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 169.4074 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 45.4506 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -69.8942 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -32.8783 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -156.8351 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 87.8202 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -61.3898 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 170.7474 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 49.9326 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) -179.3828 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 52.7543 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -68.0605 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 59.3768 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -68.486 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.6992 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -155.3306 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 34.3601 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 101.7596 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -68.5497 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.3416 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -168.9677 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0112 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 102.6771 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -106.1789 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -102.6887 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0004 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 151.1436 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 106.1682 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -151.1435 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.0005 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) 111.1109 -DE/DX = 0.0 ! ! D68 D(2,9,19,22) -69.0572 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) -153.6438 -DE/DX = 0.0 ! ! D70 D(10,9,19,22) 26.1881 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) -0.5698 -DE/DX = 0.0 ! ! D72 D(11,9,19,22) 179.262 -DE/DX = 0.0 ! ! D73 D(3,11,20,21) -111.1092 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) 69.059 -DE/DX = 0.0 ! ! D75 D(9,11,20,21) 0.5691 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) -179.2627 -DE/DX = 0.0 ! ! D77 D(12,11,20,21) 153.6429 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) -26.1889 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.0009 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) 170.3465 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) -170.3477 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) -0.0003 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 0.9258 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -178.9415 -DE/DX = 0.0 ! ! D85 D(11,20,21,19) -0.9255 -DE/DX = 0.0 ! ! 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DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:03:13 2016.