Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8120. 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 16-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\Dielas-Alder\TS_da2.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 -0.55485 2.4058 0.55047 C 0.55836 3.13024 0.74804 C 1.75372 2.58934 1.74933 C 1.79507 1.20353 1.90877 C 0.57829 0.33668 1.11268 C -0.56149 0.98008 0.81231 H 2.5723 2.93531 0.85612 H 0.58271 4.21433 0.56161 H -1.48867 2.85974 0.18805 H 2.22861 0.89914 0.82088 H 2.40057 0.68745 2.5718 H 0.59633 -0.74608 1.3075 H -1.52761 0.45776 0.75451 H 2.01363 3.00107 2.74684 C 2.9788 2.61939 -0.42972 C 1.40603 2.28313 -0.45772 C 1.29024 0.76372 -0.41649 C 2.88962 0.34809 -0.42974 O 3.76678 1.45104 -0.42978 H 0.69975 2.92126 -1.00389 H 0.44858 0.05517 -0.90363 O 3.39336 -0.75916 -0.42982 O 3.56787 3.68382 -0.4297 Add virtual bond connecting atoms C15 and H7 Dist= 2.62D+00. Add virtual bond connecting atoms C18 and H10 Dist= 2.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4496 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.6505 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3956 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.26 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.11 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.6928 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.21 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0357 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3429 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0998 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.3851 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.5181 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.6086 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4092 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2166 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.5244 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.6525 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.2032 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4092 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5203 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.9882 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 117.4915 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8558 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.6671 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.1843 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.595 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 87.1608 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 126.3852 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.5362 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 104.9951 calculate D2E/DX2 analytically ! ! A12 A(7,3,14) 112.5248 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6877 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 99.0737 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 125.8235 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 72.8975 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 117.7835 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 103.9319 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.0291 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 114.1332 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 121.6687 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.5145 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 117.4929 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 121.9927 calculate D2E/DX2 analytically ! ! A25 A(3,7,15) 141.8267 calculate D2E/DX2 analytically ! ! A26 A(7,15,16) 77.108 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 110.686 calculate D2E/DX2 analytically ! ! A28 A(7,15,23) 86.705 calculate D2E/DX2 analytically ! ! A29 A(16,15,19) 111.9255 calculate D2E/DX2 analytically ! ! A30 A(16,15,23) 131.0211 calculate D2E/DX2 analytically ! ! A31 A(19,15,23) 117.0423 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 106.3891 calculate D2E/DX2 analytically ! ! A33 A(15,16,20) 121.0896 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 122.9674 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 100.1926 calculate D2E/DX2 analytically ! ! A36 A(16,17,21) 128.9864 calculate D2E/DX2 analytically ! ! A37 A(18,17,21) 121.7118 calculate D2E/DX2 analytically ! ! A38 A(10,18,17) 58.7143 calculate D2E/DX2 analytically ! ! A39 A(10,18,19) 89.2525 calculate D2E/DX2 analytically ! ! A40 A(10,18,22) 120.7144 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 113.9269 calculate D2E/DX2 analytically ! ! A42 A(17,18,22) 129.0286 calculate D2E/DX2 analytically ! ! A43 A(19,18,22) 117.0422 calculate D2E/DX2 analytically ! ! A44 A(15,19,18) 107.508 calculate D2E/DX2 analytically ! ! A45 L(4,10,18,7,-1) 185.6704 calculate D2E/DX2 analytically ! ! A46 L(4,10,18,7,-2) 172.9206 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.2879 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.6003 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 158.7261 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.4137 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -7.4151 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 172.5893 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) 172.5714 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,13) -7.4241 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 24.9336 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 135.1472 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -108.7557 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -175.2351 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,7) -65.0215 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 51.0755 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -2.7488 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 72.5575 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -172.8609 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -98.7537 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -23.4474 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,11) 91.1341 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 140.1915 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -144.5022 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) -29.9206 calculate D2E/DX2 analytically ! ! D24 D(2,3,7,15) -67.4264 calculate D2E/DX2 analytically ! ! D25 D(4,3,7,15) 47.6972 calculate D2E/DX2 analytically ! ! D26 D(14,3,7,15) 164.0802 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -23.3771 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) -176.2803 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -115.3885 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,12) 91.7084 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 147.5682 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -5.335 calculate D2E/DX2 analytically ! ! D33 D(3,4,18,17) -78.5545 calculate D2E/DX2 analytically ! ! D34 D(3,4,18,19) 38.7462 calculate D2E/DX2 analytically ! ! D35 D(3,4,18,22) 159.5554 calculate D2E/DX2 analytically ! ! D36 D(5,4,18,17) 34.7943 calculate D2E/DX2 analytically ! ! D37 D(5,4,18,19) 152.095 calculate D2E/DX2 analytically ! ! D38 D(5,4,18,22) -87.0958 calculate D2E/DX2 analytically ! ! D39 D(11,4,18,17) 151.2235 calculate D2E/DX2 analytically ! ! D40 D(11,4,18,19) -91.4757 calculate D2E/DX2 analytically ! ! D41 D(11,4,18,22) 29.3334 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 29.6949 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,13) -150.3098 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,1) -179.5412 calculate D2E/DX2 analytically ! ! D45 D(12,5,6,13) 0.4541 calculate D2E/DX2 analytically ! ! D46 D(3,7,15,16) 33.069 calculate D2E/DX2 analytically ! ! D47 D(3,7,15,19) -75.7772 calculate D2E/DX2 analytically ! ! D48 D(3,7,15,23) 166.5096 calculate D2E/DX2 analytically ! ! D49 D(7,15,16,17) -105.0541 calculate D2E/DX2 analytically ! ! D50 D(7,15,16,20) 107.8383 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,17) 2.3139 calculate D2E/DX2 analytically ! ! D52 D(19,15,16,20) -144.7938 calculate D2E/DX2 analytically ! ! D53 D(23,15,16,17) -178.957 calculate D2E/DX2 analytically ! ! D54 D(23,15,16,20) 33.9354 calculate D2E/DX2 analytically ! ! D55 D(7,15,19,18) 82.8882 calculate D2E/DX2 analytically ! ! D56 D(16,15,19,18) -1.0789 calculate D2E/DX2 analytically ! ! D57 D(23,15,19,18) 179.9976 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) -2.2421 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,21) -148.6108 calculate D2E/DX2 analytically ! ! D60 D(20,16,17,18) 144.0945 calculate D2E/DX2 analytically ! ! D61 D(20,16,17,21) -2.2742 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,10) 75.2217 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,19) 1.8596 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,22) -178.7101 calculate D2E/DX2 analytically ! ! D65 D(21,17,18,10) -135.1797 calculate D2E/DX2 analytically ! ! D66 D(21,17,18,19) 151.4583 calculate D2E/DX2 analytically ! ! D67 D(21,17,18,22) -29.1114 calculate D2E/DX2 analytically ! ! D68 D(10,18,19,15) -55.4714 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,15) -0.4987 calculate D2E/DX2 analytically ! ! D70 D(22,18,19,15) 179.9982 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554851 2.405800 0.550471 2 6 0 0.558359 3.130239 0.748038 3 6 0 1.753722 2.589337 1.749333 4 6 0 1.795072 1.203527 1.908765 5 6 0 0.578291 0.336678 1.112683 6 6 0 -0.561489 0.980078 0.812312 7 1 0 2.572302 2.935313 0.856121 8 1 0 0.582705 4.214333 0.561610 9 1 0 -1.488673 2.859744 0.188049 10 1 0 2.228610 0.899139 0.820880 11 1 0 2.400567 0.687448 2.571805 12 1 0 0.596326 -0.746077 1.307499 13 1 0 -1.527608 0.457756 0.754509 14 1 0 2.013632 3.001070 2.746841 15 6 0 2.978802 2.619388 -0.429722 16 6 0 1.406033 2.283132 -0.457723 17 6 0 1.290244 0.763721 -0.416486 18 6 0 2.889617 0.348093 -0.429739 19 8 0 3.766779 1.451037 -0.429784 20 1 0 0.699745 2.921261 -1.003886 21 1 0 0.448577 0.055174 -0.903633 22 8 0 3.393356 -0.759162 -0.429817 23 8 0 3.567866 3.683816 -0.429702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342789 0.000000 3 C 2.607770 1.650473 0.000000 4 C 2.968596 2.566898 1.395564 0.000000 5 C 2.425151 2.817330 2.619433 1.692846 0.000000 6 C 1.449582 2.425156 2.971182 2.608738 1.342864 7 H 3.186360 2.026239 1.260000 2.170537 3.285545 8 H 2.136574 1.100276 2.328643 3.514202 3.916619 9 H 1.099745 2.139415 3.608858 4.060406 3.390155 10 H 3.176602 2.787983 1.986028 1.210000 1.767785 11 H 3.971526 3.561893 2.170726 1.035656 2.360670 12 H 3.439859 3.916665 3.558057 2.366319 1.100290 13 H 2.186953 3.390202 4.037381 3.595648 2.139571 14 H 3.431543 2.475826 1.110000 1.995320 3.439427 15 C 3.673295 2.739823 2.500000 2.978993 3.654070 16 C 2.208295 1.700000 2.255160 2.630051 2.634391 17 C 2.652508 2.737184 2.870271 2.419726 1.740000 18 C 4.130294 3.816053 3.325926 2.720000 2.778745 19 O 4.533095 3.808010 3.177526 3.068827 3.713146 20 H 2.062944 1.770000 2.966691 3.554418 3.342856 21 H 2.940531 3.492290 3.894048 3.322852 2.040000 22 O 5.154249 4.954996 4.318511 3.446103 3.391867 23 O 4.426156 3.278818 3.039275 3.842273 4.745507 6 7 8 9 10 6 C 0.000000 7 H 3.693983 0.000000 8 H 3.439830 2.383511 0.000000 9 H 2.186897 4.116254 2.503011 0.000000 10 H 2.791286 2.065277 3.710355 4.250016 0.000000 11 H 3.457632 2.833013 4.447968 5.052459 1.772038 12 H 2.136670 4.202482 5.016194 4.313042 2.368097 13 H 1.099795 4.791438 4.313062 2.468185 3.782645 14 H 3.802375 1.972627 2.880068 4.339761 2.858960 15 C 4.094343 1.385078 3.044317 4.516386 2.255227 16 C 2.679940 1.873956 2.333762 3.021395 2.055942 17 C 2.232861 2.824715 3.655681 3.532867 1.558828 18 C 3.721858 2.906516 4.610036 5.085222 1.518102 19 O 4.527528 2.298565 4.330934 5.475943 2.057843 20 H 2.942359 2.639374 2.033842 2.492723 3.123488 21 H 2.195483 3.987749 4.411749 3.579150 2.618156 22 O 4.495402 3.997113 5.798132 6.108391 2.381353 23 O 5.089633 1.790180 3.189880 5.160358 3.333465 11 12 13 14 15 11 H 0.000000 12 H 2.628449 0.000000 13 H 4.334268 2.503220 0.000000 14 H 2.352277 4.256944 4.793560 0.000000 15 C 3.616063 4.474425 5.136418 3.341823 0.000000 16 C 3.565578 3.598297 3.661660 3.339737 1.608557 17 C 3.188811 2.394397 3.066779 3.941530 2.508965 18 C 3.060000 3.078049 4.574533 4.230402 2.273046 19 O 3.385135 4.230512 5.515405 3.945513 1.409238 20 H 4.546238 4.336192 3.757913 3.975000 2.369576 21 H 4.035926 2.356467 2.610902 4.945064 3.633432 22 O 3.476786 3.292690 5.205709 5.112156 3.403889 23 O 4.398847 5.609979 6.146029 3.601695 1.216554 16 17 18 19 20 16 C 0.000000 17 C 1.524375 0.000000 18 C 2.438480 1.652549 0.000000 19 O 2.503255 2.570177 1.409220 0.000000 20 H 1.097426 2.312727 3.427299 3.449326 0.000000 21 H 2.465635 1.203226 2.503808 3.630900 2.878817 22 O 3.633977 2.596619 1.216456 2.241523 4.596804 23 O 2.576087 3.703336 3.403979 2.241622 3.022796 21 22 23 21 H 0.000000 22 O 3.091823 0.000000 23 O 4.808494 4.446404 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 -2.361697 0.458186 -0.578749 2 6 0 -1.489935 1.321725 -0.033394 3 6 0 -0.644411 0.925037 1.327410 4 6 0 -0.473642 -0.445700 1.526198 5 6 0 -1.219423 -1.450977 0.386480 6 6 0 -2.265007 -0.960845 -0.298947 7 1 0 0.374386 1.398160 0.756613 8 1 0 -1.549794 2.403055 -0.227686 9 1 0 -3.168997 0.789834 -1.247864 10 1 0 0.340305 -0.664481 0.658024 11 1 0 -0.065710 -0.889919 2.368126 12 1 0 -1.123139 -2.525445 0.603008 13 1 0 -3.074489 -1.607418 -0.668044 14 1 0 -0.796570 1.345798 2.343239 15 6 0 1.231935 1.168704 -0.306589 16 6 0 -0.177432 0.623872 -0.858219 17 6 0 -0.094839 -0.897798 -0.820543 18 6 0 1.454445 -1.093266 -0.279775 19 8 0 2.122656 0.117742 -0.009859 20 1 0 -0.735300 1.172782 -1.627521 21 1 0 -0.617622 -1.702486 -1.546440 22 8 0 2.072352 -2.122086 -0.081058 23 8 0 1.637112 2.302656 -0.133418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2814090 0.9571205 0.6899455 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 480.5402399710 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) = 0.282308346500 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0060 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=1.27D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.82D-03 Max=2.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.37D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.65D-04 Max=1.47D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.42D-05 Max=3.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.15D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=5.15D-08 Max=4.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.63D-09 Max=8.48D-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 -- -1.62469 -1.47779 -1.46351 -1.37758 -1.23592 Alpha occ. eigenvalues -- -1.22474 -1.13893 -0.96018 -0.88901 -0.86324 Alpha occ. eigenvalues -- -0.82951 -0.81178 -0.69593 -0.67801 -0.66650 Alpha occ. eigenvalues -- -0.66578 -0.63179 -0.60399 -0.57808 -0.56703 Alpha occ. eigenvalues -- -0.55786 -0.55154 -0.54731 -0.53820 -0.50880 Alpha occ. eigenvalues -- -0.46992 -0.46557 -0.45498 -0.45019 -0.43174 Alpha occ. eigenvalues -- -0.42271 -0.40176 -0.35710 -0.35021 Alpha virt. eigenvalues -- -0.02213 0.00757 0.01037 0.03712 0.04954 Alpha virt. eigenvalues -- 0.05978 0.07214 0.08943 0.09348 0.09976 Alpha virt. eigenvalues -- 0.10305 0.11686 0.12188 0.12510 0.12766 Alpha virt. eigenvalues -- 0.13196 0.14133 0.14550 0.15352 0.15649 Alpha virt. eigenvalues -- 0.16405 0.17319 0.17638 0.17963 0.18220 Alpha virt. eigenvalues -- 0.19004 0.21606 0.21927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184374 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.044578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158715 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.208713 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068786 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171015 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.898335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861282 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.929932 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855789 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862446 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.881844 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.655683 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.226116 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.152347 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.697543 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.235492 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.834356 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.821318 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261398 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.275941 Mulliken charges: 1 1 C -0.184374 2 C -0.044578 3 C -0.158715 4 C -0.208713 5 C -0.068786 6 C -0.171015 7 H 0.101665 8 H 0.145938 9 H 0.138718 10 H 0.070068 11 H 0.140065 12 H 0.144211 13 H 0.137554 14 H 0.118156 15 C 0.344317 16 C -0.226116 17 C -0.152347 18 C 0.302457 19 O -0.235492 20 H 0.165644 21 H 0.178682 22 O -0.261398 23 O -0.275941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045656 2 C 0.101360 3 C 0.061106 4 C 0.001421 5 C 0.075424 6 C -0.033461 15 C 0.344317 16 C -0.060472 17 C 0.026335 18 C 0.302457 19 O -0.235492 22 O -0.261398 23 O -0.275941 APT charges: 1 1 C -0.184374 2 C -0.044578 3 C -0.158715 4 C -0.208713 5 C -0.068786 6 C -0.171015 7 H 0.101665 8 H 0.145938 9 H 0.138718 10 H 0.070068 11 H 0.140065 12 H 0.144211 13 H 0.137554 14 H 0.118156 15 C 0.344317 16 C -0.226116 17 C -0.152347 18 C 0.302457 19 O -0.235492 20 H 0.165644 21 H 0.178682 22 O -0.261398 23 O -0.275941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045656 2 C 0.101360 3 C 0.061106 4 C 0.001421 5 C 0.075424 6 C -0.033461 15 C 0.344317 16 C -0.060472 17 C 0.026335 18 C 0.302457 19 O -0.235492 22 O -0.261398 23 O -0.275941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8057 Y= -0.4935 Z= -1.2661 Tot= 4.9942 N-N= 4.805402399710D+02 E-N=-8.622550758489D+02 KE=-4.727705312127D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.613 -0.576 110.128 5.170 -2.514 51.370 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 -0.142309336 -0.136788302 0.048294346 2 6 0.162665712 -0.009884039 0.043893279 3 6 -0.026217201 0.104772321 0.002491225 4 6 -0.049644925 -0.098449486 -0.094565312 5 6 0.135639455 0.002356434 0.020468417 6 6 -0.130406266 0.139583274 0.000895950 7 1 -0.024778556 -0.002369419 0.125169284 8 1 0.001822265 0.004871510 0.007148775 9 1 -0.001933611 0.000288027 0.001434023 10 1 0.043689994 0.000341097 0.094524991 11 1 0.011549082 -0.020950608 0.049377629 12 1 0.004000842 0.000419219 0.003517249 13 1 -0.001214115 -0.000410664 -0.003320144 14 1 -0.012320357 0.023765229 -0.005467961 15 6 -0.037040037 -0.034011572 -0.053014980 16 6 0.018836149 0.005666593 -0.054823212 17 6 0.006585420 -0.033744382 -0.025227606 18 6 -0.038885596 -0.003074719 -0.030972011 19 8 -0.028535095 0.002377415 -0.011773442 20 1 0.022032486 -0.006836531 -0.065372503 21 1 0.053052446 0.035289802 -0.017300681 22 8 0.003020426 -0.002737972 -0.002385796 23 8 0.030390817 0.029526773 -0.032991521 ------------------------------------------------------------------- Cartesian Forces: Max 0.162665712 RMS 0.055812391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.154733077 RMS 0.045892890 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 --- -0.03058 -0.01422 0.00273 0.00505 0.00900 Eigenvalues --- 0.01056 0.01235 0.01571 0.01682 0.01809 Eigenvalues --- 0.02052 0.02253 0.02502 0.02856 0.03062 Eigenvalues --- 0.03284 0.04261 0.05031 0.06052 0.06800 Eigenvalues --- 0.07131 0.07315 0.07948 0.08082 0.08852 Eigenvalues --- 0.09234 0.09911 0.10422 0.11082 0.11553 Eigenvalues --- 0.11642 0.12513 0.13249 0.14149 0.15011 Eigenvalues --- 0.15950 0.16404 0.18105 0.18565 0.20588 Eigenvalues --- 0.21444 0.22670 0.26085 0.28308 0.33706 Eigenvalues --- 0.33909 0.34386 0.35327 0.36042 0.36594 Eigenvalues --- 0.36682 0.41606 0.44036 0.46636 0.48446 Eigenvalues --- 0.56931 0.60014 0.65694 0.77871 0.81578 Eigenvalues --- 1.18194 1.20867 3.18689 Eigenvectors required to have negative eigenvalues: D46 D48 D25 D24 D47 1 0.34868 0.34842 -0.34748 -0.34503 0.32868 A25 D26 D49 D10 A10 1 -0.27207 -0.26801 -0.17944 0.17486 0.17001 RFO step: Lambda0=1.809618791D-03 Lambda=-2.32201887D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.05166181 RMS(Int)= 0.00244312 Iteration 2 RMS(Cart)= 0.00293031 RMS(Int)= 0.00107299 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00107297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53750 0.12963 0.00000 0.08119 0.08148 2.61898 R2 2.73931 -0.10667 0.00000 -0.09906 -0.09861 2.64070 R3 2.07822 0.00129 0.00000 0.00021 0.00021 2.07843 R4 3.11894 -0.07480 0.00000 -0.09064 -0.09085 3.02809 R5 2.07922 0.00363 0.00000 0.00427 0.00427 2.08349 R6 2.63723 0.08633 0.00000 0.05033 0.04949 2.68673 R7 2.38105 0.01462 0.00000 -0.04127 -0.04143 2.33963 R8 2.09760 0.00102 0.00000 -0.00407 -0.00407 2.09352 R9 3.19902 -0.04548 0.00000 -0.04566 -0.04582 3.15320 R10 2.28657 0.06126 0.00000 -0.03417 -0.03422 2.25235 R11 1.95711 0.04880 0.00000 0.03360 0.03360 1.99071 R12 2.53765 0.12820 0.00000 0.08702 0.08714 2.62479 R13 2.07925 0.00028 0.00000 0.00327 0.00327 2.08252 R14 2.07831 0.00144 0.00000 -0.00015 -0.00015 2.07816 R15 2.61742 0.14765 0.00000 0.10581 0.10587 2.72329 R16 2.86880 0.12517 0.00000 0.05052 0.05039 2.91919 R17 3.03973 -0.03478 0.00000 -0.01804 -0.01826 3.02147 R18 2.66307 -0.01353 0.00000 -0.00494 -0.00534 2.65773 R19 2.29895 0.04055 0.00000 0.00762 0.00762 2.30658 R20 2.88065 -0.00077 0.00000 0.03367 0.03422 2.91488 R21 2.07383 0.01438 0.00000 0.01330 0.01330 2.08714 R22 3.12287 -0.06246 0.00000 -0.03578 -0.03527 3.08759 R23 2.27377 -0.05089 0.00000 -0.04680 -0.04680 2.22697 R24 2.66304 -0.01068 0.00000 -0.01093 -0.01081 2.65223 R25 2.29877 0.00374 0.00000 0.00219 0.00219 2.30096 A1 2.10348 -0.01278 0.00000 -0.01501 -0.01680 2.08667 A2 2.12910 0.00707 0.00000 -0.00566 -0.00479 2.12431 A3 2.05061 0.00571 0.00000 0.02067 0.02153 2.07215 A4 2.10933 0.01745 0.00000 -0.01162 -0.01634 2.09299 A5 2.12349 -0.00713 0.00000 -0.01773 -0.01843 2.10506 A6 1.99289 -0.01807 0.00000 -0.00776 -0.00884 1.98405 A7 2.00006 -0.01206 0.00000 -0.01513 -0.01760 1.98246 A8 1.52124 0.07076 0.00000 -0.02461 -0.02408 1.49717 A9 2.20584 -0.04604 0.00000 0.00406 0.00443 2.21026 A10 1.91177 -0.05259 0.00000 -0.02606 -0.02682 1.88495 A11 1.83251 0.04931 0.00000 0.03477 0.03569 1.86820 A12 1.96393 -0.02097 0.00000 0.01065 0.01083 1.97475 A13 2.01913 -0.00980 0.00000 -0.01048 -0.01191 2.00722 A14 1.72916 -0.00921 0.00000 -0.00363 -0.00426 1.72490 A15 2.19603 0.02150 0.00000 -0.00551 -0.00527 2.19076 A16 1.27230 0.06641 0.00000 -0.00659 -0.00625 1.26605 A17 2.05571 -0.01673 0.00000 0.01775 0.01889 2.07460 A18 1.81395 -0.02633 0.00000 0.00101 0.00117 1.81513 A19 2.06000 0.00872 0.00000 -0.03407 -0.03897 2.02103 A20 1.99200 -0.00946 0.00000 0.00188 -0.00189 1.99011 A21 2.12352 -0.01090 0.00000 -0.03401 -0.03628 2.08724 A22 2.10337 -0.01053 0.00000 -0.01630 -0.01832 2.08506 A23 2.05064 0.00427 0.00000 0.02155 0.02251 2.07315 A24 2.12917 0.00627 0.00000 -0.00525 -0.00430 2.12487 A25 2.47534 0.10347 0.00000 0.01692 0.01637 2.49171 A26 1.34579 0.15473 0.00000 0.02289 0.02315 1.36894 A27 1.93184 -0.10035 0.00000 -0.03515 -0.03530 1.89653 A28 1.51329 -0.01246 0.00000 0.03710 0.03715 1.55044 A29 1.95347 -0.02347 0.00000 -0.00185 -0.00202 1.95144 A30 2.28675 0.01911 0.00000 0.00235 0.00159 2.28834 A31 2.04277 0.00311 0.00000 -0.00126 -0.00107 2.04171 A32 1.85684 0.01199 0.00000 -0.01097 -0.01048 1.84636 A33 2.11341 -0.03573 0.00000 -0.01749 -0.01849 2.09493 A34 2.14619 0.01553 0.00000 -0.01108 -0.01298 2.13320 A35 1.74869 -0.00281 0.00000 0.00319 0.00209 1.75078 A36 2.25124 0.00215 0.00000 -0.04679 -0.05053 2.20070 A37 2.12427 -0.01355 0.00000 -0.03302 -0.03778 2.08650 A38 1.02476 0.13974 0.00000 0.04780 0.04792 1.07268 A39 1.55775 -0.03072 0.00000 -0.02203 -0.02158 1.53617 A40 2.10686 -0.05637 0.00000 0.00135 0.00124 2.10810 A41 1.98840 -0.00090 0.00000 -0.00065 -0.00024 1.98816 A42 2.25197 -0.01956 0.00000 -0.00573 -0.00648 2.24550 A43 2.04277 0.02105 0.00000 0.00669 0.00644 2.04922 A44 1.87637 0.01491 0.00000 0.00887 0.00877 1.88514 A45 3.24056 -0.01113 0.00000 0.03006 0.02929 3.26985 A46 3.01803 -0.10780 0.00000 0.09265 0.09225 3.11028 D1 -0.37154 -0.03294 0.00000 -0.13285 -0.13283 -0.50437 D2 -3.13462 -0.00465 0.00000 -0.01365 -0.01400 3.13456 D3 2.77029 -0.02056 0.00000 -0.12142 -0.12155 2.64875 D4 0.00722 0.00772 0.00000 -0.00221 -0.00272 0.00450 D5 -0.12942 0.00404 0.00000 -0.00758 -0.00810 -0.13752 D6 3.01225 0.00978 0.00000 0.00733 0.00720 3.01945 D7 3.01194 -0.00779 0.00000 -0.01852 -0.01905 2.99289 D8 -0.12958 -0.00205 0.00000 -0.00361 -0.00375 -0.13332 D9 0.43517 0.03559 0.00000 0.12585 0.12536 0.56053 D10 2.35876 0.00927 0.00000 0.08373 0.08344 2.44221 D11 -1.89815 0.02471 0.00000 0.07900 0.07947 -1.81868 D12 -3.05843 0.01084 0.00000 0.01302 0.01245 -3.04598 D13 -1.13484 -0.01549 0.00000 -0.02910 -0.02947 -1.16431 D14 0.89144 -0.00004 0.00000 -0.03384 -0.03344 0.85800 D15 -0.04798 -0.00683 0.00000 0.00630 0.00702 -0.04096 D16 1.26637 0.06234 0.00000 -0.00307 -0.00225 1.26412 D17 -3.01699 0.03012 0.00000 -0.00767 -0.00699 -3.02398 D18 -1.72358 -0.05871 0.00000 0.05423 0.05433 -1.66925 D19 -0.40923 0.01046 0.00000 0.04486 0.04507 -0.36417 D20 1.59059 -0.02176 0.00000 0.04026 0.04032 1.63091 D21 2.44680 -0.03458 0.00000 0.03533 0.03556 2.48236 D22 -2.52204 0.03459 0.00000 0.02595 0.02630 -2.49574 D23 -0.52221 0.00238 0.00000 0.02136 0.02155 -0.50066 D24 -1.17681 -0.04287 0.00000 0.08899 0.08980 -1.08701 D25 0.83247 -0.03552 0.00000 0.06087 0.06054 0.89301 D26 2.86374 -0.02066 0.00000 0.09370 0.09387 2.95761 D27 -0.40801 -0.01684 0.00000 -0.12858 -0.12782 -0.53583 D28 -3.07667 0.01013 0.00000 0.01541 0.01574 -3.06093 D29 -2.01391 -0.04037 0.00000 -0.12436 -0.12356 -2.13747 D30 1.60061 -0.01341 0.00000 0.01963 0.02000 1.62062 D31 2.57555 -0.04675 0.00000 -0.11793 -0.11707 2.45848 D32 -0.09311 -0.01978 0.00000 0.02606 0.02649 -0.06662 D33 -1.37103 0.02756 0.00000 -0.00376 -0.00315 -1.37418 D34 0.67625 0.00878 0.00000 -0.00987 -0.00902 0.66723 D35 2.78477 -0.02367 0.00000 0.00549 0.00607 2.79084 D36 0.60727 0.03220 0.00000 -0.02144 -0.02214 0.58513 D37 2.65456 0.01341 0.00000 -0.02756 -0.02801 2.62655 D38 -1.52011 -0.01904 0.00000 -0.01220 -0.01292 -1.53303 D39 2.63935 0.03737 0.00000 -0.01365 -0.01399 2.62536 D40 -1.59655 0.01858 0.00000 -0.01977 -0.01986 -1.61641 D41 0.51196 -0.01386 0.00000 -0.00441 -0.00476 0.50720 D42 0.51827 0.02101 0.00000 0.13435 0.13293 0.65121 D43 -2.62340 0.01501 0.00000 0.11876 0.11716 -2.50624 D44 -3.13359 -0.00710 0.00000 -0.01095 -0.00945 3.14015 D45 0.00793 -0.01310 0.00000 -0.02654 -0.02522 -0.01729 D46 0.57716 0.03662 0.00000 -0.05046 -0.05092 0.52625 D47 -1.32256 0.00086 0.00000 -0.05979 -0.05951 -1.38207 D48 2.90614 0.01582 0.00000 -0.06844 -0.06749 2.83865 D49 -1.83354 0.08647 0.00000 0.05922 0.05885 -1.77469 D50 1.88213 0.09116 0.00000 0.12300 0.12240 2.00454 D51 0.04038 0.03455 0.00000 0.02935 0.02904 0.06942 D52 -2.52713 0.03924 0.00000 0.09313 0.09259 -2.43454 D53 -3.12339 -0.03690 0.00000 -0.01428 -0.01443 -3.13782 D54 0.59228 -0.03220 0.00000 0.04950 0.04913 0.64141 D55 1.44667 0.07191 0.00000 -0.00410 -0.00432 1.44235 D56 -0.01883 -0.05833 0.00000 -0.01651 -0.01671 -0.03554 D57 3.14155 0.00190 0.00000 0.02039 0.01999 -3.12165 D58 -0.03913 0.00068 0.00000 -0.02676 -0.02660 -0.06573 D59 -2.59375 0.02944 0.00000 0.10614 0.10473 -2.48902 D60 2.51492 -0.02521 0.00000 -0.09467 -0.09414 2.42078 D61 -0.03969 0.00355 0.00000 0.03823 0.03719 -0.00250 D62 1.31287 0.01213 0.00000 0.02190 0.02193 1.33480 D63 0.03246 -0.03761 0.00000 0.02002 0.01977 0.05223 D64 -3.11908 0.03738 0.00000 0.05797 0.05777 -3.06131 D65 -2.35933 -0.00730 0.00000 -0.10557 -0.10518 -2.46451 D66 2.64345 -0.05704 0.00000 -0.10745 -0.10734 2.53611 D67 -0.50809 0.01795 0.00000 -0.06950 -0.06934 -0.57743 D68 -0.96816 -0.08245 0.00000 -0.04524 -0.04543 -1.01359 D69 -0.00870 0.06048 0.00000 -0.00258 -0.00251 -0.01122 D70 3.14156 -0.00470 0.00000 -0.03561 -0.03587 3.10570 Item Value Threshold Converged? Maximum Force 0.154733 0.000450 NO RMS Force 0.045893 0.000300 NO Maximum Displacement 0.275234 0.001800 NO RMS Displacement 0.052822 0.001200 NO Predicted change in Energy=-1.178129D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570377 2.388517 0.600449 2 6 0 0.610477 3.100486 0.739797 3 6 0 1.726717 2.602145 1.775820 4 6 0 1.770977 1.189298 1.928427 5 6 0 0.623849 0.349261 1.055123 6 6 0 -0.577918 1.012045 0.841269 7 1 0 2.546624 2.918632 0.903798 8 1 0 0.637670 4.185823 0.547742 9 1 0 -1.506937 2.876539 0.293246 10 1 0 2.257511 0.906938 0.877635 11 1 0 2.358799 0.667564 2.629846 12 1 0 0.620186 -0.735995 1.246584 13 1 0 -1.540246 0.479787 0.841374 14 1 0 1.952899 3.042944 2.766707 15 6 0 2.961699 2.619569 -0.443442 16 6 0 1.399464 2.285270 -0.507650 17 6 0 1.295288 0.748604 -0.423586 18 6 0 2.879236 0.347756 -0.421241 19 8 0 3.745528 1.451992 -0.424183 20 1 0 0.731458 2.886601 -1.149534 21 1 0 0.525484 0.072135 -1.005449 22 8 0 3.383426 -0.760334 -0.444037 23 8 0 3.556173 3.685269 -0.470275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385905 0.000000 3 C 2.589164 1.602397 0.000000 4 C 2.946793 2.532239 1.421754 0.000000 5 C 2.406547 2.769268 2.609829 1.668600 0.000000 6 C 1.397400 2.405029 2.951804 2.594348 1.388978 7 H 3.176277 1.951571 1.238077 2.154551 3.212730 8 H 2.166210 1.102534 2.280840 3.488529 3.869992 9 H 1.099857 2.175547 3.567889 4.033028 3.392321 10 H 3.204505 2.746519 1.990529 1.191892 1.735326 11 H 3.957297 3.542318 2.207146 1.053437 2.364555 12 H 3.405511 3.869821 3.556358 2.344351 1.102021 13 H 2.154517 3.391754 4.006325 3.556584 2.178539 14 H 3.389376 2.431824 1.107845 2.042501 3.457141 15 C 3.690346 2.675740 2.539805 3.014839 3.586857 16 C 2.262480 1.686180 2.328463 2.696970 2.606141 17 C 2.686758 2.711785 2.908459 2.439766 1.672390 18 C 4.136228 3.751372 3.352259 2.730818 2.695631 19 O 4.533650 3.728394 3.199760 3.082634 3.626189 20 H 2.237254 1.905245 3.103087 3.665417 3.363062 21 H 3.024143 3.496286 3.947070 3.377415 2.081450 22 O 5.161275 4.898636 4.356456 3.468377 3.330758 23 O 4.456055 3.237803 3.092734 3.894940 4.696202 6 7 8 9 10 6 C 0.000000 7 H 3.660840 0.000000 8 H 3.411258 2.318761 0.000000 9 H 2.154006 4.099500 2.525536 0.000000 10 H 2.837609 2.032531 3.672029 4.288578 0.000000 11 H 3.455717 2.842856 4.435717 5.028238 1.771384 12 H 2.157633 4.145475 4.971215 4.299292 2.348656 13 H 1.099716 4.759661 4.308624 2.458857 3.821875 14 H 3.773181 1.959182 2.821313 4.256309 2.867734 15 C 4.094326 1.441104 2.972661 4.536238 2.274693 16 C 2.711222 1.925957 2.303538 3.072165 2.134258 17 C 2.275558 2.834927 3.631861 3.590880 1.626074 18 C 3.739936 2.911316 4.549099 5.113095 1.544767 19 O 4.526269 2.313425 4.251735 5.489301 2.050856 20 H 3.031785 2.740808 2.139514 2.663105 3.218278 21 H 2.347615 3.979042 4.398569 3.698922 2.691248 22 O 4.526100 4.006456 5.743454 6.138898 2.407135 23 O 5.094799 1.869491 3.131225 5.183829 3.350001 11 12 13 14 15 11 H 0.000000 12 H 2.627959 0.000000 13 H 4.293768 2.511929 0.000000 14 H 2.413693 4.285706 4.741176 0.000000 15 C 3.690380 4.427040 5.147518 3.391457 0.000000 16 C 3.658029 3.579477 3.704259 3.406138 1.598893 17 C 3.234358 2.334366 3.116511 3.984271 2.505560 18 C 3.111633 3.009894 4.598201 4.276113 2.273417 19 O 3.444625 4.164915 5.521434 3.990792 1.406411 20 H 4.675048 4.344763 3.862268 4.105278 2.354538 21 H 4.114723 2.394514 2.800746 5.009229 3.569372 22 O 3.540834 3.239488 5.237626 5.178822 3.406111 23 O 4.488986 5.578100 6.161901 3.668939 1.220588 16 17 18 19 20 16 C 0.000000 17 C 1.542486 0.000000 18 C 2.439498 1.633883 0.000000 19 O 2.491051 2.549202 1.403499 0.000000 20 H 1.104466 2.327216 3.404275 3.415970 0.000000 21 H 2.430968 1.178462 2.440781 3.551135 2.825668 22 O 3.635361 2.576360 1.217617 2.241852 4.564076 23 O 2.571534 3.706451 3.405824 2.241764 3.013018 21 22 23 21 H 0.000000 22 O 3.029194 0.000000 23 O 4.746179 4.449035 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 -2.381505 0.428009 -0.570753 2 6 0 -1.438771 1.293165 -0.038314 3 6 0 -0.705665 0.927171 1.338741 4 6 0 -0.522068 -0.469397 1.531802 5 6 0 -1.155009 -1.436966 0.328714 6 6 0 -2.282200 -0.942114 -0.314576 7 1 0 0.317897 1.377788 0.807610 8 1 0 -1.496663 2.376507 -0.234784 9 1 0 -3.206041 0.789214 -1.202700 10 1 0 0.340332 -0.653132 0.729858 11 1 0 -0.155238 -0.923005 2.408960 12 1 0 -1.075168 -2.516942 0.532991 13 1 0 -3.097542 -1.602741 -0.643457 14 1 0 -0.910094 1.368394 2.334155 15 6 0 1.221902 1.175537 -0.296316 16 6 0 -0.152678 0.629239 -0.903397 17 6 0 -0.064672 -0.908691 -0.824098 18 6 0 1.454413 -1.085464 -0.249027 19 8 0 2.102281 0.128115 0.029003 20 1 0 -0.625868 1.148904 -1.755386 21 1 0 -0.475194 -1.669719 -1.624772 22 8 0 2.082972 -2.111729 -0.063864 23 8 0 1.632384 2.313838 -0.136281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2814224 0.9566928 0.6928456 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 480.3930281657 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000677 0.006386 -0.002556 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.165788721779 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0035 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 -0.095652217 -0.075611479 0.038906178 2 6 0.114140022 -0.025310109 0.014221551 3 6 -0.019854137 0.072469014 -0.008404258 4 6 -0.035215845 -0.079188404 -0.089351565 5 6 0.088504533 0.017684676 0.008374097 6 6 -0.086747426 0.080147027 0.010384104 7 1 -0.010789050 0.000668135 0.108380951 8 1 -0.001008663 0.003930923 0.005601437 9 1 -0.000432512 0.002459591 0.002166326 10 1 0.046312019 0.001673364 0.084599572 11 1 0.001043829 -0.012651409 0.039541877 12 1 0.003171433 -0.000030136 0.003017494 13 1 0.000178053 -0.002291263 -0.002384319 14 1 -0.011609699 0.019184055 -0.005638604 15 6 -0.032932016 -0.021391304 -0.051539958 16 6 0.008975413 0.011947701 -0.022495094 17 6 0.008238897 -0.023597435 -0.014565464 18 6 -0.039613434 -0.006050252 -0.032646852 19 8 -0.020483552 0.003331683 -0.010540116 20 1 0.019786353 -0.011829359 -0.043923227 21 1 0.041088929 0.030400092 -0.008785346 22 8 0.003707510 -0.001073226 -0.000896950 23 8 0.019191561 0.015128117 -0.024021835 ------------------------------------------------------------------- Cartesian Forces: Max 0.114140022 RMS 0.040391047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108750152 RMS 0.028915304 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 --- -0.03000 -0.00331 0.00282 0.00499 0.00874 Eigenvalues --- 0.01054 0.01233 0.01573 0.01679 0.01814 Eigenvalues --- 0.02042 0.02266 0.02501 0.02895 0.03078 Eigenvalues --- 0.03289 0.04256 0.05003 0.06043 0.06635 Eigenvalues --- 0.07105 0.07312 0.07912 0.08072 0.08862 Eigenvalues --- 0.09178 0.09871 0.10351 0.11100 0.11527 Eigenvalues --- 0.11626 0.12497 0.13214 0.14154 0.14958 Eigenvalues --- 0.15984 0.16428 0.18087 0.18667 0.20574 Eigenvalues --- 0.21459 0.22945 0.26070 0.28325 0.33702 Eigenvalues --- 0.33938 0.34383 0.35350 0.36052 0.36622 Eigenvalues --- 0.36688 0.41672 0.44285 0.46758 0.48390 Eigenvalues --- 0.56915 0.60056 0.65637 0.77765 0.81570 Eigenvalues --- 1.18194 1.20860 3.18078 Eigenvectors required to have negative eigenvalues: D46 D25 D48 D24 D47 1 0.35134 -0.34231 0.33952 -0.33108 0.32591 A25 D26 D10 D49 A10 1 -0.26619 -0.26204 0.19481 -0.16659 0.16349 RFO step: Lambda0=4.379392958D-03 Lambda=-1.57004268D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.04852759 RMS(Int)= 0.00221952 Iteration 2 RMS(Cart)= 0.00289905 RMS(Int)= 0.00095280 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00095278 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61898 0.08291 0.00000 0.05922 0.05922 2.67820 R2 2.64070 -0.06347 0.00000 -0.05178 -0.05155 2.58916 R3 2.07843 0.00085 0.00000 -0.00086 -0.00086 2.07757 R4 3.02809 -0.05237 0.00000 -0.04693 -0.04716 2.98093 R5 2.08349 0.00287 0.00000 0.00454 0.00454 2.08803 R6 2.68673 0.05898 0.00000 0.04464 0.04366 2.73038 R7 2.33963 0.00208 0.00000 -0.05740 -0.05791 2.28172 R8 2.09352 0.00022 0.00000 -0.00487 -0.00487 2.08865 R9 3.15320 -0.03792 0.00000 -0.04914 -0.04909 3.10411 R10 2.25235 0.02850 0.00000 -0.02856 -0.02851 2.22384 R11 1.99071 0.03318 0.00000 0.02703 0.02703 2.01774 R12 2.62479 0.08155 0.00000 0.06227 0.06248 2.68727 R13 2.08252 0.00054 0.00000 0.00393 0.00393 2.08645 R14 2.07816 0.00095 0.00000 -0.00102 -0.00102 2.07714 R15 2.72329 0.10875 0.00000 0.12194 0.12197 2.84526 R16 2.91919 0.08238 0.00000 0.07983 0.07970 2.99888 R17 3.02147 -0.02833 0.00000 -0.03613 -0.03601 2.98546 R18 2.65773 -0.00910 0.00000 -0.00390 -0.00440 2.65333 R19 2.30658 0.02308 0.00000 0.00122 0.00122 2.30780 R20 2.91488 -0.00227 0.00000 0.01383 0.01478 2.92966 R21 2.08714 0.00712 0.00000 0.00849 0.00849 2.09563 R22 3.08759 -0.04568 0.00000 -0.05193 -0.05159 3.03600 R23 2.22697 -0.03995 0.00000 -0.04589 -0.04589 2.18108 R24 2.65223 -0.00767 0.00000 -0.00649 -0.00628 2.64595 R25 2.30096 0.00253 0.00000 0.00170 0.00170 2.30266 A1 2.08667 -0.00917 0.00000 -0.01758 -0.01922 2.06745 A2 2.12431 0.00267 0.00000 -0.00446 -0.00364 2.12067 A3 2.07215 0.00641 0.00000 0.02204 0.02286 2.09500 A4 2.09299 0.00877 0.00000 -0.02266 -0.02627 2.06672 A5 2.10506 -0.00749 0.00000 -0.01735 -0.01822 2.08684 A6 1.98405 -0.01048 0.00000 -0.00586 -0.00716 1.97689 A7 1.98246 -0.00959 0.00000 -0.01944 -0.02135 1.96111 A8 1.49717 0.03967 0.00000 -0.01154 -0.01179 1.48537 A9 2.21026 -0.02907 0.00000 -0.00501 -0.00450 2.20577 A10 1.88495 -0.02688 0.00000 -0.03314 -0.03416 1.85079 A11 1.86820 0.03338 0.00000 0.03756 0.03850 1.90670 A12 1.97475 -0.01383 0.00000 0.01501 0.01579 1.99054 A13 2.00722 -0.00683 0.00000 -0.00834 -0.00972 1.99750 A14 1.72490 -0.00682 0.00000 -0.00666 -0.00774 1.71716 A15 2.19076 0.01270 0.00000 -0.00383 -0.00352 2.18724 A16 1.26605 0.04488 0.00000 0.01852 0.01968 1.28573 A17 2.07460 -0.00921 0.00000 0.01021 0.01119 2.08579 A18 1.81513 -0.01574 0.00000 0.00301 0.00291 1.81803 A19 2.02103 0.00570 0.00000 -0.02946 -0.03311 1.98792 A20 1.99011 -0.00769 0.00000 -0.00954 -0.01237 1.97774 A21 2.08724 -0.00963 0.00000 -0.03514 -0.03697 2.05026 A22 2.08506 -0.00901 0.00000 -0.01819 -0.01964 2.06542 A23 2.07315 0.00609 0.00000 0.02184 0.02256 2.09571 A24 2.12487 0.00285 0.00000 -0.00360 -0.00288 2.12200 A25 2.49171 0.05583 0.00000 0.02646 0.02411 2.51582 A26 1.36894 0.08969 0.00000 0.00603 0.00581 1.37474 A27 1.89653 -0.05493 0.00000 -0.03725 -0.03724 1.85929 A28 1.55044 -0.00475 0.00000 0.03688 0.03669 1.58712 A29 1.95144 -0.01338 0.00000 -0.00697 -0.00733 1.94411 A30 2.28834 0.01049 0.00000 0.01161 0.01151 2.29985 A31 2.04171 0.00046 0.00000 -0.00538 -0.00498 2.03672 A32 1.84636 0.00432 0.00000 -0.00468 -0.00421 1.84216 A33 2.09493 -0.02172 0.00000 -0.02918 -0.03051 2.06442 A34 2.13320 0.00753 0.00000 -0.01810 -0.02047 2.11274 A35 1.75078 0.00259 0.00000 0.00764 0.00678 1.75756 A36 2.20070 -0.00418 0.00000 -0.05127 -0.05475 2.14595 A37 2.08650 -0.01344 0.00000 -0.04585 -0.04981 2.03668 A38 1.07268 0.08705 0.00000 0.04585 0.04591 1.11859 A39 1.53617 -0.01877 0.00000 -0.01197 -0.01128 1.52490 A40 2.10810 -0.03573 0.00000 -0.00815 -0.00867 2.09943 A41 1.98816 -0.00386 0.00000 -0.00673 -0.00641 1.98174 A42 2.24550 -0.00989 0.00000 0.00560 0.00503 2.25053 A43 2.04922 0.01270 0.00000 0.00032 0.00006 2.04928 A44 1.88514 0.00983 0.00000 0.00910 0.00924 1.89438 A45 3.26985 -0.00446 0.00000 0.02087 0.01946 3.28931 A46 3.11028 -0.04658 0.00000 0.12862 0.12704 3.23732 D1 -0.50437 -0.02574 0.00000 -0.11683 -0.11654 -0.62092 D2 3.13456 -0.00175 0.00000 -0.00980 -0.01030 3.12427 D3 2.64875 -0.01714 0.00000 -0.11722 -0.11686 2.53189 D4 0.00450 0.00685 0.00000 -0.01020 -0.01062 -0.00612 D5 -0.13752 0.00290 0.00000 0.00291 0.00294 -0.13458 D6 3.01945 0.00792 0.00000 -0.00092 -0.00087 3.01858 D7 2.99289 -0.00546 0.00000 0.00313 0.00308 2.99597 D8 -0.13332 -0.00045 0.00000 -0.00070 -0.00073 -0.13405 D9 0.56053 0.02787 0.00000 0.10778 0.10736 0.66789 D10 2.44221 0.01514 0.00000 0.06532 0.06437 2.50657 D11 -1.81868 0.02075 0.00000 0.07396 0.07398 -1.74470 D12 -3.04598 0.00578 0.00000 0.00503 0.00493 -3.04104 D13 -1.16431 -0.00694 0.00000 -0.03743 -0.03806 -1.20236 D14 0.85800 -0.00134 0.00000 -0.02879 -0.02844 0.82955 D15 -0.04096 -0.00565 0.00000 0.00447 0.00469 -0.03626 D16 1.26412 0.04066 0.00000 0.02169 0.02265 1.28677 D17 -3.02398 0.02025 0.00000 0.01811 0.01822 -3.00576 D18 -1.66925 -0.03550 0.00000 0.03962 0.03987 -1.62937 D19 -0.36417 0.01081 0.00000 0.05685 0.05783 -0.30633 D20 1.63091 -0.00960 0.00000 0.05326 0.05341 1.68432 D21 2.48236 -0.02301 0.00000 0.01881 0.01884 2.50121 D22 -2.49574 0.02330 0.00000 0.03604 0.03680 -2.45894 D23 -0.50066 0.00290 0.00000 0.03245 0.03238 -0.46829 D24 -1.08701 -0.01869 0.00000 0.13806 0.13869 -0.94832 D25 0.89301 -0.01763 0.00000 0.11186 0.11141 1.00442 D26 2.95761 -0.00222 0.00000 0.14560 0.14572 3.10333 D27 -0.53583 -0.01372 0.00000 -0.10589 -0.10548 -0.64131 D28 -3.06093 0.00687 0.00000 0.01515 0.01511 -3.04582 D29 -2.13747 -0.02848 0.00000 -0.10924 -0.10836 -2.24583 D30 1.62062 -0.00789 0.00000 0.01180 0.01223 1.63285 D31 2.45848 -0.03566 0.00000 -0.11978 -0.11945 2.33903 D32 -0.06662 -0.01506 0.00000 0.00126 0.00114 -0.06548 D33 -1.37418 0.01963 0.00000 -0.00206 -0.00098 -1.37516 D34 0.66723 0.00477 0.00000 -0.01885 -0.01781 0.64942 D35 2.79084 -0.01362 0.00000 -0.00218 -0.00157 2.78927 D36 0.58513 0.02067 0.00000 -0.01317 -0.01316 0.57197 D37 2.62655 0.00581 0.00000 -0.02995 -0.03000 2.59655 D38 -1.53303 -0.01259 0.00000 -0.01329 -0.01376 -1.54678 D39 2.62536 0.02475 0.00000 -0.02041 -0.02045 2.60491 D40 -1.61641 0.00989 0.00000 -0.03720 -0.03728 -1.65369 D41 0.50720 -0.00851 0.00000 -0.02054 -0.02104 0.48616 D42 0.65121 0.01665 0.00000 0.10649 0.10566 0.75687 D43 -2.50624 0.01151 0.00000 0.11067 0.10976 -2.39648 D44 3.14015 -0.00401 0.00000 -0.01207 -0.01107 3.12908 D45 -0.01729 -0.00915 0.00000 -0.00790 -0.00697 -0.02426 D46 0.52625 0.01665 0.00000 -0.10681 -0.10714 0.41911 D47 -1.38207 -0.00024 0.00000 -0.10481 -0.10477 -1.48684 D48 2.83865 0.00971 0.00000 -0.10692 -0.10639 2.73226 D49 -1.77469 0.04694 0.00000 0.06111 0.06086 -1.71383 D50 2.00454 0.05552 0.00000 0.13494 0.13429 2.13883 D51 0.06942 0.02099 0.00000 0.02367 0.02346 0.09288 D52 -2.43454 0.02957 0.00000 0.09751 0.09689 -2.33765 D53 -3.13782 -0.02623 0.00000 0.00898 0.00889 -3.12892 D54 0.64141 -0.01765 0.00000 0.08281 0.08232 0.72374 D55 1.44235 0.04083 0.00000 -0.02896 -0.02919 1.41316 D56 -0.03554 -0.03512 0.00000 -0.01981 -0.01993 -0.05547 D57 -3.12165 0.00428 0.00000 -0.00811 -0.00848 -3.13013 D58 -0.06573 -0.00067 0.00000 -0.01749 -0.01751 -0.08324 D59 -2.48902 0.02291 0.00000 0.10562 0.10437 -2.38464 D60 2.42078 -0.02286 0.00000 -0.09825 -0.09780 2.32298 D61 -0.00250 0.00072 0.00000 0.02486 0.02409 0.02158 D62 1.33480 0.01098 0.00000 0.02475 0.02443 1.35922 D63 0.05223 -0.02164 0.00000 0.00698 0.00681 0.05904 D64 -3.06131 0.02474 0.00000 0.04271 0.04268 -3.01863 D65 -2.46451 -0.00632 0.00000 -0.09283 -0.09255 -2.55706 D66 2.53611 -0.03895 0.00000 -0.11061 -0.11016 2.42595 D67 -0.57743 0.00744 0.00000 -0.07488 -0.07430 -0.65172 D68 -1.01359 -0.05447 0.00000 -0.04037 -0.04045 -1.05404 D69 -0.01122 0.03581 0.00000 0.00757 0.00766 -0.00356 D70 3.10570 -0.00535 0.00000 -0.02375 -0.02365 3.08204 Item Value Threshold Converged? Maximum Force 0.108750 0.000450 NO RMS Force 0.028915 0.000300 NO Maximum Displacement 0.210387 0.001800 NO RMS Displacement 0.049514 0.001200 NO Predicted change in Energy=-8.306371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585356 2.379615 0.639303 2 6 0 0.648274 3.072889 0.717423 3 6 0 1.702727 2.609581 1.795288 4 6 0 1.741092 1.172993 1.944792 5 6 0 0.657270 0.363340 1.013128 6 6 0 -0.591164 1.029239 0.871006 7 1 0 2.526448 2.879708 0.954805 8 1 0 0.676774 4.159257 0.517730 9 1 0 -1.521462 2.899040 0.389120 10 1 0 2.297695 0.910840 0.941629 11 1 0 2.289193 0.644696 2.693499 12 1 0 0.635628 -0.722578 1.211511 13 1 0 -1.544147 0.484920 0.932066 14 1 0 1.888454 3.083078 2.776571 15 6 0 2.946879 2.624633 -0.468271 16 6 0 1.404639 2.289223 -0.538180 17 6 0 1.309457 0.745987 -0.424986 18 6 0 2.866454 0.349945 -0.429607 19 8 0 3.724858 1.455907 -0.451593 20 1 0 0.777286 2.849529 -1.260866 21 1 0 0.610676 0.109773 -1.087605 22 8 0 3.375276 -0.756223 -0.477322 23 8 0 3.551033 3.685453 -0.501020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417241 0.000000 3 C 2.573811 1.577440 0.000000 4 C 2.927899 2.512030 1.444856 0.000000 5 C 2.397755 2.725652 2.598144 1.642622 0.000000 6 C 1.370122 2.395058 2.934913 2.571595 1.422044 7 H 3.167484 1.902947 1.207433 2.123614 3.135177 8 H 2.185149 1.104936 2.255266 3.476643 3.828157 9 H 1.099404 2.201308 3.529375 4.005448 3.400887 10 H 3.249720 2.728611 1.992095 1.176804 1.730856 11 H 3.936076 3.534631 2.238638 1.067743 2.359233 12 H 3.382576 3.827512 3.547221 2.313642 1.104102 13 H 2.143562 3.398583 3.975113 3.505974 2.206261 14 H 3.344026 2.403798 1.105265 2.088540 3.467351 15 C 3.709911 2.624955 2.582990 3.063341 3.542641 16 C 2.314026 1.662155 2.374144 2.743050 2.583437 17 C 2.718780 2.675207 2.925279 2.446322 1.624788 18 C 4.144529 3.694648 3.377924 2.753474 2.638590 19 O 4.541060 3.666961 3.235499 3.123785 3.570603 20 H 2.385007 1.995034 3.202201 3.743787 3.371438 21 H 3.092715 3.469812 3.968965 3.406422 2.116494 22 O 5.173677 4.850367 4.392131 3.501296 3.295818 23 O 4.485004 3.207156 3.137956 3.945927 4.658642 6 7 8 9 10 6 C 0.000000 7 H 3.626398 0.000000 8 H 3.395509 2.291194 0.000000 9 H 2.143321 4.087291 2.537110 0.000000 10 H 2.892147 1.982156 3.655036 4.340987 0.000000 11 H 3.430133 2.841589 4.436891 4.991324 1.771991 12 H 2.165600 4.076464 4.931058 4.294820 2.345924 13 H 1.099176 4.722845 4.313342 2.474526 3.865391 14 H 3.741382 1.940934 2.780053 4.166692 2.872822 15 C 4.105691 1.505647 2.912155 4.558124 2.312217 16 C 2.748927 1.958605 2.267545 3.129510 2.210730 17 C 2.317798 2.817385 3.597139 3.648631 1.694529 18 C 3.756083 2.903774 4.494775 5.140234 1.586940 19 O 4.534243 2.332671 4.187899 5.505752 2.067598 20 H 3.119454 2.823062 2.211084 2.830044 3.304716 21 H 2.475075 3.938802 4.356579 3.808771 2.757813 22 O 4.553955 3.998937 5.695084 6.171686 2.440021 23 O 5.108397 1.954080 3.086050 5.209702 3.369061 11 12 13 14 15 11 H 0.000000 12 H 2.607682 0.000000 13 H 4.221690 2.507500 0.000000 14 H 2.472489 4.301396 4.683522 0.000000 15 C 3.788073 4.400837 5.168040 3.443753 0.000000 16 C 3.732380 3.567036 3.756658 3.442653 1.579839 17 C 3.270335 2.299749 3.170615 4.005896 2.492456 18 C 3.189655 2.969875 4.617984 4.325052 2.276438 19 O 3.551170 4.129776 5.533511 4.054764 1.404083 20 H 4.773276 4.346569 3.973585 4.194060 2.320759 21 H 4.171368 2.445274 2.977091 5.040349 3.487971 22 O 3.632666 3.218534 5.265694 5.247732 3.407902 23 O 4.587308 5.555455 6.185306 3.724195 1.221234 16 17 18 19 20 16 C 0.000000 17 C 1.550307 0.000000 18 C 2.430944 1.606583 0.000000 19 O 2.466845 2.517708 1.400176 0.000000 20 H 1.108959 2.325251 3.362073 3.359358 0.000000 21 H 2.383747 1.154178 2.362028 3.451770 2.750280 22 O 3.627927 2.554796 1.218517 2.239730 4.512753 23 O 2.560828 3.697419 3.405783 2.236858 2.994963 21 22 23 21 H 0.000000 22 O 2.960643 0.000000 23 O 4.666397 4.445215 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 -2.394402 0.421107 -0.583258 2 6 0 -1.389016 1.273475 -0.062450 3 6 0 -0.764827 0.925966 1.343943 4 6 0 -0.588165 -0.495820 1.530824 5 6 0 -1.119033 -1.417213 0.278857 6 6 0 -2.301017 -0.923820 -0.338949 7 1 0 0.268993 1.331176 0.869689 8 1 0 -1.437312 2.359110 -0.262322 9 1 0 -3.229400 0.815323 -1.179966 10 1 0 0.335434 -0.649188 0.817865 11 1 0 -0.295057 -0.966799 2.443152 12 1 0 -1.064023 -2.501426 0.480090 13 1 0 -3.122169 -1.594620 -0.628647 14 1 0 -1.029174 1.390510 2.311378 15 6 0 1.224899 1.178929 -0.283583 16 6 0 -0.115590 0.638578 -0.921550 17 6 0 -0.032934 -0.905928 -0.816093 18 6 0 1.449828 -1.085593 -0.224275 19 8 0 2.092297 0.127264 0.052676 20 1 0 -0.495508 1.129656 -1.840404 21 1 0 -0.336171 -1.611193 -1.677937 22 8 0 2.086251 -2.110078 -0.050549 23 8 0 1.644694 2.312735 -0.111339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849580 0.9533463 0.6936044 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 480.3328572681 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.002144 0.008405 0.000386 Ang= -0.99 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) = 0.847297593211E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0018 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 -0.063541236 -0.037008582 0.029421904 2 6 0.075124574 -0.027603692 -0.001025721 3 6 -0.015180221 0.045546283 -0.013351585 4 6 -0.021247180 -0.062712009 -0.081408579 5 6 0.051791010 0.022504004 0.009834882 6 6 -0.057488615 0.042010388 0.011678005 7 1 0.003441347 0.006058131 0.092188492 8 1 -0.002805572 0.003725656 0.005181215 9 1 0.000562677 0.003047028 0.002530369 10 1 0.048068786 0.000809079 0.075060304 11 1 -0.006799556 -0.006282750 0.031405798 12 1 0.002972900 -0.000810400 0.001462639 13 1 0.000987154 -0.002899610 -0.002196579 14 1 -0.010918353 0.015106388 -0.005257730 15 6 -0.027345531 -0.016016786 -0.047401952 16 6 0.000017770 0.014773085 -0.006152012 17 6 0.010394619 -0.014319341 -0.012663047 18 6 -0.035469583 -0.006818725 -0.031967623 19 8 -0.013159319 0.002679813 -0.007944963 20 1 0.016590720 -0.013232160 -0.029270515 21 1 0.028087104 0.022884612 -0.004226347 22 8 0.003953123 -0.000220495 0.000455304 23 8 0.011963381 0.008780083 -0.016352260 ------------------------------------------------------------------- Cartesian Forces: Max 0.092188492 RMS 0.030069447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082155886 RMS 0.018950432 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 --- -0.02730 0.00236 0.00471 0.00668 0.00846 Eigenvalues --- 0.01154 0.01230 0.01594 0.01674 0.01816 Eigenvalues --- 0.02025 0.02269 0.02499 0.02916 0.03158 Eigenvalues --- 0.03305 0.04243 0.04901 0.06021 0.06303 Eigenvalues --- 0.07061 0.07314 0.07911 0.08041 0.08770 Eigenvalues --- 0.09071 0.09770 0.10248 0.11081 0.11487 Eigenvalues --- 0.11611 0.12454 0.13179 0.14111 0.14914 Eigenvalues --- 0.15982 0.16505 0.18014 0.18752 0.20604 Eigenvalues --- 0.21432 0.23160 0.26035 0.28431 0.33694 Eigenvalues --- 0.33945 0.34379 0.35354 0.36041 0.36624 Eigenvalues --- 0.36696 0.41637 0.44266 0.46813 0.48347 Eigenvalues --- 0.56797 0.59994 0.65535 0.77483 0.81540 Eigenvalues --- 1.18192 1.20854 3.16188 Eigenvectors required to have negative eigenvalues: D46 D25 D48 D47 D24 1 0.33292 -0.31946 0.31795 0.30749 -0.29509 A25 D26 D10 A10 D49 1 -0.25012 -0.23465 0.21883 0.14648 -0.14222 RFO step: Lambda0=1.321048594D-02 Lambda=-1.13283258D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.03209233 RMS(Int)= 0.00116541 Iteration 2 RMS(Cart)= 0.00168851 RMS(Int)= 0.00053722 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00053721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67820 0.05288 0.00000 0.03139 0.03119 2.70939 R2 2.58916 -0.03447 0.00000 -0.02217 -0.02220 2.56696 R3 2.07757 0.00038 0.00000 -0.00101 -0.00101 2.07656 R4 2.98093 -0.03234 0.00000 -0.05896 -0.05893 2.92200 R5 2.08803 0.00265 0.00000 0.00405 0.00405 2.09208 R6 2.73038 0.04151 0.00000 0.04427 0.04372 2.77410 R7 2.28172 0.00030 0.00000 -0.05937 -0.05978 2.22193 R8 2.08865 -0.00003 0.00000 -0.00279 -0.00279 2.08585 R9 3.10411 -0.02886 0.00000 -0.10943 -0.10943 2.99467 R10 2.22384 0.01478 0.00000 -0.02284 -0.02286 2.20098 R11 2.01774 0.02164 0.00000 0.02230 0.02230 2.04004 R12 2.68727 0.05144 0.00000 0.02465 0.02485 2.71213 R13 2.08645 0.00100 0.00000 0.00132 0.00132 2.08777 R14 2.07714 0.00046 0.00000 -0.00055 -0.00055 2.07659 R15 2.84526 0.08216 0.00000 0.11964 0.11984 2.96510 R16 2.99888 0.05827 0.00000 0.10414 0.10388 3.10276 R17 2.98546 -0.02014 0.00000 -0.03977 -0.03941 2.94605 R18 2.65333 -0.00543 0.00000 -0.00205 -0.00241 2.65093 R19 2.30780 0.01398 0.00000 -0.00156 -0.00156 2.30624 R20 2.92966 -0.00240 0.00000 -0.02763 -0.02692 2.90273 R21 2.09563 0.00300 0.00000 -0.00274 -0.00274 2.09289 R22 3.03600 -0.03194 0.00000 -0.07197 -0.07199 2.96402 R23 2.18108 -0.02719 0.00000 -0.05303 -0.05303 2.12805 R24 2.64595 -0.00543 0.00000 -0.00151 -0.00129 2.64466 R25 2.30266 0.00183 0.00000 0.00145 0.00145 2.30412 A1 2.06745 -0.00612 0.00000 -0.00969 -0.01002 2.05744 A2 2.12067 0.00021 0.00000 -0.00598 -0.00592 2.11475 A3 2.09500 0.00585 0.00000 0.01543 0.01546 2.11046 A4 2.06672 0.00268 0.00000 0.00018 0.00005 2.06677 A5 2.08684 -0.00728 0.00000 -0.01580 -0.01563 2.07121 A6 1.97689 -0.00534 0.00000 0.00288 0.00256 1.97945 A7 1.96111 -0.00672 0.00000 -0.00939 -0.00922 1.95190 A8 1.48537 0.02356 0.00000 0.02365 0.02279 1.50816 A9 2.20577 -0.01982 0.00000 -0.01836 -0.01840 2.18736 A10 1.85079 -0.01125 0.00000 -0.03897 -0.03916 1.81163 A11 1.90670 0.02218 0.00000 0.02821 0.02825 1.93495 A12 1.99054 -0.01045 0.00000 0.00538 0.00655 1.99710 A13 1.99750 -0.00510 0.00000 0.00113 0.00053 1.99803 A14 1.71716 -0.00511 0.00000 -0.00675 -0.00773 1.70944 A15 2.18724 0.00713 0.00000 -0.01311 -0.01256 2.17468 A16 1.28573 0.03419 0.00000 0.06080 0.06195 1.34769 A17 2.08579 -0.00509 0.00000 0.00504 0.00413 2.08992 A18 1.81803 -0.00987 0.00000 -0.00450 -0.00509 1.81294 A19 1.98792 0.00419 0.00000 0.02492 0.02513 2.01305 A20 1.97774 -0.00583 0.00000 -0.00002 -0.00015 1.97759 A21 2.05026 -0.00811 0.00000 -0.00951 -0.00982 2.04044 A22 2.06542 -0.00683 0.00000 -0.01005 -0.00995 2.05547 A23 2.09571 0.00608 0.00000 0.01579 0.01574 2.11145 A24 2.12200 0.00071 0.00000 -0.00578 -0.00583 2.11616 A25 2.51582 0.02494 0.00000 0.02497 0.02166 2.53748 A26 1.37474 0.05332 0.00000 0.00145 0.00092 1.37566 A27 1.85929 -0.02865 0.00000 -0.03737 -0.03699 1.82230 A28 1.58712 -0.00371 0.00000 0.03092 0.03089 1.61801 A29 1.94411 -0.00746 0.00000 -0.01088 -0.01143 1.93268 A30 2.29985 0.00624 0.00000 0.01253 0.01273 2.31258 A31 2.03672 -0.00074 0.00000 -0.00171 -0.00136 2.03536 A32 1.84216 0.00016 0.00000 -0.00488 -0.00456 1.83760 A33 2.06442 -0.01327 0.00000 -0.01048 -0.01053 2.05389 A34 2.11274 0.00218 0.00000 0.00135 0.00099 2.11373 A35 1.75756 0.00501 0.00000 0.02503 0.02500 1.78256 A36 2.14595 -0.00641 0.00000 -0.00776 -0.00762 2.13833 A37 2.03668 -0.01163 0.00000 -0.01638 -0.01650 2.02018 A38 1.11859 0.05604 0.00000 0.04211 0.04221 1.16080 A39 1.52490 -0.01110 0.00000 -0.00217 -0.00157 1.52333 A40 2.09943 -0.02421 0.00000 -0.03260 -0.03312 2.06631 A41 1.98174 -0.00477 0.00000 -0.01688 -0.01700 1.96475 A42 2.25053 -0.00403 0.00000 0.01926 0.01916 2.26968 A43 2.04928 0.00727 0.00000 -0.00311 -0.00296 2.04632 A44 1.89438 0.00647 0.00000 0.00698 0.00720 1.90158 A45 3.28931 -0.00278 0.00000 -0.00166 -0.00307 3.28624 A46 3.23732 -0.01236 0.00000 0.10956 0.10719 3.34451 D1 -0.62092 -0.01866 0.00000 -0.02511 -0.02541 -0.64633 D2 3.12427 0.00079 0.00000 -0.00345 -0.00380 3.12046 D3 2.53189 -0.01311 0.00000 -0.00133 -0.00165 2.53024 D4 -0.00612 0.00634 0.00000 0.02033 0.01996 0.01384 D5 -0.13458 0.00293 0.00000 0.02933 0.02918 -0.10540 D6 3.01858 0.00637 0.00000 0.03306 0.03309 3.05167 D7 2.99597 -0.00257 0.00000 0.00577 0.00534 3.00131 D8 -0.13405 0.00087 0.00000 0.00950 0.00925 -0.12480 D9 0.66789 0.02048 0.00000 0.02476 0.02479 0.69268 D10 2.50657 0.01764 0.00000 -0.00807 -0.00862 2.49795 D11 -1.74470 0.01737 0.00000 0.01225 0.01205 -1.73264 D12 -3.04104 0.00134 0.00000 -0.00176 -0.00174 -3.04278 D13 -1.20236 -0.00150 0.00000 -0.03460 -0.03515 -1.23751 D14 0.82955 -0.00177 0.00000 -0.01428 -0.01447 0.81508 D15 -0.03626 -0.00539 0.00000 -0.01782 -0.01791 -0.05417 D16 1.28677 0.02979 0.00000 0.04613 0.04689 1.33366 D17 -3.00576 0.01591 0.00000 0.02828 0.02809 -2.97767 D18 -1.62937 -0.02511 0.00000 -0.02527 -0.02458 -1.65395 D19 -0.30633 0.01007 0.00000 0.03869 0.04022 -0.26612 D20 1.68432 -0.00381 0.00000 0.02083 0.02141 1.70573 D21 2.50121 -0.01841 0.00000 -0.02428 -0.02428 2.47693 D22 -2.45894 0.01677 0.00000 0.03967 0.04052 -2.41842 D23 -0.46829 0.00289 0.00000 0.02182 0.02171 -0.44657 D24 -0.94832 -0.00719 0.00000 0.14590 0.14614 -0.80218 D25 1.00442 -0.00795 0.00000 0.14174 0.14143 1.14585 D26 3.10333 0.00577 0.00000 0.15339 0.15354 -3.02631 D27 -0.64131 -0.00929 0.00000 0.00950 0.00941 -0.63190 D28 -3.04582 0.00533 0.00000 -0.00366 -0.00381 -3.04963 D29 -2.24583 -0.02014 0.00000 -0.00960 -0.00929 -2.25513 D30 1.63285 -0.00552 0.00000 -0.02276 -0.02252 1.61032 D31 2.33903 -0.02794 0.00000 -0.03561 -0.03592 2.30310 D32 -0.06548 -0.01332 0.00000 -0.04878 -0.04915 -0.11463 D33 -1.37516 0.01419 0.00000 0.01958 0.02066 -1.35450 D34 0.64942 0.00290 0.00000 -0.00925 -0.00843 0.64099 D35 2.78927 -0.00795 0.00000 -0.00556 -0.00537 2.78390 D36 0.57197 0.01375 0.00000 0.02661 0.02701 0.59898 D37 2.59655 0.00246 0.00000 -0.00223 -0.00208 2.59447 D38 -1.54678 -0.00839 0.00000 0.00147 0.00098 -1.54580 D39 2.60491 0.01664 0.00000 0.01819 0.01910 2.62401 D40 -1.65369 0.00535 0.00000 -0.01065 -0.00999 -1.66368 D41 0.48616 -0.00550 0.00000 -0.00695 -0.00693 0.47923 D42 0.75687 0.01162 0.00000 -0.01483 -0.01477 0.74210 D43 -2.39648 0.00816 0.00000 -0.01847 -0.01855 -2.41502 D44 3.12908 -0.00234 0.00000 0.00399 0.00400 3.13308 D45 -0.02426 -0.00579 0.00000 0.00036 0.00022 -0.02404 D46 0.41911 0.00651 0.00000 -0.13559 -0.13616 0.28295 D47 -1.48684 -0.00180 0.00000 -0.12854 -0.12866 -1.61550 D48 2.73226 0.00537 0.00000 -0.13077 -0.13061 2.60165 D49 -1.71383 0.02333 0.00000 0.04823 0.04797 -1.66586 D50 2.13883 0.03372 0.00000 0.06276 0.06239 2.20122 D51 0.09288 0.01215 0.00000 0.00959 0.00977 0.10265 D52 -2.33765 0.02254 0.00000 0.02412 0.02418 -2.31346 D53 -3.12892 -0.01928 0.00000 0.00836 0.00839 -3.12053 D54 0.72374 -0.00889 0.00000 0.02289 0.02281 0.74655 D55 1.41316 0.02523 0.00000 -0.03029 -0.03047 1.38269 D56 -0.05547 -0.02133 0.00000 -0.01550 -0.01558 -0.07104 D57 -3.13013 0.00449 0.00000 -0.01528 -0.01526 3.13780 D58 -0.08324 -0.00014 0.00000 -0.00290 -0.00322 -0.08647 D59 -2.38464 0.01693 0.00000 0.00139 0.00122 -2.38342 D60 2.32298 -0.01869 0.00000 -0.02400 -0.02418 2.29880 D61 0.02158 -0.00163 0.00000 -0.01970 -0.01974 0.00184 D62 1.35922 0.00845 0.00000 0.02507 0.02449 1.38371 D63 0.05904 -0.01347 0.00000 -0.00747 -0.00716 0.05189 D64 -3.01863 0.01624 0.00000 0.00690 0.00721 -3.01142 D65 -2.55706 -0.00485 0.00000 0.02444 0.02377 -2.53329 D66 2.42595 -0.02678 0.00000 -0.00810 -0.00788 2.41807 D67 -0.65172 0.00293 0.00000 0.00627 0.00649 -0.64523 D68 -1.05404 -0.03700 0.00000 -0.03688 -0.03682 -1.09086 D69 -0.00356 0.02202 0.00000 0.01475 0.01459 0.01103 D70 3.08204 -0.00440 0.00000 0.00313 0.00319 3.08523 Item Value Threshold Converged? Maximum Force 0.082156 0.000450 NO RMS Force 0.018950 0.000300 NO Maximum Displacement 0.097718 0.001800 NO RMS Displacement 0.032399 0.001200 NO Predicted change in Energy=-4.622239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593715 2.372009 0.661825 2 6 0 0.663959 3.056925 0.730909 3 6 0 1.686400 2.611791 1.802066 4 6 0 1.717913 1.151973 1.953522 5 6 0 0.663055 0.376278 1.060839 6 6 0 -0.601777 1.033622 0.893856 7 1 0 2.514198 2.827998 0.995529 8 1 0 0.688713 4.144230 0.524078 9 1 0 -1.517572 2.904714 0.396832 10 1 0 2.326901 0.903533 0.992296 11 1 0 2.245069 0.628153 2.736549 12 1 0 0.639582 -0.710697 1.257093 13 1 0 -1.545764 0.472746 0.936966 14 1 0 1.852809 3.111356 2.772163 15 6 0 2.940519 2.632739 -0.501833 16 6 0 1.420245 2.295097 -0.573884 17 6 0 1.339278 0.765424 -0.459759 18 6 0 2.852853 0.354035 -0.462797 19 8 0 3.710011 1.459829 -0.495625 20 1 0 0.804980 2.847261 -1.310867 21 1 0 0.662322 0.144758 -1.111408 22 8 0 3.365272 -0.751145 -0.514406 23 8 0 3.552733 3.688216 -0.525521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433745 0.000000 3 C 2.560579 1.546256 0.000000 4 C 2.915577 2.496887 1.467992 0.000000 5 C 2.391992 2.700875 2.567912 1.584712 0.000000 6 C 1.358375 2.392153 2.924246 2.553010 1.435196 7 H 3.158861 1.883034 1.175797 2.088272 3.072772 8 H 2.191885 1.107078 2.230919 3.472199 3.806079 9 H 1.098867 2.212205 3.510829 3.995466 3.404267 10 H 3.285670 2.733276 1.996025 1.164708 1.746734 11 H 3.924819 3.524406 2.262784 1.079543 2.318234 12 H 3.373194 3.804267 3.525869 2.262157 1.104799 13 H 2.142265 3.406364 3.971246 3.485158 2.214393 14 H 3.314459 2.362847 1.103786 2.127804 3.438720 15 C 3.729998 2.623416 2.623205 3.117082 3.566567 16 C 2.364091 1.689626 2.411695 2.789824 2.632019 17 C 2.752367 2.669218 2.940309 2.473198 1.709073 18 C 4.149196 3.677201 3.404069 2.786287 2.667804 19 O 4.549046 3.651512 3.271300 3.171995 3.588956 20 H 2.464493 2.057351 3.243870 3.789944 3.427957 21 H 3.111692 3.445991 3.952634 3.394488 2.184550 22 O 5.177952 4.832112 4.415201 3.525098 3.324824 23 O 4.509459 3.212812 3.171680 3.993087 4.672870 6 7 8 9 10 6 C 0.000000 7 H 3.597141 0.000000 8 H 3.387917 2.299375 0.000000 9 H 2.141658 4.076701 2.533828 0.000000 10 H 2.933218 1.933561 3.661284 4.374846 0.000000 11 H 3.415326 2.818316 4.436222 4.981412 1.767753 12 H 2.171535 4.013099 4.910198 4.297041 2.350086 13 H 1.098887 4.694032 4.317772 2.491386 3.896944 14 H 3.724246 1.916809 2.734197 4.128482 2.875269 15 C 4.129526 1.569066 2.899608 4.555891 2.366242 16 C 2.798956 1.985893 2.271553 3.153521 2.282848 17 C 2.381575 2.784333 3.578757 3.670409 1.761515 18 C 3.773171 2.891694 4.474707 5.132791 1.641910 19 O 4.550146 2.350616 4.168218 5.496526 2.106269 20 H 3.182618 2.870758 2.250037 2.883363 3.376223 21 H 2.531622 3.881804 4.321028 3.826759 2.787854 22 O 4.572316 3.976745 5.675131 6.167481 2.467048 23 O 5.130444 2.032762 3.084189 5.212735 3.400131 11 12 13 14 15 11 H 0.000000 12 H 2.561034 0.000000 13 H 4.199174 2.505745 0.000000 14 H 2.514246 4.286659 4.677660 0.000000 15 C 3.871580 4.423426 5.182899 3.482992 0.000000 16 C 3.797104 3.605095 3.794844 3.471227 1.558982 17 C 3.325008 2.369829 3.218691 4.026466 2.460205 18 C 3.268082 2.998374 4.617496 4.366678 2.280724 19 O 3.644817 4.148583 5.536229 4.105506 1.402810 20 H 4.835273 4.390995 4.027043 4.223603 2.293704 21 H 4.188738 2.518356 3.029696 5.029919 3.428091 22 O 3.704865 3.251035 5.265232 5.292258 3.410461 23 O 4.659944 5.569076 6.202644 3.754628 1.220410 16 17 18 19 20 16 C 0.000000 17 C 1.536060 0.000000 18 C 2.415042 1.568490 0.000000 19 O 2.438611 2.470599 1.399492 0.000000 20 H 1.107511 2.311689 3.336043 3.320962 0.000000 21 H 2.342506 1.126118 2.294105 3.375945 2.713606 22 O 3.614728 2.531328 1.219287 2.237768 4.487535 23 O 2.547671 3.666937 3.407423 2.234130 2.978946 21 22 23 21 H 0.000000 22 O 2.909466 0.000000 23 O 4.610188 4.443332 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 -2.390822 0.441841 -0.613777 2 6 0 -1.362844 1.273866 -0.060043 3 6 0 -0.806942 0.923521 1.339650 4 6 0 -0.655173 -0.525439 1.519878 5 6 0 -1.158230 -1.395766 0.294816 6 6 0 -2.322489 -0.894170 -0.378005 7 1 0 0.239924 1.266140 0.928334 8 1 0 -1.394501 2.362078 -0.261078 9 1 0 -3.190637 0.865002 -1.237265 10 1 0 0.313382 -0.665611 0.888374 11 1 0 -0.423797 -1.005485 2.458724 12 1 0 -1.121222 -2.483150 0.486669 13 1 0 -3.126159 -1.568166 -0.705718 14 1 0 -1.106689 1.408004 2.285045 15 6 0 1.250354 1.173628 -0.268512 16 6 0 -0.058551 0.653794 -0.937065 17 6 0 0.014820 -0.877095 -0.834725 18 6 0 1.441944 -1.098575 -0.222824 19 8 0 2.094091 0.104868 0.068736 20 1 0 -0.391900 1.149603 -1.869606 21 1 0 -0.261053 -1.554931 -1.690631 22 8 0 2.066888 -2.129948 -0.042893 23 8 0 1.682801 2.296693 -0.065743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841141 0.9435737 0.6908769 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 479.6363742322 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.004172 0.008774 0.005482 Ang= -1.28 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) = 0.425015512668E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0009 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 -0.043955623 -0.018575239 0.021209430 2 6 0.050837191 -0.023968276 -0.017449732 3 6 -0.010743304 0.022649553 -0.007950033 4 6 -0.010480150 -0.045419300 -0.067471925 5 6 0.037609627 0.021869791 -0.010107566 6 6 -0.039787231 0.023485886 0.009911546 7 1 0.015414778 0.011830883 0.076240175 8 1 -0.003393640 0.002967344 0.004844279 9 1 0.000739704 0.003058154 0.002583568 10 1 0.046564921 -0.001431968 0.064117393 11 1 -0.010384812 -0.000975926 0.025936164 12 1 0.002726448 -0.000595547 -0.002200143 13 1 0.001213248 -0.002728024 -0.002040052 14 1 -0.009938747 0.011735278 -0.003857448 15 6 -0.022511649 -0.013129522 -0.042791887 16 6 -0.010025487 0.017746253 0.010213478 17 6 -0.001656323 -0.014322358 0.012858778 18 6 -0.027915977 -0.005900614 -0.029127846 19 8 -0.005824942 0.001964207 -0.004934509 20 1 0.013229599 -0.011593496 -0.023073318 21 1 0.015906707 0.014495765 -0.007188982 22 8 0.003924706 0.000243474 0.001137253 23 8 0.008450956 0.006593684 -0.010858625 ------------------------------------------------------------------- Cartesian Forces: Max 0.076240175 RMS 0.023516756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059911253 RMS 0.011313039 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 --- -0.01983 -0.00303 0.00316 0.00660 0.01091 Eigenvalues --- 0.01204 0.01410 0.01636 0.01657 0.01899 Eigenvalues --- 0.01983 0.02245 0.02542 0.02913 0.03016 Eigenvalues --- 0.03448 0.04239 0.04341 0.05685 0.06148 Eigenvalues --- 0.07076 0.07453 0.07844 0.08146 0.08802 Eigenvalues --- 0.09074 0.09745 0.10175 0.11007 0.11454 Eigenvalues --- 0.11598 0.12419 0.13155 0.14240 0.15336 Eigenvalues --- 0.16330 0.17087 0.18085 0.18860 0.20776 Eigenvalues --- 0.21423 0.23700 0.26333 0.28584 0.33712 Eigenvalues --- 0.33940 0.34384 0.35357 0.36023 0.36615 Eigenvalues --- 0.36689 0.41573 0.44089 0.46760 0.48345 Eigenvalues --- 0.56948 0.59950 0.65403 0.77403 0.81523 Eigenvalues --- 1.18191 1.20844 3.15529 Eigenvectors required to have negative eigenvalues: A46 D26 D31 D50 D24 1 -0.31935 -0.25408 0.23180 -0.20389 -0.19715 D47 D60 D48 D25 D29 1 0.19637 0.19424 0.19273 -0.18474 0.17980 RFO step: Lambda0=7.335334911D-02 Lambda=-7.04246130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.04338545 RMS(Int)= 0.00783901 Iteration 2 RMS(Cart)= 0.00800304 RMS(Int)= 0.00135688 Iteration 3 RMS(Cart)= 0.00017215 RMS(Int)= 0.00135507 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00135507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70939 0.03411 0.00000 0.01579 0.01554 2.72493 R2 2.56696 -0.01907 0.00000 -0.03086 -0.03110 2.53585 R3 2.07656 0.00024 0.00000 0.00081 0.00081 2.07736 R4 2.92200 -0.01272 0.00000 -0.11816 -0.11816 2.80384 R5 2.09208 0.00193 0.00000 0.00514 0.00514 2.09722 R6 2.77410 0.02563 0.00000 0.02431 0.02469 2.79880 R7 2.22193 0.00124 0.00000 -0.00415 -0.00323 2.21870 R8 2.08585 0.00042 0.00000 0.00189 0.00189 2.08774 R9 2.99467 -0.01258 0.00000 -0.12607 -0.12587 2.86880 R10 2.20098 -0.01468 0.00000 -0.03363 -0.03519 2.16579 R11 2.04004 0.01421 0.00000 0.01283 0.01283 2.05287 R12 2.71213 0.03515 0.00000 0.00743 0.00744 2.71957 R13 2.08777 0.00014 0.00000 -0.00153 -0.00153 2.08624 R14 2.07659 0.00027 0.00000 0.00131 0.00131 2.07790 R15 2.96510 0.05991 0.00000 0.08586 0.08780 3.05290 R16 3.10276 0.02027 0.00000 0.05194 0.05014 3.15290 R17 2.94605 -0.00786 0.00000 -0.02748 -0.02721 2.91884 R18 2.65093 0.00020 0.00000 -0.00075 -0.00209 2.64884 R19 2.30624 0.01015 0.00000 -0.00085 -0.00085 2.30539 R20 2.90273 0.00164 0.00000 -0.02103 -0.01959 2.88314 R21 2.09289 0.00222 0.00000 -0.00385 -0.00385 2.08905 R22 2.96402 -0.00932 0.00000 -0.09098 -0.09052 2.87350 R23 2.12805 -0.01339 0.00000 -0.06178 -0.06178 2.06627 R24 2.64466 -0.00265 0.00000 -0.00468 -0.00544 2.63922 R25 2.30412 0.00138 0.00000 0.00121 0.00121 2.30532 A1 2.05744 -0.00511 0.00000 -0.00172 -0.00210 2.05533 A2 2.11475 -0.00038 0.00000 -0.00742 -0.00730 2.10745 A3 2.11046 0.00535 0.00000 0.00855 0.00866 2.11912 A4 2.06677 0.00194 0.00000 0.01070 0.01032 2.07709 A5 2.07121 -0.00585 0.00000 -0.01752 -0.01761 2.05360 A6 1.97945 -0.00402 0.00000 0.01556 0.01585 1.99530 A7 1.95190 -0.00470 0.00000 0.00004 0.00062 1.95252 A8 1.50816 0.00556 0.00000 -0.02073 -0.02419 1.48398 A9 2.18736 -0.00994 0.00000 0.01158 0.01158 2.19894 A10 1.81163 -0.00009 0.00000 0.05398 0.05745 1.86908 A11 1.93495 0.01207 0.00000 -0.00650 -0.00744 1.92751 A12 1.99710 -0.00359 0.00000 -0.03318 -0.03222 1.96487 A13 1.99803 -0.00419 0.00000 0.01291 0.01182 2.00985 A14 1.70944 0.00198 0.00000 -0.00463 -0.00449 1.70494 A15 2.17468 -0.00458 0.00000 -0.02664 -0.02460 2.15008 A16 1.34769 0.01022 0.00000 -0.00465 -0.00287 1.34482 A17 2.08992 0.00695 0.00000 0.01885 0.01752 2.10744 A18 1.81294 -0.00214 0.00000 -0.00593 -0.00812 1.80483 A19 2.01305 0.00220 0.00000 0.02280 0.02250 2.03555 A20 1.97759 -0.00258 0.00000 0.02010 0.01964 1.99724 A21 2.04044 -0.00643 0.00000 -0.00142 -0.00261 2.03784 A22 2.05547 -0.00385 0.00000 -0.00401 -0.00407 2.05140 A23 2.11145 0.00454 0.00000 0.00963 0.00959 2.12103 A24 2.11616 -0.00072 0.00000 -0.00588 -0.00594 2.11022 A25 2.53748 -0.02978 0.00000 -0.07430 -0.07646 2.46103 A26 1.37566 0.01759 0.00000 0.00587 0.00436 1.38002 A27 1.82230 -0.00378 0.00000 0.08536 0.08873 1.91103 A28 1.61801 0.00048 0.00000 -0.03332 -0.03315 1.58486 A29 1.93268 -0.00150 0.00000 -0.00609 -0.00684 1.92584 A30 2.31258 0.00253 0.00000 0.01190 0.01216 2.32474 A31 2.03536 -0.00220 0.00000 -0.00894 -0.00946 2.02590 A32 1.83760 -0.00130 0.00000 -0.02030 -0.02000 1.81759 A33 2.05389 -0.00711 0.00000 0.03415 0.03377 2.08767 A34 2.11373 -0.00172 0.00000 0.02950 0.02823 2.14195 A35 1.78256 0.00230 0.00000 0.03639 0.03606 1.81862 A36 2.13833 -0.00578 0.00000 0.00196 0.00010 2.13844 A37 2.02018 -0.00874 0.00000 0.02442 0.02292 2.04311 A38 1.16080 0.02262 0.00000 -0.00689 -0.00530 1.15549 A39 1.52333 -0.00502 0.00000 -0.02316 -0.02574 1.49758 A40 2.06631 -0.01067 0.00000 0.00778 0.00775 2.07406 A41 1.96475 -0.00221 0.00000 -0.01439 -0.01470 1.95005 A42 2.26968 0.00178 0.00000 0.01430 0.01401 2.28370 A43 2.04632 -0.00017 0.00000 0.00143 0.00188 2.04820 A44 1.90158 0.00202 0.00000 0.00303 0.00390 1.90548 A45 3.28624 0.00768 0.00000 0.04383 0.04323 3.32948 A46 3.34451 0.04127 0.00000 -0.01453 -0.02209 3.32242 D1 -0.64633 -0.01466 0.00000 0.02512 0.02543 -0.62090 D2 3.12046 0.00008 0.00000 0.00496 0.00544 3.12591 D3 2.53024 -0.00986 0.00000 0.04420 0.04413 2.57437 D4 0.01384 0.00487 0.00000 0.02403 0.02415 0.03799 D5 -0.10540 0.00371 0.00000 -0.00118 -0.00128 -0.10669 D6 3.05167 0.00625 0.00000 0.01800 0.01777 3.06944 D7 3.00131 -0.00120 0.00000 -0.02054 -0.02046 2.98085 D8 -0.12480 0.00135 0.00000 -0.00136 -0.00140 -0.12620 D9 0.69268 0.01299 0.00000 0.00285 0.00187 0.69456 D10 2.49795 0.01495 0.00000 0.05280 0.05425 2.55220 D11 -1.73264 0.01170 0.00000 -0.00151 -0.00167 -1.73432 D12 -3.04278 -0.00178 0.00000 0.01069 0.00980 -3.03298 D13 -1.23751 0.00018 0.00000 0.06064 0.06218 -1.17533 D14 0.81508 -0.00307 0.00000 0.00634 0.00625 0.82133 D15 -0.05417 -0.00009 0.00000 -0.04204 -0.04207 -0.09624 D16 1.33366 0.01177 0.00000 -0.04843 -0.04660 1.28706 D17 -2.97767 0.00856 0.00000 -0.07168 -0.07090 -3.04858 D18 -1.65395 -0.00500 0.00000 -0.04111 -0.03875 -1.69270 D19 -0.26612 0.00686 0.00000 -0.04750 -0.04328 -0.30940 D20 1.70573 0.00365 0.00000 -0.07075 -0.06759 1.63815 D21 2.47693 -0.00720 0.00000 -0.03106 -0.03155 2.44538 D22 -2.41842 0.00466 0.00000 -0.03746 -0.03608 -2.45451 D23 -0.44657 0.00145 0.00000 -0.06070 -0.06039 -0.50696 D24 -0.80218 0.00374 0.00000 -0.19321 -0.19178 -0.99395 D25 1.14585 0.00023 0.00000 -0.19651 -0.19597 0.94988 D26 -3.02631 0.01303 0.00000 -0.18652 -0.18524 3.07163 D27 -0.63190 -0.00975 0.00000 0.05917 0.05940 -0.57250 D28 -3.04963 0.00118 0.00000 0.01026 0.01007 -3.03956 D29 -2.25513 -0.01734 0.00000 0.06903 0.06818 -2.18695 D30 1.61032 -0.00642 0.00000 0.02012 0.01884 1.62917 D31 2.30310 -0.01943 0.00000 0.08109 0.08177 2.38487 D32 -0.11463 -0.00850 0.00000 0.03218 0.03243 -0.08220 D33 -1.35450 0.00721 0.00000 0.04915 0.05075 -1.30375 D34 0.64099 0.00039 0.00000 0.03817 0.04092 0.68190 D35 2.78390 0.00152 0.00000 0.02811 0.02831 2.81221 D36 0.59898 0.00040 0.00000 0.05538 0.05568 0.65466 D37 2.59447 -0.00642 0.00000 0.04439 0.04584 2.64031 D38 -1.54580 -0.00529 0.00000 0.03433 0.03324 -1.51257 D39 2.62401 0.00187 0.00000 0.07929 0.08091 2.70492 D40 -1.66368 -0.00495 0.00000 0.06830 0.07107 -1.59261 D41 0.47923 -0.00383 0.00000 0.05824 0.05847 0.53770 D42 0.74210 0.00881 0.00000 -0.04175 -0.04214 0.69995 D43 -2.41502 0.00630 0.00000 -0.06084 -0.06093 -2.47595 D44 3.13308 -0.00071 0.00000 0.01862 0.01813 -3.13197 D45 -0.02404 -0.00322 0.00000 -0.00047 -0.00065 -0.02469 D46 0.28295 0.00277 0.00000 0.20868 0.20693 0.48988 D47 -1.61550 0.00029 0.00000 0.22417 0.22232 -1.39319 D48 2.60165 0.00318 0.00000 0.22772 0.22678 2.82843 D49 -1.66586 0.00472 0.00000 -0.08273 -0.08467 -1.75053 D50 2.20122 0.01588 0.00000 -0.13925 -0.14120 2.06002 D51 0.10265 0.00693 0.00000 0.01197 0.01277 0.11542 D52 -2.31346 0.01809 0.00000 -0.04455 -0.04376 -2.35722 D53 -3.12053 -0.01181 0.00000 -0.03831 -0.03839 3.12427 D54 0.74655 -0.00064 0.00000 -0.09484 -0.09491 0.65164 D55 1.38269 0.00987 0.00000 0.02153 0.01957 1.40226 D56 -0.07104 -0.00766 0.00000 -0.01353 -0.01411 -0.08515 D57 3.13780 0.00754 0.00000 0.02686 0.02626 -3.11913 D58 -0.08647 -0.00384 0.00000 -0.00896 -0.01005 -0.09652 D59 -2.38342 0.01147 0.00000 -0.08430 -0.08468 -2.46810 D60 2.29880 -0.01826 0.00000 0.05129 0.05063 2.34943 D61 0.00184 -0.00294 0.00000 -0.02406 -0.02400 -0.02215 D62 1.38371 0.00663 0.00000 -0.02263 -0.02385 1.35986 D63 0.05189 -0.00057 0.00000 0.00127 0.00206 0.05395 D64 -3.01142 0.00901 0.00000 -0.02007 -0.02008 -3.03150 D65 -2.53329 -0.00618 0.00000 0.03263 0.03190 -2.50139 D66 2.41807 -0.01338 0.00000 0.05653 0.05781 2.47589 D67 -0.64523 -0.00380 0.00000 0.03519 0.03567 -0.60957 D68 -1.09086 -0.01825 0.00000 0.02315 0.02222 -1.06864 D69 0.01103 0.00509 0.00000 0.00791 0.00780 0.01883 D70 3.08523 -0.00305 0.00000 0.02704 0.02738 3.11261 Item Value Threshold Converged? Maximum Force 0.059911 0.000450 NO RMS Force 0.011313 0.000300 NO Maximum Displacement 0.192386 0.001800 NO RMS Displacement 0.042998 0.001200 NO Predicted change in Energy=-8.026274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571614 2.343604 0.652460 2 6 0 0.683565 3.044782 0.762707 3 6 0 1.653022 2.625217 1.804611 4 6 0 1.710246 1.151816 1.943728 5 6 0 0.697779 0.385273 1.111883 6 6 0 -0.573489 1.023576 0.893829 7 1 0 2.471925 2.929804 1.020327 8 1 0 0.686115 4.133584 0.547864 9 1 0 -1.482295 2.868590 0.330755 10 1 0 2.286834 0.929009 0.978628 11 1 0 2.295343 0.648977 2.708539 12 1 0 0.682068 -0.702461 1.299979 13 1 0 -1.505624 0.440310 0.893290 14 1 0 1.803164 3.111432 2.785227 15 6 0 2.944677 2.608191 -0.490631 16 6 0 1.433358 2.303810 -0.585553 17 6 0 1.352612 0.783304 -0.489256 18 6 0 2.804635 0.331843 -0.490719 19 8 0 3.683529 1.417128 -0.506069 20 1 0 0.799430 2.893613 -1.272825 21 1 0 0.647652 0.193364 -1.081351 22 8 0 3.292774 -0.785374 -0.532718 23 8 0 3.592282 3.641455 -0.526280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441971 0.000000 3 C 2.521063 1.483727 0.000000 4 C 2.880037 2.456055 1.481060 0.000000 5 C 2.378548 2.682372 2.531741 1.518106 0.000000 6 C 1.341915 2.383832 2.890005 2.516780 1.439132 7 H 3.121231 1.810474 1.174086 2.143377 3.103323 8 H 2.190171 1.109799 2.188491 3.447930 3.790527 9 H 1.099293 2.215531 3.472995 3.967532 3.395548 10 H 3.205962 2.663380 1.990249 1.146086 1.684785 11 H 3.913906 3.481950 2.266095 1.086334 2.273997 12 H 3.357009 3.785564 3.502977 2.215831 1.103989 13 H 2.133753 3.404832 3.947324 3.457092 2.214904 14 H 3.282959 2.312689 1.104787 2.134677 3.384361 15 C 3.706880 2.621849 2.633781 3.093695 3.543722 16 C 2.356729 1.711442 2.421661 2.793030 2.665173 17 C 2.727764 2.670079 2.957147 2.486587 1.775071 18 C 4.093054 3.664704 3.443010 2.792235 2.647646 19 O 4.506305 3.641268 3.304797 3.156856 3.549252 20 H 2.426725 2.044424 3.204883 3.769570 3.462504 21 H 3.019312 3.395943 3.905568 3.346467 2.202185 22 O 5.111619 4.812088 4.447924 3.519927 3.287724 23 O 4.517950 3.236996 3.197894 3.980113 4.654508 6 7 8 9 10 6 C 0.000000 7 H 3.595032 0.000000 8 H 3.373195 2.204864 0.000000 9 H 2.132383 4.014363 2.519791 0.000000 10 H 2.863142 2.009771 3.607931 4.288129 0.000000 11 H 3.415215 2.843135 4.404614 4.985087 1.752450 12 H 2.172691 4.058959 4.894183 4.286755 2.310895 13 H 1.099580 4.694105 4.308516 2.492696 3.824768 14 H 3.685785 1.896076 2.701553 4.108241 2.874144 15 C 4.099418 1.615526 2.916573 4.510051 2.326184 16 C 2.802678 2.012297 2.278394 3.107994 2.250592 17 C 2.383384 2.852923 3.569904 3.613521 1.746049 18 C 3.715802 3.023799 4.474374 5.048532 1.668445 19 O 4.498533 2.466994 4.180239 5.430723 2.096030 20 H 3.174325 2.838503 2.205738 2.788971 3.337827 21 H 2.466125 3.902964 4.263937 3.699669 2.733424 22 O 4.500592 4.109537 5.670845 6.074399 2.497037 23 O 5.120903 2.038048 3.137162 5.204148 3.365458 11 12 13 14 15 11 H 0.000000 12 H 2.532406 0.000000 13 H 4.217348 2.501463 0.000000 14 H 2.512331 4.243654 4.654288 0.000000 15 C 3.807210 4.391594 5.140051 3.505360 0.000000 16 C 3.785833 3.627304 3.781167 3.485853 1.544585 17 C 3.336567 2.420431 3.193523 4.042947 2.421753 18 C 3.255028 2.963389 4.528309 4.411449 2.280652 19 O 3.584804 4.094293 5.462572 4.151996 1.401703 20 H 4.809097 4.423217 4.003002 4.186014 2.301169 21 H 4.157612 2.544489 2.932029 4.980036 3.384769 22 O 3.682116 3.190837 5.153682 5.330365 3.411631 23 O 4.593586 5.538427 6.184752 3.801046 1.219959 16 17 18 19 20 16 C 0.000000 17 C 1.525691 0.000000 18 C 2.403757 1.520589 0.000000 19 O 2.419875 2.415614 1.396615 0.000000 20 H 1.105476 2.318059 3.345924 3.329558 0.000000 21 H 2.305891 1.093423 2.240669 3.323416 2.711281 22 O 3.606006 2.495370 1.219925 2.237054 4.505494 23 O 2.540426 3.631325 3.402233 2.226290 2.986071 21 22 23 21 H 0.000000 22 O 2.873256 0.000000 23 O 4.568182 4.436954 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 -2.357958 0.400168 -0.651387 2 6 0 -1.366690 1.263121 -0.058107 3 6 0 -0.867837 0.955301 1.304918 4 6 0 -0.676683 -0.499400 1.507017 5 6 0 -1.142414 -1.377077 0.359227 6 6 0 -2.282806 -0.913089 -0.385973 7 1 0 0.153124 1.386987 0.917924 8 1 0 -1.421265 2.346844 -0.290957 9 1 0 -3.115560 0.803514 -1.338262 10 1 0 0.271271 -0.618829 0.874060 11 1 0 -0.398410 -0.935589 2.462226 12 1 0 -1.088787 -2.460910 0.562264 13 1 0 -3.044193 -1.617800 -0.750318 14 1 0 -1.202827 1.434306 2.242409 15 6 0 1.246314 1.168351 -0.251289 16 6 0 -0.035085 0.663106 -0.950207 17 6 0 0.055785 -0.856050 -0.842325 18 6 0 1.424705 -1.105203 -0.228998 19 8 0 2.077546 0.089817 0.081259 20 1 0 -0.401015 1.176948 -1.858028 21 1 0 -0.255645 -1.522527 -1.651271 22 8 0 2.031202 -2.144155 -0.026616 23 8 0 1.706166 2.280799 -0.053056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2875814 0.9552786 0.6980890 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 481.0559606541 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004575 0.005456 -0.000153 Ang= 0.82 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) = 0.511093318334E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0011 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 -0.043257316 0.005223260 0.016555147 2 6 0.011665615 -0.010835843 -0.043146465 3 6 0.014564453 0.012417153 0.017300834 4 6 0.011065966 -0.022711824 -0.043632122 5 6 0.004589996 0.004883973 -0.021785506 6 6 -0.039766983 -0.000007879 0.013638346 7 1 0.021563729 0.005997061 0.072377320 8 1 -0.004268239 0.003355023 0.004506571 9 1 0.000443637 0.003265253 0.002859104 10 1 0.058035370 0.000636024 0.056633989 11 1 -0.010940993 0.000529149 0.025159014 12 1 0.002315092 -0.002189257 -0.003582508 13 1 0.001364842 -0.002719720 -0.001887175 14 1 -0.010488425 0.010588111 -0.001861496 15 6 -0.016463418 -0.009204691 -0.048253770 16 6 -0.010126229 0.018128366 0.019013269 17 6 -0.014181654 -0.007888855 0.020934273 18 6 -0.010658734 -0.011179985 -0.030029557 19 8 0.004200628 0.003610235 -0.002467614 20 1 0.013901875 -0.011301416 -0.026572815 21 1 0.002411342 0.002533938 -0.019077140 22 8 0.005419410 -0.000604712 0.000961342 23 8 0.008610039 0.007476635 -0.007643039 ------------------------------------------------------------------- Cartesian Forces: Max 0.072377320 RMS 0.020906558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057235966 RMS 0.011486364 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 --- -0.02178 -0.00371 0.00315 0.00713 0.01092 Eigenvalues --- 0.01198 0.01406 0.01639 0.01667 0.01941 Eigenvalues --- 0.01983 0.02243 0.02560 0.02917 0.03175 Eigenvalues --- 0.03523 0.04262 0.04557 0.05648 0.06147 Eigenvalues --- 0.07097 0.07486 0.07832 0.08230 0.08986 Eigenvalues --- 0.09269 0.09781 0.10229 0.10991 0.11482 Eigenvalues --- 0.11608 0.12510 0.13167 0.15252 0.15503 Eigenvalues --- 0.16335 0.17446 0.18107 0.19194 0.20865 Eigenvalues --- 0.21451 0.24901 0.26428 0.29550 0.33756 Eigenvalues --- 0.33997 0.34494 0.35435 0.36069 0.36645 Eigenvalues --- 0.36780 0.42073 0.44197 0.46758 0.48333 Eigenvalues --- 0.57044 0.60061 0.65462 0.77525 0.82009 Eigenvalues --- 1.18195 1.20887 3.21323 Eigenvectors required to have negative eigenvalues: A46 D31 D26 D48 D47 1 -0.31665 0.25577 -0.23977 0.21214 0.21036 D24 D25 D29 D50 D46 1 -0.19366 -0.19363 0.19238 -0.19103 0.18577 RFO step: Lambda0=6.128349438D-02 Lambda=-6.83812740D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.05107960 RMS(Int)= 0.00484108 Iteration 2 RMS(Cart)= 0.00693660 RMS(Int)= 0.00109311 Iteration 3 RMS(Cart)= 0.00006345 RMS(Int)= 0.00109261 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00109261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72493 0.03191 0.00000 0.00271 0.00298 2.72791 R2 2.53585 0.00509 0.00000 0.01035 0.01028 2.54613 R3 2.07736 0.00036 0.00000 0.00012 0.00012 2.07748 R4 2.80384 0.03455 0.00000 0.12908 0.12900 2.93284 R5 2.09722 0.00241 0.00000 -0.00145 -0.00145 2.09576 R6 2.79880 0.02312 0.00000 0.01153 0.01293 2.81172 R7 2.21870 0.00847 0.00000 -0.04779 -0.04781 2.17089 R8 2.08774 0.00158 0.00000 -0.00023 -0.00023 2.08752 R9 2.86880 0.02684 0.00000 0.11593 0.11602 2.98482 R10 2.16579 0.00153 0.00000 -0.04313 -0.04317 2.12262 R11 2.05287 0.01157 0.00000 0.01222 0.01222 2.06509 R12 2.71957 0.03567 0.00000 0.00223 0.00182 2.72139 R13 2.08624 0.00151 0.00000 -0.00643 -0.00643 2.07980 R14 2.07790 0.00029 0.00000 0.00114 0.00114 2.07904 R15 3.05290 0.05724 0.00000 0.14003 0.14022 3.19312 R16 3.15290 0.02572 0.00000 0.06185 0.06183 3.21473 R17 2.91884 -0.00189 0.00000 0.00286 0.00306 2.92190 R18 2.64884 0.00224 0.00000 0.00692 0.00530 2.65414 R19 2.30539 0.01113 0.00000 -0.00228 -0.00228 2.30311 R20 2.88314 0.00625 0.00000 -0.02704 -0.02676 2.85638 R21 2.08905 0.00252 0.00000 -0.00012 -0.00012 2.08892 R22 2.87350 0.00973 0.00000 0.03392 0.03386 2.90736 R23 2.06627 0.00741 0.00000 0.00444 0.00444 2.07071 R24 2.63922 0.00301 0.00000 -0.00245 -0.00274 2.63648 R25 2.30532 0.00269 0.00000 -0.00126 -0.00126 2.30407 A1 2.05533 -0.00436 0.00000 0.00622 0.00623 2.06156 A2 2.10745 -0.00086 0.00000 -0.01181 -0.01192 2.09553 A3 2.11912 0.00500 0.00000 0.00459 0.00453 2.12365 A4 2.07709 0.00039 0.00000 0.01497 0.01408 2.09117 A5 2.05360 -0.00602 0.00000 -0.00112 -0.00123 2.05237 A6 1.99530 -0.00232 0.00000 -0.01074 -0.01000 1.98530 A7 1.95252 -0.00399 0.00000 -0.01415 -0.01389 1.93863 A8 1.48398 0.01505 0.00000 -0.01631 -0.01802 1.46595 A9 2.19894 -0.01305 0.00000 -0.01048 -0.01069 2.18825 A10 1.86908 -0.00348 0.00000 0.02887 0.03007 1.89915 A11 1.92751 0.01193 0.00000 0.01843 0.01807 1.94558 A12 1.96487 -0.00629 0.00000 -0.00567 -0.00542 1.95945 A13 2.00985 -0.00558 0.00000 -0.01134 -0.01306 1.99679 A14 1.70494 0.00141 0.00000 0.01370 0.01456 1.71950 A15 2.15008 -0.00133 0.00000 -0.02021 -0.01803 2.13205 A16 1.34482 0.02045 0.00000 0.00656 0.00741 1.35224 A17 2.10744 0.00438 0.00000 0.03358 0.03305 2.14049 A18 1.80483 -0.00714 0.00000 -0.02450 -0.02632 1.77850 A19 2.03555 0.00282 0.00000 0.03500 0.03416 2.06971 A20 1.99724 -0.00144 0.00000 -0.00096 -0.00198 1.99526 A21 2.03784 -0.00761 0.00000 0.01202 0.01119 2.04903 A22 2.05140 -0.00116 0.00000 0.00997 0.00940 2.06080 A23 2.12103 0.00313 0.00000 0.00150 0.00163 2.12266 A24 2.11022 -0.00203 0.00000 -0.01231 -0.01218 2.09804 A25 2.46103 -0.01117 0.00000 -0.05468 -0.05888 2.40215 A26 1.38002 0.01768 0.00000 -0.00960 -0.01070 1.36932 A27 1.91103 -0.00680 0.00000 0.08134 0.08140 1.99243 A28 1.58486 0.00051 0.00000 -0.01870 -0.01714 1.56772 A29 1.92584 -0.00099 0.00000 0.00309 0.00280 1.92864 A30 2.32474 0.00245 0.00000 0.01372 0.01362 2.33836 A31 2.02590 -0.00304 0.00000 -0.02098 -0.02118 2.00472 A32 1.81759 0.00406 0.00000 -0.00145 -0.00135 1.81624 A33 2.08767 -0.01043 0.00000 -0.02308 -0.02311 2.06455 A34 2.14195 -0.00250 0.00000 0.03368 0.03397 2.17592 A35 1.81862 -0.00490 0.00000 0.01143 0.01087 1.82949 A36 2.13844 -0.00097 0.00000 0.01400 0.01388 2.15231 A37 2.04311 -0.00470 0.00000 0.01362 0.01298 2.05609 A38 1.15549 0.02417 0.00000 0.00080 0.00117 1.15666 A39 1.49758 -0.00715 0.00000 -0.04575 -0.04760 1.44998 A40 2.07406 -0.00940 0.00000 0.02057 0.02141 2.09547 A41 1.95005 -0.00016 0.00000 -0.01699 -0.01694 1.93311 A42 2.28370 0.00034 0.00000 0.00338 0.00345 2.28715 A43 2.04820 -0.00063 0.00000 0.01441 0.01417 2.06237 A44 1.90548 0.00131 0.00000 0.00385 0.00449 1.90998 A45 3.32948 0.00627 0.00000 0.04986 0.04854 3.37802 A46 3.32242 0.02596 0.00000 -0.03746 -0.04318 3.27925 D1 -0.62090 -0.01378 0.00000 0.01990 0.02078 -0.60012 D2 3.12591 0.00077 0.00000 0.01827 0.01928 -3.13799 D3 2.57437 -0.00934 0.00000 0.04066 0.04087 2.61524 D4 0.03799 0.00521 0.00000 0.03903 0.03938 0.07737 D5 -0.10669 0.00448 0.00000 -0.00392 -0.00406 -0.11075 D6 3.06944 0.00646 0.00000 0.02385 0.02360 3.09305 D7 2.98085 -0.00018 0.00000 -0.02536 -0.02503 2.95583 D8 -0.12620 0.00180 0.00000 0.00241 0.00264 -0.12357 D9 0.69456 0.01234 0.00000 0.01737 0.01783 0.71239 D10 2.55220 0.01440 0.00000 0.04169 0.04298 2.59518 D11 -1.73432 0.01484 0.00000 0.01974 0.02057 -1.71375 D12 -3.03298 -0.00302 0.00000 0.02177 0.02179 -3.01119 D13 -1.17533 -0.00096 0.00000 0.04609 0.04693 -1.12840 D14 0.82133 -0.00052 0.00000 0.02414 0.02452 0.84586 D15 -0.09624 -0.00046 0.00000 -0.06922 -0.06840 -0.16464 D16 1.28706 0.02252 0.00000 -0.05632 -0.05456 1.23250 D17 -3.04858 0.01405 0.00000 -0.08502 -0.08387 -3.13245 D18 -1.69270 -0.01468 0.00000 -0.05822 -0.05554 -1.74824 D19 -0.30940 0.00830 0.00000 -0.04531 -0.04170 -0.35110 D20 1.63815 -0.00017 0.00000 -0.07402 -0.07101 1.56713 D21 2.44538 -0.01196 0.00000 -0.08100 -0.08071 2.36467 D22 -2.45451 0.01102 0.00000 -0.06810 -0.06686 -2.52137 D23 -0.50696 0.00254 0.00000 -0.09680 -0.09618 -0.60314 D24 -0.99395 0.00182 0.00000 -0.16025 -0.15937 -1.15332 D25 0.94988 0.00200 0.00000 -0.17911 -0.17896 0.77092 D26 3.07163 0.01063 0.00000 -0.14010 -0.13866 2.93297 D27 -0.57250 -0.00774 0.00000 0.09263 0.09340 -0.47910 D28 -3.03956 0.00379 0.00000 0.02542 0.02582 -3.01375 D29 -2.18695 -0.01990 0.00000 0.07183 0.07113 -2.11582 D30 1.62917 -0.00837 0.00000 0.00463 0.00355 1.63272 D31 2.38487 -0.02250 0.00000 0.10181 0.10289 2.48776 D32 -0.08220 -0.01097 0.00000 0.03461 0.03532 -0.04688 D33 -1.30375 0.00582 0.00000 0.06117 0.06217 -1.24158 D34 0.68190 0.00273 0.00000 0.05785 0.06022 0.74212 D35 2.81221 -0.00049 0.00000 0.04915 0.04953 2.86174 D36 0.65466 -0.00088 0.00000 0.03450 0.03465 0.68931 D37 2.64031 -0.00396 0.00000 0.03118 0.03269 2.67301 D38 -1.51257 -0.00718 0.00000 0.02248 0.02201 -1.49056 D39 2.70492 0.00350 0.00000 0.08706 0.08815 2.79308 D40 -1.59261 0.00042 0.00000 0.08374 0.08620 -1.50641 D41 0.53770 -0.00281 0.00000 0.07504 0.07551 0.61321 D42 0.69995 0.00847 0.00000 -0.04388 -0.04465 0.65531 D43 -2.47595 0.00661 0.00000 -0.07118 -0.07162 -2.54758 D44 -3.13197 -0.00081 0.00000 0.02017 0.02028 -3.11170 D45 -0.02469 -0.00267 0.00000 -0.00713 -0.00670 -0.03139 D46 0.48988 0.00148 0.00000 0.19773 0.19665 0.68652 D47 -1.39319 -0.00355 0.00000 0.20463 0.20402 -1.18916 D48 2.82843 0.00093 0.00000 0.21825 0.21747 3.04590 D49 -1.75053 0.00769 0.00000 -0.08261 -0.08196 -1.83249 D50 2.06002 0.01843 0.00000 -0.10905 -0.10876 1.95126 D51 0.11542 0.00631 0.00000 0.00101 0.00145 0.11686 D52 -2.35722 0.01705 0.00000 -0.02543 -0.02536 -2.38258 D53 3.12427 -0.00955 0.00000 -0.04191 -0.04153 3.08275 D54 0.65164 0.00119 0.00000 -0.06835 -0.06833 0.58331 D55 1.40226 0.00959 0.00000 0.01616 0.01456 1.41683 D56 -0.08515 -0.00746 0.00000 -0.00199 -0.00234 -0.08749 D57 -3.11913 0.00496 0.00000 0.03024 0.02913 -3.09000 D58 -0.09652 -0.00252 0.00000 0.00028 -0.00006 -0.09658 D59 -2.46810 0.01159 0.00000 -0.04880 -0.04943 -2.51753 D60 2.34943 -0.01748 0.00000 -0.00082 -0.00055 2.34889 D61 -0.02215 -0.00337 0.00000 -0.04990 -0.04991 -0.07207 D62 1.35986 0.00231 0.00000 -0.04714 -0.04893 1.31093 D63 0.05395 -0.00196 0.00000 -0.00155 -0.00135 0.05260 D64 -3.03150 0.00819 0.00000 -0.01969 -0.02004 -3.05154 D65 -2.50139 -0.00888 0.00000 -0.00106 -0.00233 -2.50372 D66 2.47589 -0.01315 0.00000 0.04453 0.04525 2.52113 D67 -0.60957 -0.00300 0.00000 0.02639 0.02656 -0.58301 D68 -1.06864 -0.01773 0.00000 0.01906 0.01941 -1.04923 D69 0.01883 0.00579 0.00000 0.00256 0.00264 0.02147 D70 3.11261 -0.00282 0.00000 0.01779 0.01841 3.13102 Item Value Threshold Converged? Maximum Force 0.057236 0.000450 NO RMS Force 0.011486 0.000300 NO Maximum Displacement 0.287383 0.001800 NO RMS Displacement 0.052557 0.001200 NO Predicted change in Energy=-4.622479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611832 2.323622 0.642677 2 6 0 0.628713 3.052965 0.756387 3 6 0 1.665771 2.647757 1.837590 4 6 0 1.774580 1.167849 1.946600 5 6 0 0.675994 0.371311 1.138233 6 6 0 -0.597067 1.001374 0.901141 7 1 0 2.433398 3.019994 1.068239 8 1 0 0.605875 4.141444 0.545103 9 1 0 -1.518815 2.831925 0.285482 10 1 0 2.289797 0.966407 0.969029 11 1 0 2.447419 0.685061 2.659631 12 1 0 0.677920 -0.714219 1.319636 13 1 0 -1.516983 0.398446 0.876048 14 1 0 1.788290 3.135774 2.821011 15 6 0 2.978203 2.574403 -0.467928 16 6 0 1.459374 2.311747 -0.590053 17 6 0 1.340455 0.806370 -0.523535 18 6 0 2.792153 0.297017 -0.512021 19 8 0 3.690572 1.364296 -0.496526 20 1 0 0.867943 2.960169 -1.262132 21 1 0 0.602791 0.234900 -1.097984 22 8 0 3.243767 -0.834923 -0.548771 23 8 0 3.669664 3.577158 -0.509436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443546 0.000000 3 C 2.592365 1.551993 0.000000 4 C 2.954824 2.506647 1.487901 0.000000 5 C 2.390730 2.709116 2.578946 1.579500 0.000000 6 C 1.347353 2.394267 2.950923 2.597192 1.440096 7 H 3.152691 1.831727 1.148788 2.153138 3.179448 8 H 2.190162 1.109031 2.241652 3.488887 3.817149 9 H 1.099354 2.209635 3.547471 4.046593 3.405730 10 H 3.219936 2.675470 1.992672 1.123242 1.728331 11 H 4.013976 3.540762 2.266914 1.092799 2.356064 12 H 3.369008 3.809376 3.542176 2.266700 1.100585 13 H 2.140108 3.415377 4.014211 3.545765 2.208762 14 H 3.341454 2.369419 1.104667 2.153488 3.422163 15 C 3.766256 2.692224 2.653916 3.042539 3.568407 16 C 2.410324 1.747084 2.459463 2.800441 2.714029 17 C 2.733775 2.681784 3.011884 2.533910 1.841808 18 C 4.126448 3.726202 3.509329 2.799754 2.684583 19 O 4.552886 3.714347 3.345921 3.111026 3.570173 20 H 2.494639 2.034763 3.215961 3.785546 3.535644 21 H 2.977914 3.373552 3.945808 3.393077 2.241569 22 O 5.124608 4.863910 4.507089 3.520864 3.300673 23 O 4.607594 3.335336 3.223027 3.927878 4.685544 6 7 8 9 10 6 C 0.000000 7 H 3.645060 0.000000 8 H 3.381401 2.207071 0.000000 9 H 2.139994 4.033369 2.509293 0.000000 10 H 2.887873 2.060991 3.618863 4.295686 0.000000 11 H 3.530047 2.825711 4.450741 5.096727 1.721085 12 H 2.178070 4.133916 4.917577 4.297704 2.354905 13 H 1.100181 4.744994 4.315795 2.504115 3.850039 14 H 3.732491 1.871305 2.754857 4.178298 2.896118 15 C 4.139000 1.689726 3.018243 4.566959 2.263713 16 C 2.858267 2.049456 2.316210 3.147501 2.220424 17 C 2.412823 2.937414 3.578311 3.596221 1.776122 18 C 3.738978 3.168680 4.547191 5.064210 1.701163 19 O 4.524271 2.601983 4.279358 5.468381 2.065996 20 H 3.265407 2.807998 2.174899 2.847485 3.312829 21 H 2.454311 3.974971 4.238022 3.627635 2.766520 22 O 4.497359 4.258146 5.737531 6.068274 2.541371 23 O 5.179708 2.080346 3.288963 5.301659 3.302410 11 12 13 14 15 11 H 0.000000 12 H 2.623871 0.000000 13 H 4.356582 2.500479 0.000000 14 H 2.542929 4.278960 4.711759 0.000000 15 C 3.692285 4.393372 5.171823 3.542337 0.000000 16 C 3.766005 3.662521 3.829997 3.524566 1.546203 17 C 3.372333 2.479601 3.207832 4.100325 2.410653 18 C 3.213845 2.974483 4.528320 4.491702 2.285398 19 O 3.459496 4.085920 5.471331 4.214601 1.404509 20 H 4.801155 4.494748 4.101477 4.189264 2.287525 21 H 4.210103 2.598337 2.901206 5.017868 3.393055 22 O 3.638456 3.176332 5.120162 5.407428 3.420608 23 O 4.461064 5.541837 6.238997 3.850489 1.218753 16 17 18 19 20 16 C 0.000000 17 C 1.511531 0.000000 18 C 2.416925 1.538506 0.000000 19 O 2.425831 2.415588 1.395164 0.000000 20 H 1.105410 2.325434 3.370108 3.331696 0.000000 21 H 2.303264 1.095772 2.267270 3.342406 2.743054 22 O 3.617637 2.513381 1.219260 2.244756 4.533889 23 O 2.548165 3.619762 3.395491 2.212998 2.965951 21 22 23 21 H 0.000000 22 O 2.901881 0.000000 23 O 4.574143 4.432764 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 -2.399346 0.350444 -0.666322 2 6 0 -1.429618 1.262817 -0.108624 3 6 0 -0.872624 1.018890 1.319291 4 6 0 -0.606297 -0.426689 1.549987 5 6 0 -1.156992 -1.380616 0.417919 6 6 0 -2.301052 -0.954568 -0.345943 7 1 0 0.078676 1.508749 0.901224 8 1 0 -1.520782 2.335445 -0.375282 9 1 0 -3.146728 0.713444 -1.386204 10 1 0 0.283594 -0.541853 0.874336 11 1 0 -0.218069 -0.802226 2.499967 12 1 0 -1.073041 -2.453452 0.648704 13 1 0 -3.035220 -1.692710 -0.701673 14 1 0 -1.230036 1.516003 2.238761 15 6 0 1.256411 1.159244 -0.258930 16 6 0 -0.028141 0.664807 -0.963345 17 6 0 0.053378 -0.841064 -0.861199 18 6 0 1.432771 -1.119254 -0.239197 19 8 0 2.084831 0.074328 0.071712 20 1 0 -0.383176 1.216427 -1.853062 21 1 0 -0.298329 -1.517644 -1.648129 22 8 0 2.017796 -2.167339 -0.025055 23 8 0 1.753894 2.257230 -0.079216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2711833 0.9344424 0.6891002 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 478.4518470504 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009984 -0.004069 0.000134 Ang= 1.24 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) = 0.569089628012E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0012 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 -0.027209743 0.000851492 0.015256963 2 6 0.040214490 -0.028352581 -0.012486694 3 6 -0.021679743 0.014831828 -0.010086077 4 6 -0.020943277 -0.023565861 -0.054718566 5 6 0.028091720 0.025956724 -0.005708799 6 6 -0.025892671 0.003809865 0.013963511 7 1 0.026438394 0.007873623 0.058604270 8 1 -0.002487938 0.000559193 0.005031767 9 1 -0.000055941 0.002566807 0.003485245 10 1 0.054397339 -0.001063478 0.043000334 11 1 -0.016048806 -0.000839693 0.023806130 12 1 0.003560502 -0.000840395 -0.003336464 13 1 0.001392158 -0.001845936 -0.001253498 14 1 -0.012924811 0.008367086 -0.002494044 15 6 -0.017632900 -0.010610795 -0.046515020 16 6 -0.013380099 0.020346062 0.026839110 17 6 -0.004448636 -0.017727670 0.023652324 18 6 -0.024594328 -0.003311364 -0.028526846 19 8 0.003811675 0.002184499 -0.002401510 20 1 0.013218055 -0.012613284 -0.026825469 21 1 0.005073176 0.003731774 -0.016305652 22 8 0.004728645 0.000819559 0.000837641 23 8 0.006372739 0.008872547 -0.003818653 ------------------------------------------------------------------- Cartesian Forces: Max 0.058604270 RMS 0.020368457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044313458 RMS 0.008860336 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01693 -0.00107 0.00438 0.00761 0.01078 Eigenvalues --- 0.01205 0.01453 0.01660 0.01698 0.01927 Eigenvalues --- 0.01984 0.02243 0.02564 0.02920 0.03130 Eigenvalues --- 0.03528 0.04268 0.04431 0.05811 0.06175 Eigenvalues --- 0.07099 0.07495 0.07804 0.08276 0.09003 Eigenvalues --- 0.09541 0.09796 0.10303 0.10988 0.11475 Eigenvalues --- 0.11600 0.12608 0.13245 0.15355 0.15782 Eigenvalues --- 0.16431 0.18047 0.18151 0.20585 0.20874 Eigenvalues --- 0.21455 0.25944 0.26658 0.30373 0.33770 Eigenvalues --- 0.34026 0.34583 0.35475 0.36096 0.36655 Eigenvalues --- 0.36972 0.42148 0.44309 0.46776 0.48349 Eigenvalues --- 0.57066 0.60224 0.65431 0.77633 0.82597 Eigenvalues --- 1.18199 1.20930 3.22119 Eigenvectors required to have negative eigenvalues: D31 A46 D54 D60 D26 1 -0.27764 0.27669 0.20921 -0.20873 0.19532 D52 D50 D29 D59 D17 1 0.19116 0.18976 -0.18849 0.16914 0.16546 RFO step: Lambda0=6.941105862D-02 Lambda=-4.36158990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.05853513 RMS(Int)= 0.00333407 Iteration 2 RMS(Cart)= 0.00425087 RMS(Int)= 0.00088652 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00088645 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72791 0.01685 0.00000 0.01133 0.01135 2.73926 R2 2.54613 -0.00563 0.00000 0.00053 0.00068 2.54681 R3 2.07748 0.00010 0.00000 -0.00116 -0.00116 2.07632 R4 2.93284 -0.01867 0.00000 -0.11536 -0.11532 2.81753 R5 2.09576 -0.00036 0.00000 0.00022 0.00022 2.09599 R6 2.81172 0.01029 0.00000 0.02135 0.02176 2.83349 R7 2.17089 0.01047 0.00000 0.03985 0.03964 2.21053 R8 2.08752 0.00004 0.00000 0.00100 0.00100 2.08852 R9 2.98482 -0.01853 0.00000 -0.12233 -0.12247 2.86236 R10 2.12262 -0.00092 0.00000 0.01963 0.01972 2.14234 R11 2.06509 0.00602 0.00000 0.01400 0.01400 2.07909 R12 2.72139 0.01868 0.00000 0.01186 0.01201 2.73339 R13 2.07980 0.00029 0.00000 -0.00198 -0.00198 2.07782 R14 2.07904 -0.00012 0.00000 -0.00089 -0.00089 2.07815 R15 3.19312 0.04431 0.00000 0.08067 0.08062 3.27373 R16 3.21473 0.01605 0.00000 0.06650 0.06653 3.28126 R17 2.92190 0.00011 0.00000 0.03572 0.03584 2.95774 R18 2.65414 0.00144 0.00000 0.00763 0.00640 2.66054 R19 2.30311 0.01105 0.00000 0.00231 0.00231 2.30542 R20 2.85638 0.00769 0.00000 -0.01108 -0.01066 2.84572 R21 2.08892 0.00184 0.00000 -0.00673 -0.00673 2.08219 R22 2.90736 -0.00286 0.00000 -0.00644 -0.00631 2.90105 R23 2.07071 0.00319 0.00000 0.01857 0.01857 2.08928 R24 2.63648 0.00173 0.00000 0.00197 0.00195 2.63843 R25 2.30407 0.00097 0.00000 0.00149 0.00149 2.30556 A1 2.06156 -0.00516 0.00000 -0.01358 -0.01453 2.04703 A2 2.09553 0.00051 0.00000 0.00148 0.00129 2.09682 A3 2.12365 0.00447 0.00000 0.00829 0.00793 2.13158 A4 2.09117 0.00046 0.00000 0.02673 0.02531 2.11648 A5 2.05237 -0.00435 0.00000 -0.00625 -0.00642 2.04596 A6 1.98530 -0.00330 0.00000 0.00999 0.00965 1.99495 A7 1.93863 -0.00125 0.00000 0.00856 0.00838 1.94701 A8 1.46595 0.00134 0.00000 -0.00556 -0.00655 1.45941 A9 2.18825 -0.00863 0.00000 -0.01214 -0.01200 2.17625 A10 1.89915 0.00309 0.00000 -0.00365 -0.00297 1.89618 A11 1.94558 0.00699 0.00000 0.00724 0.00702 1.95260 A12 1.95945 -0.00172 0.00000 0.00215 0.00277 1.96222 A13 1.99679 -0.00144 0.00000 -0.00059 -0.00295 1.99384 A14 1.71950 0.00247 0.00000 0.00145 0.00061 1.72011 A15 2.13205 -0.00374 0.00000 -0.03966 -0.03914 2.09291 A16 1.35224 0.00974 0.00000 0.05108 0.05232 1.40456 A17 2.14049 0.00359 0.00000 0.04937 0.04970 2.19019 A18 1.77850 -0.00205 0.00000 -0.08416 -0.08670 1.69180 A19 2.06971 0.00106 0.00000 0.04638 0.04453 2.11424 A20 1.99526 -0.00164 0.00000 0.01205 0.01049 2.00575 A21 2.04903 -0.00451 0.00000 -0.00140 -0.00339 2.04564 A22 2.06080 -0.00417 0.00000 -0.00493 -0.00580 2.05500 A23 2.12266 0.00396 0.00000 0.00577 0.00549 2.12815 A24 2.09804 0.00013 0.00000 -0.00399 -0.00435 2.09369 A25 2.40215 -0.01889 0.00000 -0.03584 -0.03889 2.36326 A26 1.36932 0.00902 0.00000 -0.02212 -0.02152 1.34780 A27 1.99243 -0.00129 0.00000 0.07259 0.07169 2.06412 A28 1.56772 0.00076 0.00000 0.01578 0.01606 1.58377 A29 1.92864 -0.00208 0.00000 -0.01516 -0.01518 1.91346 A30 2.33836 0.00205 0.00000 0.01974 0.01939 2.35775 A31 2.00472 -0.00141 0.00000 -0.01268 -0.01363 1.99109 A32 1.81624 0.00141 0.00000 0.01042 0.01040 1.82664 A33 2.06455 -0.00697 0.00000 -0.00152 -0.00298 2.06157 A34 2.17592 -0.00373 0.00000 0.03644 0.03571 2.21163 A35 1.82949 -0.00276 0.00000 -0.01057 -0.01137 1.81812 A36 2.15231 -0.00084 0.00000 0.05754 0.05603 2.20835 A37 2.05609 -0.00579 0.00000 0.02413 0.02155 2.07764 A38 1.15666 0.01692 0.00000 0.00208 0.00265 1.15932 A39 1.44998 -0.00609 0.00000 -0.06263 -0.06275 1.38723 A40 2.09547 -0.00581 0.00000 0.04054 0.04101 2.13648 A41 1.93311 0.00208 0.00000 0.01866 0.01849 1.95159 A42 2.28715 0.00043 0.00000 -0.00786 -0.00821 2.27893 A43 2.06237 -0.00268 0.00000 -0.00992 -0.00974 2.05263 A44 1.90998 0.00078 0.00000 -0.00472 -0.00454 1.90544 A45 3.37802 0.00544 0.00000 0.06163 0.06008 3.43810 A46 3.27925 0.03709 0.00000 0.01498 0.01217 3.29142 D1 -0.60012 -0.01179 0.00000 0.05479 0.05425 -0.54587 D2 -3.13799 0.00201 0.00000 -0.00191 -0.00198 -3.13997 D3 2.61524 -0.00934 0.00000 0.11193 0.11116 2.72641 D4 0.07737 0.00445 0.00000 0.05522 0.05494 0.13231 D5 -0.11075 0.00290 0.00000 -0.00796 -0.00866 -0.11940 D6 3.09305 0.00429 0.00000 0.05029 0.05001 -3.14012 D7 2.95583 0.00023 0.00000 -0.06640 -0.06711 2.88872 D8 -0.12357 0.00162 0.00000 -0.00814 -0.00844 -0.13200 D9 0.71239 0.01127 0.00000 0.00281 0.00225 0.71464 D10 2.59518 0.01506 0.00000 -0.00305 -0.00330 2.59188 D11 -1.71375 0.01227 0.00000 -0.00672 -0.00672 -1.72046 D12 -3.01119 -0.00244 0.00000 0.05188 0.05151 -2.95968 D13 -1.12840 0.00135 0.00000 0.04602 0.04596 -1.08244 D14 0.84586 -0.00144 0.00000 0.04235 0.04254 0.88840 D15 -0.16464 -0.00022 0.00000 -0.07750 -0.07778 -0.24242 D16 1.23250 0.01147 0.00000 -0.02069 -0.02017 1.21233 D17 -3.13245 0.00926 0.00000 -0.13960 -0.13821 3.01252 D18 -1.74824 -0.00250 0.00000 -0.07277 -0.07211 -1.82035 D19 -0.35110 0.00919 0.00000 -0.01597 -0.01450 -0.36560 D20 1.56713 0.00697 0.00000 -0.13488 -0.13254 1.43459 D21 2.36467 -0.00726 0.00000 -0.07786 -0.07833 2.28634 D22 -2.52137 0.00442 0.00000 -0.02105 -0.02073 -2.54210 D23 -0.60314 0.00221 0.00000 -0.13996 -0.13877 -0.74191 D24 -1.15332 0.00783 0.00000 -0.12709 -0.12638 -1.27970 D25 0.77092 0.00699 0.00000 -0.11990 -0.11967 0.65126 D26 2.93297 0.01698 0.00000 -0.11180 -0.11091 2.82206 D27 -0.47910 -0.00913 0.00000 0.11564 0.11562 -0.36348 D28 -3.01375 0.00061 0.00000 0.02586 0.02490 -2.98884 D29 -2.11582 -0.01645 0.00000 0.09143 0.09154 -2.02428 D30 1.63272 -0.00671 0.00000 0.00165 0.00083 1.63355 D31 2.48776 -0.01948 0.00000 0.16811 0.16965 2.65742 D32 -0.04688 -0.00974 0.00000 0.07833 0.07893 0.03205 D33 -1.24158 0.00221 0.00000 0.04473 0.04522 -1.19636 D34 0.74212 0.00219 0.00000 0.08706 0.08860 0.83072 D35 2.86174 0.00031 0.00000 0.05742 0.05741 2.91915 D36 0.68931 -0.00176 0.00000 0.03701 0.03732 0.72663 D37 2.67301 -0.00178 0.00000 0.07934 0.08071 2.75372 D38 -1.49056 -0.00366 0.00000 0.04970 0.04951 -1.44104 D39 2.79308 -0.00258 0.00000 0.11567 0.11591 2.90898 D40 -1.50641 -0.00260 0.00000 0.15801 0.15929 -1.34712 D41 0.61321 -0.00447 0.00000 0.12836 0.12810 0.74131 D42 0.65531 0.00711 0.00000 -0.07630 -0.07658 0.57872 D43 -2.54758 0.00589 0.00000 -0.13334 -0.13368 -2.68126 D44 -3.11170 -0.00187 0.00000 0.02152 0.02137 -3.09032 D45 -0.03139 -0.00308 0.00000 -0.03552 -0.03572 -0.06711 D46 0.68652 -0.00363 0.00000 0.12498 0.12456 0.81108 D47 -1.18916 -0.00509 0.00000 0.15591 0.15684 -1.03233 D48 3.04590 -0.00361 0.00000 0.14558 0.14456 -3.09273 D49 -1.83249 0.00296 0.00000 -0.06529 -0.06496 -1.89744 D50 1.95126 0.01514 0.00000 -0.13499 -0.13445 1.81681 D51 0.11686 0.00463 0.00000 0.00635 0.00615 0.12301 D52 -2.38258 0.01681 0.00000 -0.06335 -0.06334 -2.44592 D53 3.08275 -0.00658 0.00000 -0.05738 -0.05763 3.02512 D54 0.58331 0.00560 0.00000 -0.12708 -0.12712 0.45618 D55 1.41683 0.00479 0.00000 0.01298 0.01165 1.42848 D56 -0.08749 -0.00425 0.00000 0.01980 0.02003 -0.06746 D57 -3.09000 0.00422 0.00000 0.06656 0.06542 -3.02458 D58 -0.09658 -0.00322 0.00000 -0.02597 -0.02581 -0.12239 D59 -2.51753 0.01094 0.00000 -0.11844 -0.11995 -2.63748 D60 2.34889 -0.01781 0.00000 0.03017 0.03156 2.38045 D61 -0.07207 -0.00365 0.00000 -0.06230 -0.06257 -0.13464 D62 1.31093 0.00135 0.00000 -0.04649 -0.04729 1.26364 D63 0.05260 0.00084 0.00000 0.03962 0.04004 0.09264 D64 -3.05154 0.00650 0.00000 0.01039 0.01020 -3.04134 D65 -2.50372 -0.00951 0.00000 0.05747 0.05666 -2.44707 D66 2.52113 -0.01002 0.00000 0.14358 0.14399 2.66512 D67 -0.58301 -0.00436 0.00000 0.11435 0.11414 -0.46886 D68 -1.04923 -0.01321 0.00000 -0.00090 0.00108 -1.04815 D69 0.02147 0.00206 0.00000 -0.03622 -0.03693 -0.01546 D70 3.13102 -0.00273 0.00000 -0.01126 -0.01141 3.11961 Item Value Threshold Converged? Maximum Force 0.044313 0.000450 NO RMS Force 0.008860 0.000300 NO Maximum Displacement 0.216545 0.001800 NO RMS Displacement 0.058341 0.001200 NO Predicted change in Energy= 1.306430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623710 2.310673 0.648397 2 6 0 0.610116 3.052574 0.817088 3 6 0 1.609982 2.666020 1.853348 4 6 0 1.772001 1.177587 1.934407 5 6 0 0.688718 0.394441 1.222033 6 6 0 -0.594792 0.992240 0.926308 7 1 0 2.380431 3.084415 1.078944 8 1 0 0.584772 4.137850 0.589612 9 1 0 -1.499103 2.792513 0.191508 10 1 0 2.286358 1.009435 0.938219 11 1 0 2.562010 0.745266 2.566422 12 1 0 0.709169 -0.690619 1.398680 13 1 0 -1.486142 0.356409 0.823478 14 1 0 1.705888 3.145275 2.844598 15 6 0 3.021880 2.545569 -0.437416 16 6 0 1.484237 2.308389 -0.608134 17 6 0 1.322865 0.811677 -0.569087 18 6 0 2.762454 0.278493 -0.563123 19 8 0 3.697925 1.311162 -0.474488 20 1 0 0.915781 3.016182 -1.232601 21 1 0 0.534050 0.221512 -1.070909 22 8 0 3.185873 -0.863826 -0.629004 23 8 0 3.757223 3.517609 -0.489856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449552 0.000000 3 C 2.562725 1.490970 0.000000 4 C 2.945698 2.472642 1.499418 0.000000 5 C 2.392378 2.689950 2.531276 1.514693 0.000000 6 C 1.347716 2.389291 2.919242 2.579211 1.446450 7 H 3.131918 1.789860 1.169764 2.176694 3.180932 8 H 2.191451 1.109148 2.194166 3.461378 3.797877 9 H 1.098740 2.215353 3.527623 4.042995 3.405774 10 H 3.200893 2.645539 2.009781 1.133679 1.735287 11 H 4.034616 3.491952 2.259231 1.100208 2.332312 12 H 3.368567 3.789400 3.505026 2.215131 1.099535 13 H 2.143267 3.415208 3.997615 3.538925 2.211404 14 H 3.308607 2.306535 1.105196 2.169012 3.351781 15 C 3.811102 2.765401 2.693616 3.009837 3.581169 16 C 2.454041 1.830070 2.490503 2.797505 2.765060 17 C 2.741972 2.729672 3.064183 2.569649 1.945338 18 C 4.130817 3.772674 3.587173 2.833200 2.738724 19 O 4.575633 3.772962 3.407926 3.087037 3.574057 20 H 2.530994 2.072675 3.182391 3.760782 3.598654 21 H 2.942961 3.403708 3.960370 3.387998 2.304650 22 O 5.120754 4.905496 4.594052 3.568960 3.353409 23 O 4.684537 3.439279 3.290357 3.910736 4.701113 6 7 8 9 10 6 C 0.000000 7 H 3.640391 0.000000 8 H 3.376329 2.138588 0.000000 9 H 2.144456 3.990430 2.512162 0.000000 10 H 2.881226 2.081873 3.578253 4.250489 0.000000 11 H 3.566002 2.777981 4.396233 5.130699 1.672368 12 H 2.180703 4.140800 4.897364 4.297201 2.364261 13 H 1.099708 4.738952 4.317716 2.516775 3.830321 14 H 3.688973 1.891097 2.706855 4.175559 2.921136 15 C 4.165681 1.732386 3.087011 4.571194 2.189309 16 C 2.899849 2.061944 2.364436 3.126359 2.172990 17 C 2.438487 2.999965 3.598720 3.530682 1.799833 18 C 3.741516 3.273458 4.578835 5.005061 1.736367 19 O 4.526738 2.700623 4.337532 5.444910 2.019728 20 H 3.322509 2.737352 2.165218 2.812433 3.258523 21 H 2.420162 4.028301 4.254128 3.512471 2.779928 22 O 4.489700 4.376577 5.767799 5.999254 2.602772 23 O 5.227145 2.131747 3.407989 5.349671 3.239410 11 12 13 14 15 11 H 0.000000 12 H 2.618855 0.000000 13 H 4.424544 2.499303 0.000000 14 H 2.563273 4.218792 4.695929 0.000000 15 C 3.532084 4.380958 5.167644 3.586516 0.000000 16 C 3.699020 3.690810 3.831825 3.559615 1.565167 17 C 3.372137 2.550612 3.168126 4.152786 2.431126 18 C 3.170506 3.000638 4.469821 4.576826 2.285332 19 O 3.295098 4.055680 5.428702 4.283516 1.407896 20 H 4.722256 4.550461 4.131717 4.155056 2.299880 21 H 4.197275 2.638470 2.772737 5.025215 3.462926 22 O 3.631684 3.205552 5.042459 5.507191 3.418710 23 O 4.295958 5.528687 6.261861 3.932581 1.219975 16 17 18 19 20 16 C 0.000000 17 C 1.505892 0.000000 18 C 2.399238 1.535167 0.000000 19 O 2.431611 2.428857 1.396198 0.000000 20 H 1.101850 2.337907 3.369472 3.349948 0.000000 21 H 2.339246 1.105599 2.286237 3.398994 2.825250 22 O 3.599853 2.506332 1.220047 2.239787 4.535648 23 O 2.577337 3.640665 3.389219 2.207297 2.979411 21 22 23 21 H 0.000000 22 O 2.899207 0.000000 23 O 4.646582 4.420721 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 -2.406688 0.290903 -0.709736 2 6 0 -1.485899 1.248749 -0.130184 3 6 0 -0.961476 1.077561 1.254975 4 6 0 -0.620093 -0.354033 1.541769 5 6 0 -1.173355 -1.339335 0.533118 6 6 0 -2.292757 -0.992594 -0.314777 7 1 0 -0.013457 1.608492 0.821707 8 1 0 -1.581598 2.305020 -0.454750 9 1 0 -3.075403 0.593562 -1.527323 10 1 0 0.281355 -0.452021 0.861315 11 1 0 -0.108419 -0.618931 2.479039 12 1 0 -1.060921 -2.397616 0.809482 13 1 0 -2.950455 -1.782234 -0.706263 14 1 0 -1.362088 1.592092 2.147290 15 6 0 1.275614 1.155550 -0.243328 16 6 0 0.005456 0.638610 -0.997794 17 6 0 0.075818 -0.860967 -0.879350 18 6 0 1.445683 -1.123438 -0.238008 19 8 0 2.087520 0.063941 0.119122 20 1 0 -0.353387 1.214744 -1.865765 21 1 0 -0.331013 -1.597555 -1.596481 22 8 0 2.028980 -2.171167 -0.013192 23 8 0 1.806197 2.243277 -0.089475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723923 0.9179197 0.6817707 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 477.2670685780 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.013808 0.004845 -0.001724 Ang= 1.69 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) = 0.757369234652E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0016 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 -0.014350525 0.006784411 0.010791187 2 6 0.002247832 -0.018394952 -0.033322059 3 6 0.008415732 0.006854549 0.001674742 4 6 0.001403746 -0.002055681 -0.046073875 5 6 -0.001011795 0.007184897 -0.008952690 6 6 -0.013479858 -0.003339651 0.013223282 7 1 0.024180971 0.005309399 0.060896255 8 1 -0.003826990 0.001146213 0.003502655 9 1 -0.000729177 0.002831513 0.004807475 10 1 0.045018158 0.001079704 0.042314893 11 1 -0.018278952 -0.002993546 0.027781625 12 1 0.002036141 -0.002837665 -0.004100998 13 1 0.001494780 -0.001662512 0.000075933 14 1 -0.010713718 0.006507538 -0.001641786 15 6 -0.022789267 -0.013183247 -0.051092386 16 6 -0.006407965 0.012772899 0.029199409 17 6 0.005357373 -0.006750359 0.014294337 18 6 -0.026410712 -0.006609107 -0.024702532 19 8 -0.000053808 0.003620539 -0.003495640 20 1 0.012288749 -0.012034651 -0.025089135 21 1 0.011127121 0.009482537 -0.011864142 22 8 0.004639088 0.000374344 0.000610207 23 8 -0.000156924 0.005912828 0.001163245 ------------------------------------------------------------------- Cartesian Forces: Max 0.060896255 RMS 0.017625120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035922265 RMS 0.007702642 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02234 0.00088 0.00488 0.00755 0.01084 Eigenvalues --- 0.01232 0.01461 0.01634 0.01698 0.01918 Eigenvalues --- 0.02193 0.02339 0.02589 0.02960 0.03178 Eigenvalues --- 0.03619 0.04163 0.04471 0.05816 0.06145 Eigenvalues --- 0.07109 0.07580 0.07787 0.08311 0.09042 Eigenvalues --- 0.09666 0.09864 0.10594 0.10975 0.11413 Eigenvalues --- 0.11591 0.12571 0.13439 0.15506 0.15676 Eigenvalues --- 0.16580 0.18018 0.18236 0.20840 0.21095 Eigenvalues --- 0.21896 0.26286 0.26693 0.30585 0.33771 Eigenvalues --- 0.34030 0.34613 0.35478 0.36093 0.36658 Eigenvalues --- 0.37097 0.42140 0.44322 0.46814 0.48366 Eigenvalues --- 0.57013 0.60262 0.65368 0.77706 0.82524 Eigenvalues --- 1.18197 1.20925 3.20847 Eigenvectors required to have negative eigenvalues: D31 A46 D60 D54 D29 1 -0.27927 0.22871 -0.21655 0.21536 -0.21346 D10 D52 D50 D3 D59 1 0.20649 0.20291 0.19943 -0.19363 0.19251 RFO step: Lambda0=5.386024551D-02 Lambda=-4.32390996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.05870464 RMS(Int)= 0.00222127 Iteration 2 RMS(Cart)= 0.00278276 RMS(Int)= 0.00079076 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00079075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73926 0.00627 0.00000 -0.01897 -0.01898 2.72027 R2 2.54681 0.00134 0.00000 0.01051 0.01064 2.55745 R3 2.07632 -0.00018 0.00000 0.00178 0.00178 2.07810 R4 2.81753 0.01845 0.00000 0.04652 0.04639 2.86391 R5 2.09599 0.00049 0.00000 -0.00510 -0.00510 2.09088 R6 2.83349 0.00746 0.00000 0.01129 0.01168 2.84517 R7 2.21053 0.00077 0.00000 -0.03511 -0.03507 2.17547 R8 2.08852 0.00042 0.00000 0.00149 0.00149 2.09001 R9 2.86236 0.00769 0.00000 0.00186 0.00189 2.86424 R10 2.14234 0.00072 0.00000 -0.02567 -0.02574 2.11660 R11 2.07909 0.00401 0.00000 0.00929 0.00929 2.08838 R12 2.73339 0.00698 0.00000 -0.02354 -0.02341 2.70998 R13 2.07782 0.00218 0.00000 -0.00600 -0.00600 2.07182 R14 2.07815 -0.00026 0.00000 0.00222 0.00222 2.08037 R15 3.27373 0.03592 0.00000 0.12119 0.12125 3.39498 R16 3.28126 0.02133 0.00000 0.15440 0.15426 3.43552 R17 2.95774 -0.01069 0.00000 -0.04238 -0.04228 2.91545 R18 2.66054 -0.00025 0.00000 0.00713 0.00595 2.66649 R19 2.30542 0.00457 0.00000 -0.00164 -0.00164 2.30378 R20 2.84572 -0.00289 0.00000 -0.05063 -0.05009 2.79563 R21 2.08219 0.00015 0.00000 -0.01046 -0.01046 2.07173 R22 2.90105 -0.01173 0.00000 -0.12706 -0.12682 2.77423 R23 2.08928 -0.00762 0.00000 -0.03978 -0.03978 2.04950 R24 2.63843 -0.00114 0.00000 0.00472 0.00454 2.64297 R25 2.30556 0.00123 0.00000 0.00260 0.00260 2.30815 A1 2.04703 -0.00042 0.00000 0.01396 0.01269 2.05971 A2 2.09682 -0.00174 0.00000 -0.00904 -0.00859 2.08822 A3 2.13158 0.00205 0.00000 -0.00812 -0.00763 2.12396 A4 2.11648 -0.00286 0.00000 0.03659 0.03337 2.14984 A5 2.04596 -0.00342 0.00000 0.01223 0.01087 2.05683 A6 1.99495 0.00047 0.00000 0.00358 0.00216 1.99711 A7 1.94701 -0.00333 0.00000 -0.01035 -0.01167 1.93533 A8 1.45941 0.00447 0.00000 0.03043 0.03049 1.48989 A9 2.17625 -0.00667 0.00000 -0.03123 -0.03101 2.14524 A10 1.89618 0.00482 0.00000 0.00725 0.00760 1.90379 A11 1.95260 0.00517 0.00000 0.00764 0.00702 1.95962 A12 1.96222 -0.00322 0.00000 0.00859 0.00902 1.97124 A13 1.99384 -0.00068 0.00000 0.01956 0.01841 2.01225 A14 1.72011 0.00056 0.00000 -0.00159 -0.00215 1.71796 A15 2.09291 -0.00087 0.00000 -0.02975 -0.02904 2.06387 A16 1.40456 0.01214 0.00000 0.02924 0.02972 1.43428 A17 2.19019 0.00014 0.00000 0.01066 0.01107 2.20127 A18 1.69180 -0.00075 0.00000 -0.02442 -0.02518 1.66663 A19 2.11424 -0.00015 0.00000 0.03119 0.02739 2.14164 A20 2.00575 0.00036 0.00000 0.00979 0.00760 2.01335 A21 2.04564 -0.00373 0.00000 0.01849 0.01639 2.06202 A22 2.05500 0.00046 0.00000 0.01300 0.01190 2.06690 A23 2.12815 0.00165 0.00000 -0.00885 -0.00848 2.11967 A24 2.09369 -0.00213 0.00000 -0.00734 -0.00697 2.08672 A25 2.36326 -0.01081 0.00000 -0.03004 -0.03092 2.33234 A26 1.34780 0.01013 0.00000 -0.00071 0.00011 1.34791 A27 2.06412 -0.00327 0.00000 0.03610 0.03532 2.09944 A28 1.58377 -0.00278 0.00000 -0.00542 -0.00548 1.57829 A29 1.91346 -0.00127 0.00000 -0.01780 -0.01799 1.89547 A30 2.35775 -0.00065 0.00000 0.01494 0.01479 2.37253 A31 1.99109 0.00074 0.00000 -0.00117 -0.00097 1.99012 A32 1.82664 0.00004 0.00000 -0.00367 -0.00304 1.82360 A33 2.06157 -0.00524 0.00000 0.00061 -0.00086 2.06071 A34 2.21163 -0.00295 0.00000 0.04033 0.03945 2.25107 A35 1.81812 0.00281 0.00000 0.03434 0.03384 1.85195 A36 2.20835 -0.00384 0.00000 0.02253 0.02022 2.22856 A37 2.07764 -0.00529 0.00000 0.00541 0.00249 2.08013 A38 1.15932 0.01543 0.00000 0.02170 0.02064 1.17996 A39 1.38723 -0.00463 0.00000 -0.04984 -0.04980 1.33743 A40 2.13648 -0.00618 0.00000 0.01050 0.01072 2.14719 A41 1.95159 -0.00222 0.00000 -0.00539 -0.00498 1.94661 A42 2.27893 0.00307 0.00000 0.01490 0.01454 2.29347 A43 2.05263 -0.00090 0.00000 -0.00940 -0.00957 2.04306 A44 1.90544 0.00048 0.00000 -0.00837 -0.00899 1.89645 A45 3.43810 -0.00125 0.00000 0.01572 0.01454 3.45264 A46 3.29142 0.02772 0.00000 0.05066 0.04986 3.34128 D1 -0.54587 -0.00916 0.00000 0.10211 0.10261 -0.44326 D2 -3.13997 0.00230 0.00000 -0.00332 -0.00352 3.13970 D3 2.72641 -0.00842 0.00000 0.12958 0.13006 2.85647 D4 0.13231 0.00304 0.00000 0.02414 0.02394 0.15624 D5 -0.11940 0.00292 0.00000 -0.00148 -0.00129 -0.12069 D6 -3.14012 0.00326 0.00000 0.02918 0.02920 -3.11093 D7 2.88872 0.00186 0.00000 -0.02956 -0.02937 2.85935 D8 -0.13200 0.00220 0.00000 0.00110 0.00112 -0.13089 D9 0.71464 0.00707 0.00000 -0.09742 -0.09755 0.61709 D10 2.59188 0.01392 0.00000 -0.07817 -0.07819 2.51369 D11 -1.72046 0.01196 0.00000 -0.05154 -0.05204 -1.77250 D12 -2.95968 -0.00518 0.00000 0.00730 0.00742 -2.95226 D13 -1.08244 0.00167 0.00000 0.02655 0.02678 -1.05566 D14 0.88840 -0.00028 0.00000 0.05318 0.05293 0.94133 D15 -0.24242 0.00039 0.00000 -0.00881 -0.00868 -0.25110 D16 1.21233 0.01394 0.00000 0.02462 0.02515 1.23748 D17 3.01252 0.01314 0.00000 -0.01401 -0.01363 2.99889 D18 -1.82035 -0.00543 0.00000 -0.04249 -0.04201 -1.86236 D19 -0.36560 0.00811 0.00000 -0.00905 -0.00818 -0.37378 D20 1.43459 0.00731 0.00000 -0.04769 -0.04696 1.38763 D21 2.28634 -0.00835 0.00000 -0.06397 -0.06423 2.22211 D22 -2.54210 0.00519 0.00000 -0.03053 -0.03040 -2.57249 D23 -0.74191 0.00439 0.00000 -0.06916 -0.06918 -0.81108 D24 -1.27970 0.00976 0.00000 -0.03782 -0.03655 -1.31625 D25 0.65126 0.00771 0.00000 -0.03900 -0.03868 0.61258 D26 2.82206 0.01564 0.00000 -0.01796 -0.01749 2.80457 D27 -0.36348 -0.00594 0.00000 0.11227 0.11253 -0.25095 D28 -2.98884 0.00227 0.00000 -0.01320 -0.01308 -3.00192 D29 -2.02428 -0.01195 0.00000 0.10375 0.10358 -1.92070 D30 1.63355 -0.00373 0.00000 -0.02172 -0.02203 1.61152 D31 2.65742 -0.01959 0.00000 0.11481 0.11497 2.77238 D32 0.03205 -0.01138 0.00000 -0.01066 -0.01064 0.02141 D33 -1.19636 0.00538 0.00000 0.05917 0.05961 -1.13675 D34 0.83072 0.00057 0.00000 0.07191 0.07288 0.90361 D35 2.91915 -0.00053 0.00000 0.04083 0.04116 2.96031 D36 0.72663 0.00501 0.00000 0.07736 0.07704 0.80367 D37 2.75372 0.00021 0.00000 0.09010 0.09031 2.84403 D38 -1.44104 -0.00090 0.00000 0.05902 0.05859 -1.38245 D39 2.90898 0.00107 0.00000 0.08766 0.08771 2.99669 D40 -1.34712 -0.00374 0.00000 0.10040 0.10097 -1.24615 D41 0.74131 -0.00484 0.00000 0.06933 0.06926 0.81056 D42 0.57872 0.00603 0.00000 -0.10741 -0.10790 0.47082 D43 -2.68126 0.00597 0.00000 -0.13758 -0.13793 -2.81919 D44 -3.09032 -0.00119 0.00000 0.01847 0.01868 -3.07164 D45 -0.06711 -0.00125 0.00000 -0.01170 -0.01136 -0.07847 D46 0.81108 -0.00342 0.00000 0.05079 0.05133 0.86241 D47 -1.03233 -0.00727 0.00000 0.07448 0.07496 -0.95736 D48 -3.09273 -0.00544 0.00000 0.06831 0.06859 -3.02414 D49 -1.89744 0.00282 0.00000 -0.04560 -0.04536 -1.94281 D50 1.81681 0.01474 0.00000 -0.11123 -0.11064 1.70616 D51 0.12301 0.00235 0.00000 -0.00595 -0.00644 0.11657 D52 -2.44592 0.01427 0.00000 -0.07158 -0.07172 -2.51764 D53 3.02512 -0.00422 0.00000 -0.03014 -0.03051 2.99461 D54 0.45618 0.00769 0.00000 -0.09577 -0.09579 0.36039 D55 1.42848 0.00632 0.00000 0.01995 0.01978 1.44826 D56 -0.06746 -0.00394 0.00000 0.01845 0.01849 -0.04897 D57 -3.02458 0.00126 0.00000 0.03404 0.03371 -2.99087 D58 -0.12239 -0.00056 0.00000 -0.01245 -0.01241 -0.13480 D59 -2.63748 0.01063 0.00000 -0.11092 -0.11217 -2.74965 D60 2.38045 -0.01472 0.00000 0.04105 0.04219 2.42263 D61 -0.13464 -0.00353 0.00000 -0.05742 -0.05758 -0.19222 D62 1.26364 0.00303 0.00000 -0.02290 -0.02353 1.24012 D63 0.09264 -0.00215 0.00000 0.02273 0.02278 0.11543 D64 -3.04134 0.00602 0.00000 0.00554 0.00534 -3.03600 D65 -2.44707 -0.00680 0.00000 0.07289 0.07246 -2.37460 D66 2.66512 -0.01198 0.00000 0.11852 0.11877 2.78389 D67 -0.46886 -0.00381 0.00000 0.10133 0.10133 -0.36753 D68 -1.04815 -0.01258 0.00000 -0.02419 -0.02255 -1.07070 D69 -0.01546 0.00380 0.00000 -0.02512 -0.02515 -0.04061 D70 3.11961 -0.00318 0.00000 -0.01027 -0.01034 3.10927 Item Value Threshold Converged? Maximum Force 0.035922 0.000450 NO RMS Force 0.007703 0.000300 NO Maximum Displacement 0.215638 0.001800 NO RMS Displacement 0.058801 0.001200 NO Predicted change in Energy= 5.008560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621879 2.279693 0.625435 2 6 0 0.559778 3.068520 0.856988 3 6 0 1.617396 2.698135 1.877308 4 6 0 1.787308 1.204233 1.956173 5 6 0 0.687263 0.391945 1.302402 6 6 0 -0.573065 0.959899 0.920909 7 1 0 2.368279 3.122530 1.114850 8 1 0 0.517421 4.146844 0.612747 9 1 0 -1.471983 2.719455 0.083925 10 1 0 2.284930 1.043021 0.965761 11 1 0 2.621681 0.803828 2.560153 12 1 0 0.735878 -0.689524 1.475784 13 1 0 -1.434191 0.298469 0.739478 14 1 0 1.690655 3.181403 2.869423 15 6 0 3.039307 2.512087 -0.435848 16 6 0 1.520692 2.310504 -0.618549 17 6 0 1.338973 0.842334 -0.612744 18 6 0 2.688578 0.264782 -0.626885 19 8 0 3.670572 1.251325 -0.490880 20 1 0 0.962483 3.072250 -1.175365 21 1 0 0.516282 0.274394 -1.033299 22 8 0 3.071762 -0.890822 -0.724959 23 8 0 3.809866 3.455543 -0.484387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439506 0.000000 3 C 2.599352 1.515518 0.000000 4 C 2.954938 2.488093 1.505600 0.000000 5 C 2.394938 2.716376 2.552288 1.515693 0.000000 6 C 1.353346 2.394515 2.955381 2.588982 1.434062 7 H 3.144988 1.827591 1.151208 2.173756 3.212021 8 H 2.187331 1.106449 2.215359 3.475106 3.821483 9 H 1.099682 2.201710 3.572246 4.052676 3.400637 10 H 3.177218 2.662823 2.003976 1.120059 1.757772 11 H 4.054873 3.504432 2.250169 1.105122 2.343834 12 H 3.373848 3.812718 3.523425 2.218691 1.096358 13 H 2.144320 3.415100 4.045397 3.560731 2.196859 14 H 3.346099 2.311173 1.105987 2.180039 3.353122 15 C 3.818980 2.851158 2.721605 2.999958 3.612287 16 C 2.477711 1.917068 2.527630 2.814979 2.839986 17 C 2.728375 2.779058 3.117992 2.632738 2.072524 18 C 4.072750 3.820290 3.652344 2.892584 2.782728 19 O 4.552893 3.846555 3.452116 3.088198 3.585320 20 H 2.526109 2.071870 3.144470 3.738496 3.660479 21 H 2.840428 3.373754 3.944440 3.378912 2.344899 22 O 5.051605 4.948637 4.665574 3.636969 3.382531 23 O 4.717488 3.537251 3.310317 3.887862 4.725345 6 7 8 9 10 6 C 0.000000 7 H 3.655966 0.000000 8 H 3.382416 2.174167 0.000000 9 H 2.145841 3.996610 2.504960 0.000000 10 H 2.859554 2.086511 3.589209 4.207429 0.000000 11 H 3.594145 2.743991 4.404095 5.153583 1.647027 12 H 2.177570 4.162542 4.917622 4.293374 2.379369 13 H 1.100884 4.751316 4.316809 2.508456 3.799661 14 H 3.722393 1.881799 2.720503 4.239655 2.923998 15 C 4.159243 1.796547 3.183063 4.545867 2.166044 16 C 2.928801 2.093433 2.427918 3.101099 2.168089 17 C 2.453936 3.040287 3.618917 3.451146 1.851159 18 C 3.676570 3.361986 4.617468 4.882718 1.817996 19 O 4.481800 2.788502 4.420903 5.378818 2.021187 20 H 3.348775 2.687728 2.133115 2.763494 3.232810 21 H 2.339983 4.019492 4.207771 3.343607 2.777615 22 O 4.406678 4.470657 5.804497 5.859523 2.686520 23 O 5.235759 2.178676 3.538615 5.363090 3.201347 11 12 13 14 15 11 H 0.000000 12 H 2.638600 0.000000 13 H 4.474409 2.495491 0.000000 14 H 2.572026 4.223494 4.755275 0.000000 15 C 3.473986 4.382971 5.127736 3.632032 0.000000 16 C 3.685972 3.741968 3.824115 3.599069 1.542792 17 C 3.422586 2.659372 3.132847 4.209562 2.389666 18 C 3.232995 3.024062 4.343421 4.661190 2.282517 19 O 3.257181 4.030768 5.336696 4.351655 1.411044 20 H 4.674695 4.607698 4.135763 4.111261 2.274614 21 H 4.198321 2.696823 2.635842 5.006106 3.424891 22 O 3.723758 3.215609 4.884936 5.604467 3.415322 23 O 4.208634 5.520258 6.242203 3.976713 1.219109 16 17 18 19 20 16 C 0.000000 17 C 1.479384 0.000000 18 C 2.355632 1.468060 0.000000 19 O 2.400030 2.370333 1.398598 0.000000 20 H 1.096312 2.330411 3.340974 3.334372 0.000000 21 H 2.307943 1.084547 2.210008 3.346365 2.836772 22 O 3.558880 2.453360 1.221421 2.236551 4.511969 23 O 2.563091 3.598701 3.385047 2.208624 2.954989 21 22 23 21 H 0.000000 22 O 2.825470 0.000000 23 O 4.611801 4.415151 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 -2.374923 0.215776 -0.781878 2 6 0 -1.558308 1.246056 -0.195499 3 6 0 -1.007803 1.166117 1.214235 4 6 0 -0.649560 -0.252063 1.570973 5 6 0 -1.205808 -1.313522 0.642955 6 6 0 -2.246653 -1.044713 -0.306212 7 1 0 -0.079286 1.691284 0.781412 8 1 0 -1.664064 2.275240 -0.587704 9 1 0 -2.962099 0.435387 -1.685369 10 1 0 0.249355 -0.365015 0.912395 11 1 0 -0.109963 -0.432792 2.518320 12 1 0 -1.063068 -2.348717 0.974614 13 1 0 -2.822174 -1.880800 -0.732452 14 1 0 -1.454521 1.712583 2.065718 15 6 0 1.290566 1.142388 -0.243184 16 6 0 0.059190 0.618041 -1.010636 17 6 0 0.133995 -0.852708 -0.869636 18 6 0 1.428133 -1.135972 -0.237048 19 8 0 2.077710 0.039964 0.151927 20 1 0 -0.315229 1.211910 -1.852674 21 1 0 -0.318277 -1.603842 -1.507987 22 8 0 1.997481 -2.190043 0.000957 23 8 0 1.840602 2.221125 -0.101721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574309 0.9130471 0.6815782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5137025338 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.015740 0.007213 -0.000183 Ang= 1.98 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) = 0.827156950591E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0018 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 -0.006198759 0.014942006 0.012489042 2 6 0.006838509 -0.020166105 -0.009952219 3 6 -0.014400020 0.004434624 -0.008701533 4 6 -0.004298703 0.000782000 -0.043866193 5 6 -0.003399057 0.011714356 0.009949799 6 6 -0.005713812 -0.009250246 0.015453737 7 1 0.025372872 0.007926690 0.051444350 8 1 -0.002829618 0.000610379 0.003637383 9 1 -0.001431494 0.002474914 0.004735460 10 1 0.042161585 -0.001366151 0.029478746 11 1 -0.019674110 -0.004324373 0.028474699 12 1 0.002446168 -0.003974849 -0.003953481 13 1 0.001383669 -0.001274643 0.000353612 14 1 -0.009822860 0.005362280 -0.001966399 15 6 -0.014504710 -0.012493904 -0.048535042 16 6 -0.007000649 0.008690889 0.018669390 17 6 -0.016096229 0.013124970 0.001767858 18 6 0.005292886 -0.019560515 -0.018895818 19 8 0.007617658 0.005536418 -0.002510707 20 1 0.008939840 -0.009305007 -0.025625828 21 1 -0.001890144 0.002280574 -0.016595134 22 8 0.007267212 -0.003509295 0.000317344 23 8 -0.000060233 0.007344988 0.003830933 ------------------------------------------------------------------- Cartesian Forces: Max 0.051444350 RMS 0.015694174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038418699 RMS 0.009891828 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06095 0.00188 0.00565 0.00721 0.01212 Eigenvalues --- 0.01374 0.01480 0.01569 0.01869 0.02024 Eigenvalues --- 0.02179 0.02338 0.02704 0.03060 0.03235 Eigenvalues --- 0.03846 0.03947 0.04438 0.05776 0.06170 Eigenvalues --- 0.07096 0.07575 0.07971 0.08348 0.09036 Eigenvalues --- 0.09620 0.09923 0.10746 0.10945 0.11386 Eigenvalues --- 0.11713 0.12534 0.14983 0.15546 0.15624 Eigenvalues --- 0.16687 0.18110 0.18371 0.20829 0.21173 Eigenvalues --- 0.22443 0.26246 0.26943 0.30528 0.33765 Eigenvalues --- 0.34028 0.34590 0.35478 0.36091 0.36661 Eigenvalues --- 0.37093 0.42129 0.44314 0.46794 0.48302 Eigenvalues --- 0.56994 0.60254 0.65309 0.77775 0.82755 Eigenvalues --- 1.18207 1.20923 3.20575 Eigenvectors required to have negative eigenvalues: D60 D50 D59 D43 D3 1 0.22708 -0.21477 -0.21361 -0.21107 0.20332 D52 D27 D31 D29 D42 1 -0.20299 0.20207 0.20168 0.19872 -0.19168 RFO step: Lambda0=6.948495493D-03 Lambda=-5.77012690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.03574244 RMS(Int)= 0.00118200 Iteration 2 RMS(Cart)= 0.00119673 RMS(Int)= 0.00049652 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00049652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72027 -0.00378 0.00000 -0.01406 -0.01424 2.70603 R2 2.55745 0.00553 0.00000 0.01756 0.01732 2.57477 R3 2.07810 -0.00024 0.00000 -0.00065 -0.00065 2.07744 R4 2.86391 -0.00706 0.00000 -0.02976 -0.02959 2.83432 R5 2.09088 -0.00010 0.00000 -0.00194 -0.00194 2.08895 R6 2.84517 0.00774 0.00000 0.01736 0.01847 2.86365 R7 2.17547 0.01047 0.00000 -0.01813 -0.01728 2.15819 R8 2.09001 -0.00007 0.00000 0.00260 0.00260 2.09261 R9 2.86424 -0.00665 0.00000 -0.06519 -0.06512 2.79913 R10 2.11660 0.02880 0.00000 0.00163 0.00127 2.11788 R11 2.08838 0.00227 0.00000 0.00734 0.00734 2.09571 R12 2.70998 -0.00135 0.00000 -0.01281 -0.01282 2.69716 R13 2.07182 0.00340 0.00000 0.00229 0.00229 2.07410 R14 2.08037 -0.00037 0.00000 -0.00009 -0.00009 2.08028 R15 3.39498 0.03773 0.00000 0.17932 0.17946 3.57445 R16 3.43552 0.03842 0.00000 0.09087 0.09078 3.52629 R17 2.91545 0.00024 0.00000 -0.02853 -0.02881 2.88664 R18 2.66649 0.00388 0.00000 0.00377 0.00347 2.66996 R19 2.30378 0.00549 0.00000 -0.00176 -0.00176 2.30203 R20 2.79563 -0.00348 0.00000 -0.05110 -0.05176 2.74387 R21 2.07173 0.00200 0.00000 -0.00192 -0.00192 2.06981 R22 2.77423 0.01914 0.00000 0.07871 0.07867 2.85290 R23 2.04950 0.00667 0.00000 0.00185 0.00185 2.05135 R24 2.64297 0.00327 0.00000 -0.00144 -0.00160 2.64137 R25 2.30815 0.00557 0.00000 -0.00135 -0.00135 2.30680 A1 2.05971 -0.00078 0.00000 -0.00129 -0.00158 2.05813 A2 2.08822 -0.00096 0.00000 -0.00148 -0.00131 2.08691 A3 2.12396 0.00178 0.00000 0.00118 0.00126 2.12522 A4 2.14984 -0.00335 0.00000 -0.00183 -0.00169 2.14815 A5 2.05683 -0.00163 0.00000 -0.00244 -0.00246 2.05437 A6 1.99711 0.00058 0.00000 0.00727 0.00713 2.00424 A7 1.93533 0.00199 0.00000 0.00767 0.00738 1.94272 A8 1.48989 0.01348 0.00000 0.02019 0.01910 1.50900 A9 2.14524 -0.01297 0.00000 -0.05840 -0.05832 2.08692 A10 1.90379 -0.00096 0.00000 0.04468 0.04529 1.94907 A11 1.95962 0.00580 0.00000 0.00846 0.00691 1.96652 A12 1.97124 -0.00583 0.00000 -0.00778 -0.00825 1.96300 A13 2.01225 -0.00224 0.00000 0.00144 0.00088 2.01313 A14 1.71796 -0.00050 0.00000 0.01755 0.01771 1.73567 A15 2.06387 0.00439 0.00000 -0.01155 -0.01309 2.05078 A16 1.43428 0.02111 0.00000 0.06307 0.06293 1.49721 A17 2.20127 -0.00419 0.00000 0.00011 -0.00210 2.19916 A18 1.66663 -0.00388 0.00000 0.00635 0.00643 1.67305 A19 2.14164 -0.00126 0.00000 0.01426 0.01394 2.15558 A20 2.01335 0.00140 0.00000 0.00866 0.00814 2.02148 A21 2.06202 -0.00271 0.00000 -0.00261 -0.00342 2.05860 A22 2.06690 0.00067 0.00000 0.00407 0.00395 2.07086 A23 2.11967 0.00146 0.00000 -0.00097 -0.00090 2.11877 A24 2.08672 -0.00198 0.00000 -0.00496 -0.00499 2.08173 A25 2.33234 0.00855 0.00000 -0.09145 -0.09071 2.24163 A26 1.34791 0.02780 0.00000 0.00483 0.00411 1.35203 A27 2.09944 -0.01565 0.00000 0.02483 0.02403 2.12347 A28 1.57829 -0.00995 0.00000 -0.03683 -0.03627 1.54202 A29 1.89547 0.00040 0.00000 0.02033 0.02052 1.91599 A30 2.37253 -0.00406 0.00000 -0.01391 -0.01429 2.35824 A31 1.99012 0.00193 0.00000 -0.00317 -0.00307 1.98705 A32 1.82360 0.00490 0.00000 0.00609 0.00582 1.82942 A33 2.06071 -0.00727 0.00000 -0.01353 -0.01336 2.04735 A34 2.25107 -0.00328 0.00000 0.00075 0.00094 2.25202 A35 1.85195 -0.00284 0.00000 0.00775 0.00750 1.85945 A36 2.22856 -0.00189 0.00000 0.00315 0.00288 2.23144 A37 2.08013 0.00157 0.00000 0.01247 0.01194 2.09208 A38 1.17996 0.02711 0.00000 0.02280 0.02258 1.20254 A39 1.33743 -0.00565 0.00000 -0.03138 -0.03225 1.30518 A40 2.14719 -0.01170 0.00000 -0.00482 -0.00415 2.14304 A41 1.94661 -0.00236 0.00000 -0.02749 -0.02733 1.91928 A42 2.29347 0.00085 0.00000 0.01357 0.01325 2.30672 A43 2.04306 0.00164 0.00000 0.01395 0.01410 2.05716 A44 1.89645 0.00044 0.00000 -0.00452 -0.00457 1.89189 A45 3.45264 -0.00956 0.00000 -0.00782 -0.00908 3.44356 A46 3.34128 -0.00186 0.00000 0.08690 0.08642 3.42770 D1 -0.44326 -0.00813 0.00000 0.02424 0.02410 -0.41916 D2 3.13970 0.00328 0.00000 0.01455 0.01444 -3.12904 D3 2.85647 -0.00855 0.00000 0.03513 0.03492 2.89139 D4 0.15624 0.00286 0.00000 0.02544 0.02527 0.18151 D5 -0.12069 0.00229 0.00000 0.01291 0.01267 -0.10802 D6 -3.11093 0.00125 0.00000 0.02750 0.02723 -3.08370 D7 2.85935 0.00245 0.00000 0.00152 0.00134 2.86069 D8 -0.13089 0.00141 0.00000 0.01611 0.01590 -0.11498 D9 0.61709 0.00818 0.00000 -0.01681 -0.01698 0.60012 D10 2.51369 0.01230 0.00000 0.03897 0.03951 2.55320 D11 -1.77250 0.01168 0.00000 0.03122 0.03051 -1.74199 D12 -2.95226 -0.00335 0.00000 -0.00955 -0.00969 -2.96195 D13 -1.05566 0.00077 0.00000 0.04623 0.04679 -1.00887 D14 0.94133 0.00015 0.00000 0.03848 0.03779 0.97912 D15 -0.25110 -0.00268 0.00000 -0.02280 -0.02262 -0.27373 D16 1.23748 0.02030 0.00000 0.05557 0.05593 1.29341 D17 2.99889 0.01661 0.00000 0.07012 0.07002 3.06891 D18 -1.86236 -0.01825 0.00000 -0.06608 -0.06594 -1.92831 D19 -0.37378 0.00473 0.00000 0.01229 0.01261 -0.36117 D20 1.38763 0.00104 0.00000 0.02684 0.02670 1.41433 D21 2.22211 -0.01415 0.00000 -0.09593 -0.09633 2.12578 D22 -2.57249 0.00884 0.00000 -0.01756 -0.01778 -2.59027 D23 -0.81108 0.00515 0.00000 -0.00301 -0.00369 -0.81477 D24 -1.31625 -0.00249 0.00000 -0.03074 -0.03092 -1.34717 D25 0.61258 0.00414 0.00000 -0.01386 -0.01294 0.59964 D26 2.80457 0.00675 0.00000 0.02586 0.02606 2.83063 D27 -0.25095 -0.00330 0.00000 0.05345 0.05354 -0.19742 D28 -3.00192 0.00453 0.00000 -0.00318 -0.00327 -3.00520 D29 -1.92070 -0.01268 0.00000 0.00501 0.00476 -1.91594 D30 1.61152 -0.00486 0.00000 -0.05162 -0.05204 1.55947 D31 2.77238 -0.02372 0.00000 -0.04875 -0.04895 2.72343 D32 0.02141 -0.01590 0.00000 -0.10537 -0.10575 -0.08434 D33 -1.13675 0.00656 0.00000 0.03931 0.03921 -1.09754 D34 0.90361 -0.00110 0.00000 0.01704 0.01745 0.92105 D35 2.96031 -0.00556 0.00000 0.02482 0.02477 2.98509 D36 0.80367 0.01108 0.00000 0.04371 0.04325 0.84693 D37 2.84403 0.00343 0.00000 0.02145 0.02149 2.86552 D38 -1.38245 -0.00103 0.00000 0.02922 0.02882 -1.35363 D39 2.99669 0.00570 0.00000 0.02533 0.02531 3.02199 D40 -1.24615 -0.00196 0.00000 0.00307 0.00355 -1.24260 D41 0.81056 -0.00642 0.00000 0.01084 0.01087 0.82143 D42 0.47082 0.00341 0.00000 -0.05073 -0.05096 0.41986 D43 -2.81919 0.00472 0.00000 -0.06470 -0.06487 -2.88406 D44 -3.07164 -0.00375 0.00000 0.00988 0.00950 -3.06214 D45 -0.07847 -0.00243 0.00000 -0.00408 -0.00440 -0.08288 D46 0.86241 0.00744 0.00000 0.03374 0.03393 0.89635 D47 -0.95736 -0.00952 0.00000 0.00962 0.00938 -0.94799 D48 -3.02414 -0.00011 0.00000 0.02998 0.03017 -2.99397 D49 -1.94281 0.01296 0.00000 -0.04299 -0.04219 -1.98500 D50 1.70616 0.02229 0.00000 -0.03374 -0.03328 1.67289 D51 0.11657 0.00362 0.00000 -0.01705 -0.01691 0.09966 D52 -2.51764 0.01295 0.00000 -0.00779 -0.00800 -2.52564 D53 2.99461 -0.00480 0.00000 0.00082 0.00100 2.99561 D54 0.36039 0.00453 0.00000 0.01008 0.00992 0.37031 D55 1.44826 0.01972 0.00000 0.04175 0.04141 1.48967 D56 -0.04897 -0.00911 0.00000 0.01727 0.01705 -0.03192 D57 -2.99087 -0.00177 0.00000 0.00650 0.00610 -2.98477 D58 -0.13480 0.00374 0.00000 0.01304 0.01282 -0.12197 D59 -2.74965 0.00951 0.00000 -0.03720 -0.03757 -2.78722 D60 2.42263 -0.00817 0.00000 -0.00314 -0.00308 2.41955 D61 -0.19222 -0.00240 0.00000 -0.05338 -0.05347 -0.24569 D62 1.24012 0.00158 0.00000 -0.01149 -0.01321 1.22690 D63 0.11543 -0.01007 0.00000 -0.00435 -0.00423 0.11120 D64 -3.03600 0.00710 0.00000 -0.00071 -0.00096 -3.03696 D65 -2.37460 -0.00470 0.00000 0.03042 0.02921 -2.34540 D66 2.78389 -0.01634 0.00000 0.03756 0.03819 2.82208 D67 -0.36753 0.00083 0.00000 0.04119 0.04146 -0.32607 D68 -1.07070 -0.01790 0.00000 -0.02958 -0.02895 -1.09965 D69 -0.04061 0.01222 0.00000 -0.00720 -0.00696 -0.04757 D70 3.10927 -0.00224 0.00000 -0.01030 -0.00974 3.09953 Item Value Threshold Converged? Maximum Force 0.038419 0.000450 NO RMS Force 0.009892 0.000300 NO Maximum Displacement 0.149106 0.001800 NO RMS Displacement 0.035604 0.001200 NO Predicted change in Energy=-2.213969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621051 2.279221 0.644870 2 6 0 0.545443 3.076329 0.878204 3 6 0 1.605236 2.705022 1.872459 4 6 0 1.787422 1.202529 1.947895 5 6 0 0.696064 0.400592 1.347986 6 6 0 -0.557610 0.951976 0.946243 7 1 0 2.349872 3.184513 1.151406 8 1 0 0.486159 4.154999 0.643858 9 1 0 -1.468285 2.706861 0.090019 10 1 0 2.330189 1.034319 0.981897 11 1 0 2.596539 0.816939 2.600995 12 1 0 0.751902 -0.682865 1.514297 13 1 0 -1.401566 0.276012 0.739705 14 1 0 1.611752 3.186407 2.869695 15 6 0 3.047267 2.479758 -0.459430 16 6 0 1.541037 2.308320 -0.647244 17 6 0 1.329916 0.871843 -0.663105 18 6 0 2.699268 0.236203 -0.663969 19 8 0 3.681274 1.217895 -0.503811 20 1 0 1.011970 3.089425 -1.203691 21 1 0 0.481108 0.327734 -1.065399 22 8 0 3.064068 -0.923971 -0.769032 23 8 0 3.820010 3.420786 -0.495427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431969 0.000000 3 C 2.577720 1.499858 0.000000 4 C 2.942428 2.489553 1.515376 0.000000 5 C 2.399669 2.720836 2.532205 1.481235 0.000000 6 C 1.362509 2.394625 2.934101 2.562276 1.427278 7 H 3.146827 1.828198 1.142065 2.208847 3.244063 8 H 2.178178 1.105424 2.205500 3.480069 3.825628 9 H 1.099336 2.193819 3.552974 4.039101 3.403787 10 H 3.220743 2.714014 2.027290 1.120733 1.790529 11 H 4.039503 3.504261 2.253509 1.109004 2.314126 12 H 3.378588 3.818216 3.512013 2.194315 1.097568 13 H 2.151986 3.413473 4.027913 3.533809 2.187597 14 H 3.279976 2.261674 1.107364 2.194618 3.303763 15 C 3.836177 2.899015 2.750982 3.002288 3.621855 16 C 2.518935 1.976875 2.551548 2.831647 2.886927 17 C 2.738208 2.801925 3.140928 2.671326 2.160632 18 C 4.112360 3.883758 3.704786 2.930373 2.843908 19 O 4.577760 3.898356 3.488286 3.098028 3.606746 20 H 2.596222 2.133566 3.156332 3.754224 3.720306 21 H 2.819233 3.366972 3.942863 3.398774 2.424034 22 O 5.083272 5.005922 4.719666 3.678794 3.441464 23 O 4.725090 3.567674 3.320305 3.875810 4.720040 6 7 8 9 10 6 C 0.000000 7 H 3.671480 0.000000 8 H 3.382344 2.161683 0.000000 9 H 2.154546 3.991618 2.494733 0.000000 10 H 2.889193 2.156955 3.640517 4.245143 0.000000 11 H 3.564421 2.787035 4.407577 5.138053 1.655196 12 H 2.170302 4.200215 4.922724 4.295118 2.392312 13 H 1.100839 4.764679 4.315001 2.517056 3.815715 14 H 3.660394 1.870119 2.675721 4.176504 2.951511 15 C 4.159949 1.891516 3.253146 4.554523 2.163543 16 C 2.963645 2.158024 2.487959 3.123845 2.213580 17 C 2.481769 3.111462 3.633069 3.429929 1.932091 18 C 3.703022 3.479971 4.686708 4.903177 1.866034 19 O 4.487930 2.894816 4.489152 5.393293 2.016547 20 H 3.413867 2.710259 2.196671 2.823420 3.276883 21 H 2.348472 4.070342 4.191604 3.285631 2.847768 22 O 4.424692 4.591056 5.868374 5.870530 2.727496 23 O 5.228479 2.220177 3.598833 5.368286 3.177622 11 12 13 14 15 11 H 0.000000 12 H 2.614002 0.000000 13 H 4.443180 2.481303 0.000000 14 H 2.579997 4.188999 4.699718 0.000000 15 C 3.512025 4.377954 5.107498 3.693661 0.000000 16 C 3.726842 3.773881 3.835729 3.625590 1.527545 17 C 3.501670 2.737206 3.127920 4.232885 2.361391 18 C 3.317800 3.062966 4.334596 4.730030 2.279578 19 O 3.313191 4.033221 5.316835 4.420239 1.412880 20 H 4.706452 4.656744 4.185360 4.118449 2.251234 21 H 4.261081 2.783787 2.608742 4.993529 3.403465 22 O 3.821836 3.258502 4.863962 5.678448 3.417821 23 O 4.226669 5.503838 6.219325 4.031797 1.218180 16 17 18 19 20 16 C 0.000000 17 C 1.451994 0.000000 18 C 2.373909 1.509690 0.000000 19 O 2.406286 2.382018 1.397750 0.000000 20 H 1.095296 2.304559 3.358445 3.334313 0.000000 21 H 2.284956 1.085528 2.256049 3.368802 2.815649 22 O 3.575214 2.498690 1.220705 2.244744 4.528508 23 O 2.540540 3.567323 3.380243 2.207271 2.914880 21 22 23 21 H 0.000000 22 O 2.885529 0.000000 23 O 4.586949 4.418509 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 -2.382882 0.146807 -0.798355 2 6 0 -1.624334 1.208760 -0.208952 3 6 0 -1.080269 1.148974 1.187470 4 6 0 -0.669180 -0.261622 1.558399 5 6 0 -1.195463 -1.328281 0.675607 6 6 0 -2.210898 -1.110986 -0.303574 7 1 0 -0.196738 1.755970 0.793464 8 1 0 -1.775627 2.229666 -0.604962 9 1 0 -2.951375 0.333204 -1.720641 10 1 0 0.272865 -0.342903 0.956745 11 1 0 -0.186371 -0.411495 2.545478 12 1 0 -1.015471 -2.357967 1.010276 13 1 0 -2.723706 -1.977438 -0.748699 14 1 0 -1.617686 1.666163 2.005977 15 6 0 1.274141 1.159484 -0.235395 16 6 0 0.079731 0.625961 -1.024148 17 6 0 0.176932 -0.818539 -0.913427 18 6 0 1.491400 -1.109712 -0.230377 19 8 0 2.087153 0.083884 0.186892 20 1 0 -0.278287 1.230812 -1.864179 21 1 0 -0.276659 -1.567779 -1.554725 22 8 0 2.077972 -2.153617 0.006936 23 8 0 1.784124 2.254319 -0.076604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544217 0.8985520 0.6750643 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0262564094 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.000759 0.005575 -0.013591 Ang= 1.69 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) = 0.631007834102E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0013 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 0.002477089 0.018935787 0.010278602 2 6 -0.015137395 -0.017238336 -0.006275962 3 6 -0.012183516 0.001721780 -0.003579447 4 6 0.011794005 0.015826355 -0.034714265 5 6 -0.026486712 0.002814036 0.007715811 6 6 0.004051917 -0.013750396 0.014321814 7 1 0.027917855 0.004080098 0.044034085 8 1 -0.001304337 0.000297093 0.001095537 9 1 -0.001649437 0.001539384 0.004177751 10 1 0.037218753 -0.001774476 0.025704202 11 1 -0.020225089 -0.002601042 0.025043907 12 1 0.002227192 -0.004044738 -0.004203761 13 1 0.000835875 -0.000557805 0.000475042 14 1 -0.006513934 0.002991763 -0.000424932 15 6 -0.008435248 -0.008316881 -0.041656027 16 6 -0.000645847 -0.001598055 0.006426234 17 6 0.011754493 -0.001461472 -0.005492327 18 6 -0.021966271 -0.004133329 -0.015355450 19 8 0.004505793 0.003262548 -0.003793475 20 1 0.005158760 -0.006876584 -0.017787672 21 1 0.000775227 0.001228001 -0.011347005 22 8 0.003944576 0.000855318 0.000691315 23 8 0.001886250 0.008800951 0.004666022 ------------------------------------------------------------------- Cartesian Forces: Max 0.044034085 RMS 0.013951640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039469299 RMS 0.010033077 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 --- -0.06681 -0.01541 0.00548 0.00751 0.01211 Eigenvalues --- 0.01366 0.01444 0.01578 0.01964 0.02016 Eigenvalues --- 0.02278 0.02633 0.02771 0.03029 0.03252 Eigenvalues --- 0.03691 0.04210 0.04797 0.05903 0.06159 Eigenvalues --- 0.07064 0.07600 0.07943 0.08445 0.09017 Eigenvalues --- 0.09573 0.09937 0.10787 0.11011 0.11355 Eigenvalues --- 0.11997 0.12504 0.15386 0.15574 0.16296 Eigenvalues --- 0.17418 0.18086 0.18492 0.20812 0.21219 Eigenvalues --- 0.23389 0.26214 0.26979 0.30713 0.33784 Eigenvalues --- 0.34125 0.34616 0.35476 0.36087 0.36659 Eigenvalues --- 0.37122 0.42111 0.44535 0.46826 0.48281 Eigenvalues --- 0.56981 0.60318 0.65401 0.77752 0.82677 Eigenvalues --- 1.18237 1.20930 3.21523 Eigenvectors required to have negative eigenvalues: D50 D60 D59 D43 D27 1 -0.22707 0.22492 -0.22249 -0.22063 0.21648 D42 D3 D29 D52 D65 1 -0.21394 0.20026 0.19391 -0.19344 0.19174 RFO step: Lambda0=5.857624940D-05 Lambda=-6.40271195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03453448 RMS(Int)= 0.00128269 Iteration 2 RMS(Cart)= 0.00227405 RMS(Int)= 0.00055030 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00055030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70603 -0.01067 0.00000 -0.02285 -0.02288 2.68315 R2 2.57477 0.00762 0.00000 0.02241 0.02231 2.59707 R3 2.07744 -0.00024 0.00000 -0.00004 -0.00004 2.07741 R4 2.83432 0.00390 0.00000 -0.00043 -0.00044 2.83389 R5 2.08895 0.00013 0.00000 -0.00104 -0.00104 2.08791 R6 2.86365 0.00182 0.00000 0.00491 0.00582 2.86946 R7 2.15819 0.01501 0.00000 -0.00008 0.00038 2.15857 R8 2.09261 0.00088 0.00000 0.00409 0.00409 2.09671 R9 2.79913 0.01116 0.00000 0.03375 0.03382 2.83295 R10 2.11788 0.03325 0.00000 -0.00341 -0.00316 2.11472 R11 2.09571 0.00090 0.00000 0.00202 0.00202 2.09773 R12 2.69716 -0.01019 0.00000 -0.02553 -0.02561 2.67156 R13 2.07410 0.00347 0.00000 0.00276 0.00276 2.07686 R14 2.08028 -0.00039 0.00000 -0.00002 -0.00002 2.08026 R15 3.57445 0.03548 0.00000 0.16416 0.16375 3.73819 R16 3.52629 0.03947 0.00000 0.10527 0.10569 3.63199 R17 2.88664 -0.00095 0.00000 -0.01432 -0.01446 2.87218 R18 2.66996 0.00058 0.00000 -0.00420 -0.00436 2.66560 R19 2.30203 0.00786 0.00000 -0.00047 -0.00047 2.30156 R20 2.74387 -0.00469 0.00000 -0.02825 -0.02886 2.71501 R21 2.06981 0.00164 0.00000 -0.00230 -0.00230 2.06751 R22 2.85290 -0.01544 0.00000 -0.09172 -0.09192 2.76098 R23 2.05135 0.00298 0.00000 0.00599 0.00599 2.05734 R24 2.64137 0.00342 0.00000 0.00625 0.00602 2.64738 R25 2.30680 0.00031 0.00000 0.00022 0.00022 2.30702 A1 2.05813 0.00087 0.00000 0.00470 0.00468 2.06282 A2 2.08691 -0.00079 0.00000 0.00168 0.00167 2.08859 A3 2.12522 0.00000 0.00000 -0.00664 -0.00664 2.11858 A4 2.14815 -0.00174 0.00000 -0.00025 -0.00009 2.14806 A5 2.05437 -0.00147 0.00000 -0.00246 -0.00253 2.05184 A6 2.00424 0.00030 0.00000 0.00007 -0.00004 2.00419 A7 1.94272 0.00083 0.00000 0.00301 0.00274 1.94545 A8 1.50900 0.01847 0.00000 0.02430 0.02441 1.53341 A9 2.08692 -0.01212 0.00000 -0.04551 -0.04579 2.04113 A10 1.94907 -0.00546 0.00000 0.02731 0.02703 1.97610 A11 1.96652 0.00524 0.00000 0.00332 0.00264 1.96917 A12 1.96300 -0.00536 0.00000 -0.00368 -0.00374 1.95926 A13 2.01313 -0.00310 0.00000 -0.00342 -0.00371 2.00942 A14 1.73567 -0.00061 0.00000 0.02462 0.02449 1.76017 A15 2.05078 0.00551 0.00000 0.00079 -0.00350 2.04728 A16 1.49721 0.02214 0.00000 0.04017 0.04033 1.53753 A17 2.19916 -0.00633 0.00000 -0.01915 -0.02043 2.17874 A18 1.67305 -0.00429 0.00000 0.03406 0.03467 1.70772 A19 2.15558 -0.00149 0.00000 -0.00369 -0.00355 2.15203 A20 2.02148 0.00185 0.00000 0.00254 0.00231 2.02380 A21 2.05860 -0.00198 0.00000 0.00649 0.00643 2.06504 A22 2.07086 0.00153 0.00000 0.00524 0.00512 2.07598 A23 2.11877 0.00034 0.00000 -0.00393 -0.00393 2.11484 A24 2.08173 -0.00162 0.00000 -0.00014 -0.00008 2.08165 A25 2.24163 0.01677 0.00000 -0.07873 -0.07928 2.16234 A26 1.35203 0.03069 0.00000 0.01499 0.01505 1.36708 A27 2.12347 -0.01833 0.00000 0.02766 0.02662 2.15009 A28 1.54202 -0.01063 0.00000 -0.04527 -0.04452 1.49750 A29 1.91599 -0.00703 0.00000 -0.01622 -0.01597 1.90002 A30 2.35824 0.00055 0.00000 0.00875 0.00829 2.36653 A31 1.98705 0.00509 0.00000 0.01125 0.01139 1.99844 A32 1.82942 0.00493 0.00000 -0.00091 -0.00097 1.82844 A33 2.04735 -0.00561 0.00000 -0.00085 -0.00102 2.04633 A34 2.25202 -0.00276 0.00000 -0.00975 -0.00960 2.24241 A35 1.85945 0.00007 0.00000 0.01797 0.01811 1.87756 A36 2.23144 -0.00083 0.00000 -0.00520 -0.00510 2.22634 A37 2.09208 -0.00061 0.00000 -0.01481 -0.01488 2.07720 A38 1.20254 0.02780 0.00000 0.03910 0.03857 1.24111 A39 1.30518 -0.00328 0.00000 -0.02893 -0.02938 1.27581 A40 2.14304 -0.01270 0.00000 -0.01343 -0.01301 2.13003 A41 1.91928 0.00232 0.00000 0.00360 0.00383 1.92311 A42 2.30672 -0.00286 0.00000 0.00301 0.00265 2.30937 A43 2.05716 0.00064 0.00000 -0.00661 -0.00648 2.05068 A44 1.89189 0.00039 0.00000 -0.00615 -0.00675 1.88514 A45 3.44356 -0.01042 0.00000 -0.02376 -0.02524 3.41831 A46 3.42770 -0.01160 0.00000 0.13346 0.13364 3.56134 D1 -0.41916 -0.00615 0.00000 -0.00988 -0.01002 -0.42918 D2 -3.12904 0.00159 0.00000 -0.00278 -0.00290 -3.13195 D3 2.89139 -0.00667 0.00000 -0.00757 -0.00757 2.88382 D4 0.18151 0.00107 0.00000 -0.00048 -0.00045 0.18105 D5 -0.10802 0.00180 0.00000 0.01896 0.01904 -0.08899 D6 -3.08370 0.00022 0.00000 0.01084 0.01108 -3.07261 D7 2.86069 0.00226 0.00000 0.01749 0.01742 2.87811 D8 -0.11498 0.00068 0.00000 0.00937 0.00947 -0.10552 D9 0.60012 0.00602 0.00000 0.00236 0.00254 0.60266 D10 2.55320 0.00752 0.00000 0.04166 0.04192 2.59512 D11 -1.74199 0.01001 0.00000 0.04343 0.04299 -1.69900 D12 -2.96195 -0.00190 0.00000 -0.00512 -0.00496 -2.96691 D13 -1.00887 -0.00040 0.00000 0.03418 0.03441 -0.97445 D14 0.97912 0.00209 0.00000 0.03595 0.03549 1.01461 D15 -0.27373 -0.00218 0.00000 -0.00742 -0.00735 -0.28108 D16 1.29341 0.02179 0.00000 0.04860 0.04885 1.34225 D17 3.06891 0.01799 0.00000 0.10231 0.10233 -3.11194 D18 -1.92831 -0.02159 0.00000 -0.04844 -0.04890 -1.97721 D19 -0.36117 0.00238 0.00000 0.00758 0.00729 -0.35388 D20 1.41433 -0.00142 0.00000 0.06129 0.06078 1.47511 D21 2.12578 -0.01405 0.00000 -0.06899 -0.06926 2.05652 D22 -2.59027 0.00992 0.00000 -0.01296 -0.01307 -2.60334 D23 -0.81477 0.00612 0.00000 0.04074 0.04042 -0.77435 D24 -1.34717 -0.00483 0.00000 0.01403 0.01340 -1.33376 D25 0.59964 0.00302 0.00000 0.02954 0.02984 0.62947 D26 2.83063 0.00118 0.00000 0.05375 0.05338 2.88401 D27 -0.19742 -0.00100 0.00000 0.02067 0.02047 -0.17695 D28 -3.00520 0.00483 0.00000 0.00120 0.00099 -3.00421 D29 -1.91594 -0.01070 0.00000 -0.02538 -0.02544 -1.94138 D30 1.55947 -0.00487 0.00000 -0.04485 -0.04493 1.51454 D31 2.72343 -0.02153 0.00000 -0.09693 -0.09615 2.62728 D32 -0.08434 -0.01570 0.00000 -0.11640 -0.11564 -0.19998 D33 -1.09754 0.00330 0.00000 0.02890 0.02939 -1.06815 D34 0.92105 -0.00029 0.00000 0.03788 0.03843 0.95948 D35 2.98509 -0.00593 0.00000 0.02732 0.02792 3.01301 D36 0.84693 0.00875 0.00000 0.02005 0.01982 0.86675 D37 2.86552 0.00516 0.00000 0.02903 0.02886 2.89438 D38 -1.35363 -0.00048 0.00000 0.01847 0.01835 -1.33528 D39 3.02199 0.00432 0.00000 -0.02658 -0.02764 2.99436 D40 -1.24260 0.00073 0.00000 -0.01760 -0.01860 -1.26120 D41 0.82143 -0.00491 0.00000 -0.02817 -0.02911 0.79233 D42 0.41986 0.00152 0.00000 -0.02844 -0.02814 0.39172 D43 -2.88406 0.00324 0.00000 -0.02088 -0.02073 -2.90479 D44 -3.06214 -0.00375 0.00000 -0.00934 -0.00902 -3.07116 D45 -0.08288 -0.00203 0.00000 -0.00178 -0.00160 -0.08448 D46 0.89635 0.00403 0.00000 -0.01784 -0.01713 0.87921 D47 -0.94799 -0.00651 0.00000 -0.00582 -0.00595 -0.95394 D48 -2.99397 -0.00023 0.00000 0.00343 0.00373 -2.99025 D49 -1.98500 0.01373 0.00000 -0.02535 -0.02422 -2.00922 D50 1.67289 0.01945 0.00000 -0.00490 -0.00399 1.66889 D51 0.09966 0.00341 0.00000 0.00923 0.00893 0.10859 D52 -2.52564 0.00913 0.00000 0.02968 0.02915 -2.49649 D53 2.99561 -0.00384 0.00000 0.03069 0.03093 3.02654 D54 0.37031 0.00188 0.00000 0.05115 0.05115 0.42146 D55 1.48967 0.01704 0.00000 0.01326 0.01287 1.50254 D56 -0.03192 -0.01015 0.00000 -0.00442 -0.00435 -0.03627 D57 -2.98477 -0.00430 0.00000 -0.02150 -0.02170 -3.00647 D58 -0.12197 0.00369 0.00000 -0.01328 -0.01320 -0.13518 D59 -2.78722 0.00684 0.00000 -0.00587 -0.00612 -2.79333 D60 2.41955 -0.00366 0.00000 -0.03283 -0.03250 2.38706 D61 -0.24569 -0.00050 0.00000 -0.02542 -0.02541 -0.27110 D62 1.22690 0.00044 0.00000 -0.00376 -0.00467 1.22223 D63 0.11120 -0.01063 0.00000 0.01068 0.01058 0.12178 D64 -3.03696 0.00607 0.00000 0.01018 0.00997 -3.02699 D65 -2.34540 -0.00251 0.00000 -0.00831 -0.00891 -2.35430 D66 2.82208 -0.01358 0.00000 0.00613 0.00634 2.82843 D67 -0.32607 0.00312 0.00000 0.00563 0.00574 -0.32034 D68 -1.09965 -0.01702 0.00000 -0.03110 -0.03008 -1.12973 D69 -0.04757 0.01283 0.00000 -0.00327 -0.00318 -0.05075 D70 3.09953 -0.00115 0.00000 -0.00288 -0.00270 3.09682 Item Value Threshold Converged? Maximum Force 0.039469 0.000450 NO RMS Force 0.010033 0.000300 NO Maximum Displacement 0.149945 0.001800 NO RMS Displacement 0.034196 0.001200 NO Predicted change in Energy=-2.548202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610230 2.284398 0.655798 2 6 0 0.539824 3.084482 0.886545 3 6 0 1.603958 2.721088 1.878738 4 6 0 1.805010 1.217807 1.952403 5 6 0 0.702721 0.397879 1.352340 6 6 0 -0.536447 0.942840 0.944784 7 1 0 2.357432 3.243411 1.197396 8 1 0 0.466074 4.163246 0.659444 9 1 0 -1.465670 2.706084 0.109082 10 1 0 2.395927 1.038328 1.019182 11 1 0 2.552681 0.839192 2.680342 12 1 0 0.766635 -0.687058 1.515701 13 1 0 -1.376015 0.265618 0.724967 14 1 0 1.542012 3.196582 2.879301 15 6 0 3.054131 2.461606 -0.480857 16 6 0 1.554678 2.290938 -0.661379 17 6 0 1.347488 0.869341 -0.678641 18 6 0 2.662021 0.232190 -0.705139 19 8 0 3.668487 1.193482 -0.545258 20 1 0 1.027604 3.062699 -1.230227 21 1 0 0.490360 0.328371 -1.076069 22 8 0 3.008887 -0.931705 -0.829405 23 8 0 3.830417 3.400030 -0.490626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419860 0.000000 3 C 2.566887 1.499627 0.000000 4 C 2.941459 2.494238 1.518454 0.000000 5 C 2.401658 2.731545 2.546885 1.499133 0.000000 6 C 1.374312 2.397579 2.935264 2.563850 1.413726 7 H 3.165447 1.850834 1.142266 2.231206 3.295320 8 H 2.165297 1.104874 2.204831 3.484265 3.835896 9 H 1.099316 2.183951 3.543237 4.038582 3.402267 10 H 3.274403 2.765765 2.048837 1.119061 1.840684 11 H 4.023854 3.508650 2.254811 1.110071 2.319634 12 H 3.385962 3.830378 3.528224 2.213016 1.099027 13 H 2.160250 3.412117 4.029983 3.540082 2.175369 14 H 3.226172 2.233388 1.109531 2.200877 3.296781 15 C 3.840694 2.929079 2.781730 3.004679 3.626116 16 C 2.534132 2.013879 2.576752 2.836570 2.892156 17 C 2.759669 2.830014 3.167796 2.693166 2.182403 18 C 4.095281 3.895221 3.740391 2.961154 2.845967 19 O 4.576030 3.926127 3.531517 3.116320 3.609658 20 H 2.616361 2.172356 3.180337 3.759936 3.725113 21 H 2.834908 3.383851 3.961828 3.419217 2.438667 22 O 5.064302 5.017022 4.759281 3.715935 3.441832 23 O 4.719986 3.581085 3.321441 3.851333 4.710830 6 7 8 9 10 6 C 0.000000 7 H 3.705534 0.000000 8 H 3.384890 2.170881 0.000000 9 H 2.161222 4.011142 2.481503 0.000000 10 H 2.934872 2.212608 3.690373 4.303675 0.000000 11 H 3.544802 2.831523 4.414441 5.122871 1.680381 12 H 2.163455 4.252122 4.934467 4.298276 2.424475 13 H 1.100828 4.798861 4.311506 2.518576 3.861501 14 H 3.625149 1.869735 2.649499 4.118356 2.974437 15 C 4.151067 1.978166 3.300592 4.564691 2.170040 16 C 2.961407 2.237558 2.536764 3.144592 2.258543 17 C 2.487996 3.189939 3.662946 3.450796 2.002594 18 C 3.668442 3.574894 4.705047 4.880670 1.921964 19 O 4.468167 2.992978 4.530591 5.392188 2.022611 20 H 3.416245 2.773888 2.257737 2.852602 3.321178 21 H 2.348564 4.141505 4.209377 3.299114 2.919812 22 O 4.385323 4.686567 5.885669 5.842596 2.770203 23 O 5.212264 2.245803 3.636477 5.374919 3.148797 11 12 13 14 15 11 H 0.000000 12 H 2.622172 0.000000 13 H 4.425735 2.474632 0.000000 14 H 2.572610 4.188469 4.663323 0.000000 15 C 3.588434 4.374125 5.089457 3.757307 0.000000 16 C 3.777655 3.772154 3.822674 3.654691 1.519894 17 C 3.568777 2.752254 3.122830 4.255919 2.342447 18 C 3.441204 3.060985 4.283930 4.784375 2.274720 19 O 3.431478 4.025509 5.284071 4.501323 1.410574 20 H 4.749989 4.654987 4.174187 4.143761 2.242695 21 H 4.315638 2.797266 2.594422 4.997755 3.387904 22 O 3.957591 3.253777 4.803855 5.740120 3.411465 23 O 4.271480 5.487841 6.197511 4.078554 1.217931 16 17 18 19 20 16 C 0.000000 17 C 1.436720 0.000000 18 C 2.338069 1.461047 0.000000 19 O 2.384551 2.347316 1.400935 0.000000 20 H 1.094080 2.284162 3.310411 3.307176 0.000000 21 H 2.270772 1.088699 2.205210 3.336266 2.790868 22 O 3.539546 2.454942 1.220824 2.243264 4.476763 23 O 2.537367 3.550307 3.383249 2.213156 2.918315 21 22 23 21 H 0.000000 22 O 2.826945 0.000000 23 O 4.575349 4.421947 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 -2.370317 0.093740 -0.825219 2 6 0 -1.658656 1.182329 -0.255555 3 6 0 -1.138403 1.173652 1.150910 4 6 0 -0.689362 -0.215408 1.568732 5 6 0 -1.181974 -1.332369 0.698597 6 6 0 -2.165333 -1.160631 -0.302469 7 1 0 -0.279564 1.835613 0.791779 8 1 0 -1.838337 2.187475 -0.677624 9 1 0 -2.933569 0.240303 -1.757830 10 1 0 0.294114 -0.286910 1.039621 11 1 0 -0.312808 -0.338327 2.605725 12 1 0 -0.979420 -2.349849 1.061317 13 1 0 -2.641373 -2.048016 -0.747167 14 1 0 -1.761366 1.674271 1.920557 15 6 0 1.270350 1.168231 -0.240458 16 6 0 0.105082 0.595737 -1.030698 17 6 0 0.230006 -0.828343 -0.887326 18 6 0 1.501561 -1.094604 -0.218810 19 8 0 2.090102 0.106853 0.196808 20 1 0 -0.238704 1.164947 -1.899502 21 1 0 -0.205638 -1.599806 -1.520038 22 8 0 2.098577 -2.130144 0.029461 23 8 0 1.746188 2.276580 -0.071651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2498060 0.8977479 0.6744359 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5856552007 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.008662 0.006269 -0.007852 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.420474914021E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0009 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 0.002403607 0.011797288 0.009010877 2 6 -0.017426660 -0.014731863 0.000444653 3 6 -0.013607548 0.001627092 -0.007170295 4 6 0.003904069 0.009577329 -0.036699227 5 6 -0.014245522 0.008791493 0.017194436 6 6 0.001990219 -0.007612890 0.012474533 7 1 0.024846896 -0.000020144 0.039944803 8 1 0.000351843 0.000133938 -0.000749214 9 1 -0.001741864 0.000867225 0.003450593 10 1 0.034168821 -0.001404496 0.025177356 11 1 -0.020742520 -0.001493263 0.019819576 12 1 0.003138282 -0.002292878 -0.003846844 13 1 0.000240497 -0.000004086 0.000129441 14 1 -0.003941742 0.001457117 -0.000331175 15 6 -0.006037567 -0.005714233 -0.036249599 16 6 -0.000112599 0.005153626 0.000715271 17 6 -0.020502858 0.007387987 -0.011812250 18 6 0.006153518 -0.018355629 -0.010608443 19 8 0.010816467 0.002857493 -0.003815230 20 1 0.002886242 -0.004684648 -0.013181067 21 1 -0.001237828 0.002131455 -0.008687127 22 8 0.006984520 -0.003332589 0.000011450 23 8 0.001711727 0.007864674 0.004777481 ------------------------------------------------------------------- Cartesian Forces: Max 0.039944803 RMS 0.012754130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041207703 RMS 0.010089768 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07043 0.00048 0.00549 0.00966 0.01187 Eigenvalues --- 0.01308 0.01450 0.01572 0.01939 0.02165 Eigenvalues --- 0.02293 0.02721 0.02789 0.03041 0.03542 Eigenvalues --- 0.03723 0.04310 0.04757 0.05981 0.06115 Eigenvalues --- 0.07051 0.07576 0.07958 0.08520 0.09021 Eigenvalues --- 0.09612 0.09912 0.10882 0.11018 0.11358 Eigenvalues --- 0.11976 0.12481 0.15398 0.15531 0.16535 Eigenvalues --- 0.17849 0.18129 0.19247 0.20838 0.21423 Eigenvalues --- 0.25121 0.26171 0.27112 0.30695 0.33845 Eigenvalues --- 0.34161 0.34987 0.35485 0.36098 0.36659 Eigenvalues --- 0.37114 0.42572 0.44529 0.46860 0.48386 Eigenvalues --- 0.56898 0.60225 0.65217 0.77712 0.82750 Eigenvalues --- 1.18315 1.20942 3.22748 Eigenvectors required to have negative eigenvalues: D50 D43 D27 D59 D42 1 0.22434 0.22378 -0.22203 0.22178 0.21988 D60 D3 R15 D66 R16 1 -0.20746 -0.19330 -0.18911 -0.18906 -0.18270 RFO step: Lambda0=3.265353714D-03 Lambda=-5.02982038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.03618864 RMS(Int)= 0.00209910 Iteration 2 RMS(Cart)= 0.00329414 RMS(Int)= 0.00092277 Iteration 3 RMS(Cart)= 0.00000986 RMS(Int)= 0.00092276 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00092276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68315 -0.00948 0.00000 -0.01596 -0.01601 2.66714 R2 2.59707 0.00151 0.00000 0.00397 0.00391 2.60098 R3 2.07741 -0.00003 0.00000 0.00008 0.00008 2.07748 R4 2.83389 0.00285 0.00000 0.03833 0.03830 2.87218 R5 2.08791 0.00026 0.00000 0.00036 0.00036 2.08827 R6 2.86946 -0.00074 0.00000 0.00055 0.00106 2.87053 R7 2.15857 0.01225 0.00000 -0.02355 -0.02356 2.13501 R8 2.09671 0.00055 0.00000 0.00315 0.00315 2.09986 R9 2.83295 -0.00394 0.00000 -0.05202 -0.05195 2.78100 R10 2.11472 0.03528 0.00000 0.00509 0.00617 2.12089 R11 2.09773 -0.00046 0.00000 0.00124 0.00124 2.09896 R12 2.67156 -0.00711 0.00000 -0.00730 -0.00732 2.66424 R13 2.07686 0.00187 0.00000 0.00452 0.00452 2.08138 R14 2.08026 -0.00021 0.00000 -0.00044 -0.00044 2.07983 R15 3.73819 0.03063 0.00000 0.16085 0.15950 3.89770 R16 3.63199 0.04121 0.00000 0.08204 0.08344 3.71543 R17 2.87218 0.00457 0.00000 0.00538 0.00497 2.87716 R18 2.66560 0.00539 0.00000 0.00772 0.00809 2.67369 R19 2.30156 0.00711 0.00000 -0.00095 -0.00095 2.30060 R20 2.71501 0.00143 0.00000 -0.00274 -0.00374 2.71127 R21 2.06751 0.00216 0.00000 0.00313 0.00313 2.07064 R22 2.76098 0.01795 0.00000 0.07602 0.07582 2.83680 R23 2.05734 0.00309 0.00000 -0.00804 -0.00804 2.04931 R24 2.64738 0.00573 0.00000 0.00115 0.00110 2.64848 R25 2.30702 0.00516 0.00000 -0.00072 -0.00072 2.30631 A1 2.06282 -0.00051 0.00000 -0.00317 -0.00340 2.05942 A2 2.08859 0.00046 0.00000 0.00436 0.00442 2.09301 A3 2.11858 0.00014 0.00000 0.00007 0.00015 2.11873 A4 2.14806 -0.00252 0.00000 -0.02180 -0.02193 2.12613 A5 2.05184 -0.00045 0.00000 0.00414 0.00375 2.05560 A6 2.00419 0.00078 0.00000 0.00007 -0.00046 2.00373 A7 1.94545 0.00068 0.00000 -0.00770 -0.00845 1.93700 A8 1.53341 0.02074 0.00000 0.03547 0.03703 1.57044 A9 2.04113 -0.01135 0.00000 -0.03621 -0.03653 2.00460 A10 1.97610 -0.00778 0.00000 0.01818 0.01666 1.99276 A11 1.96917 0.00486 0.00000 0.00545 0.00559 1.97476 A12 1.95926 -0.00541 0.00000 -0.00907 -0.00904 1.95021 A13 2.00942 -0.00266 0.00000 0.00188 0.00181 2.01123 A14 1.76017 0.00017 0.00000 0.02729 0.02630 1.78647 A15 2.04728 0.00683 0.00000 -0.01548 -0.02214 2.02514 A16 1.53753 0.02275 0.00000 0.06430 0.06404 1.60158 A17 2.17874 -0.01034 0.00000 -0.02714 -0.02890 2.14983 A18 1.70772 -0.00517 0.00000 0.03121 0.03315 1.74087 A19 2.15203 0.00108 0.00000 0.00648 0.00624 2.15828 A20 2.02380 -0.00066 0.00000 -0.00818 -0.00846 2.01534 A21 2.06504 -0.00171 0.00000 -0.00776 -0.00779 2.05725 A22 2.07598 0.00114 0.00000 -0.00138 -0.00161 2.07437 A23 2.11484 -0.00037 0.00000 -0.00029 -0.00025 2.11459 A24 2.08165 -0.00057 0.00000 0.00230 0.00245 2.08410 A25 2.16234 0.02183 0.00000 -0.06780 -0.06990 2.09245 A26 1.36708 0.02741 0.00000 0.00868 0.00833 1.37540 A27 2.15009 -0.01973 0.00000 -0.00030 -0.00194 2.14815 A28 1.49750 -0.00919 0.00000 -0.03737 -0.03677 1.46073 A29 1.90002 -0.00119 0.00000 0.01389 0.01444 1.91446 A30 2.36653 -0.00241 0.00000 -0.00946 -0.01032 2.35621 A31 1.99844 0.00265 0.00000 0.00205 0.00185 2.00029 A32 1.82844 0.00601 0.00000 0.00338 0.00320 1.83164 A33 2.04633 -0.00615 0.00000 -0.01288 -0.01366 2.03267 A34 2.24241 -0.00168 0.00000 -0.01839 -0.01858 2.22384 A35 1.87756 -0.00482 0.00000 -0.00963 -0.00943 1.86813 A36 2.22634 0.00014 0.00000 -0.00985 -0.01054 2.21580 A37 2.07720 0.00439 0.00000 -0.00193 -0.00248 2.07472 A38 1.24111 0.02481 0.00000 0.02713 0.02708 1.26819 A39 1.27581 -0.00273 0.00000 -0.01502 -0.01423 1.26158 A40 2.13003 -0.01121 0.00000 -0.00888 -0.00915 2.12088 A41 1.92311 0.00014 0.00000 -0.00716 -0.00681 1.91630 A42 2.30937 -0.00084 0.00000 0.00285 0.00223 2.31161 A43 2.05068 0.00079 0.00000 0.00439 0.00458 2.05526 A44 1.88514 0.00076 0.00000 -0.00149 -0.00240 1.88274 A45 3.41831 -0.01016 0.00000 -0.02103 -0.02217 3.39614 A46 3.56134 -0.01980 0.00000 0.15873 0.15979 3.72113 D1 -0.42918 -0.00433 0.00000 -0.04184 -0.04212 -0.47130 D2 -3.13195 0.00121 0.00000 0.00403 0.00366 -3.12829 D3 2.88382 -0.00491 0.00000 -0.04990 -0.04982 2.83400 D4 0.18105 0.00063 0.00000 -0.00403 -0.00404 0.17701 D5 -0.08899 0.00145 0.00000 0.01338 0.01370 -0.07528 D6 -3.07261 0.00010 0.00000 0.00861 0.00912 -3.06349 D7 2.87811 0.00207 0.00000 0.02202 0.02196 2.90007 D8 -0.10552 0.00073 0.00000 0.01725 0.01737 -0.08815 D9 0.60266 0.00562 0.00000 0.03842 0.03884 0.64151 D10 2.59512 0.00589 0.00000 0.07175 0.07111 2.66623 D11 -1.69900 0.00883 0.00000 0.07389 0.07313 -1.62587 D12 -2.96691 -0.00004 0.00000 -0.00519 -0.00450 -2.97142 D13 -0.97445 0.00023 0.00000 0.02815 0.02776 -0.94669 D14 1.01461 0.00317 0.00000 0.03028 0.02978 1.04439 D15 -0.28108 -0.00316 0.00000 -0.00680 -0.00698 -0.28805 D16 1.34225 0.02195 0.00000 0.07908 0.07902 1.42127 D17 -3.11194 0.01827 0.00000 0.12649 0.12534 -2.98660 D18 -1.97721 -0.02442 0.00000 -0.05305 -0.05424 -2.03145 D19 -0.35388 0.00070 0.00000 0.03283 0.03175 -0.32213 D20 1.47511 -0.00299 0.00000 0.08024 0.07808 1.55319 D21 2.05652 -0.01426 0.00000 -0.06129 -0.06155 1.99496 D22 -2.60334 0.01086 0.00000 0.02459 0.02444 -2.57890 D23 -0.77435 0.00717 0.00000 0.07200 0.07077 -0.70358 D24 -1.33376 -0.00613 0.00000 0.05867 0.05723 -1.27654 D25 0.62947 0.00287 0.00000 0.06864 0.06796 0.69744 D26 2.88401 -0.00196 0.00000 0.08416 0.08244 2.96644 D27 -0.17695 0.00010 0.00000 -0.02642 -0.02668 -0.20362 D28 -3.00421 0.00509 0.00000 0.00932 0.00914 -2.99507 D29 -1.94138 -0.01066 0.00000 -0.08703 -0.08696 -2.02834 D30 1.51454 -0.00568 0.00000 -0.05129 -0.05114 1.46340 D31 2.62728 -0.01955 0.00000 -0.16819 -0.16756 2.45972 D32 -0.19998 -0.01456 0.00000 -0.13245 -0.13174 -0.33172 D33 -1.06815 0.00374 0.00000 -0.00506 -0.00475 -1.07290 D34 0.95948 -0.00184 0.00000 -0.01354 -0.01328 0.94620 D35 3.01301 -0.00773 0.00000 0.00197 0.00289 3.01590 D36 0.86675 0.01078 0.00000 -0.00830 -0.00902 0.85773 D37 2.89438 0.00519 0.00000 -0.01678 -0.01755 2.87682 D38 -1.33528 -0.00070 0.00000 -0.00127 -0.00137 -1.33666 D39 2.99436 0.00729 0.00000 -0.06217 -0.06429 2.93006 D40 -1.26120 0.00171 0.00000 -0.07065 -0.07283 -1.33403 D41 0.79233 -0.00418 0.00000 -0.05514 -0.05665 0.73568 D42 0.39172 0.00161 0.00000 0.02880 0.02937 0.42109 D43 -2.90479 0.00294 0.00000 0.03325 0.03363 -2.87116 D44 -3.07116 -0.00329 0.00000 -0.00772 -0.00728 -3.07843 D45 -0.08448 -0.00196 0.00000 -0.00327 -0.00302 -0.08750 D46 0.87921 0.00908 0.00000 -0.05514 -0.05400 0.82521 D47 -0.95394 -0.00730 0.00000 -0.07716 -0.07647 -1.03041 D48 -2.99025 0.00072 0.00000 -0.05362 -0.05325 -3.04349 D49 -2.00922 0.01643 0.00000 0.01014 0.01141 -1.99781 D50 1.66889 0.01919 0.00000 0.05579 0.05690 1.72579 D51 0.10859 0.00313 0.00000 0.01174 0.01139 0.11998 D52 -2.49649 0.00589 0.00000 0.05739 0.05688 -2.43960 D53 3.02654 -0.00222 0.00000 0.05225 0.05233 3.07887 D54 0.42146 0.00054 0.00000 0.09790 0.09782 0.51928 D55 1.50254 0.01704 0.00000 0.01015 0.00976 1.51231 D56 -0.03627 -0.00978 0.00000 -0.00943 -0.00923 -0.04550 D57 -3.00647 -0.00508 0.00000 -0.03843 -0.03884 -3.04531 D58 -0.13518 0.00528 0.00000 -0.00611 -0.00562 -0.14080 D59 -2.79333 0.00493 0.00000 0.04157 0.04151 -2.75183 D60 2.38706 0.00066 0.00000 -0.05515 -0.05449 2.33257 D61 -0.27110 0.00032 0.00000 -0.00746 -0.00736 -0.27846 D62 1.22223 -0.00087 0.00000 0.00280 0.00291 1.22514 D63 0.12178 -0.01203 0.00000 0.00096 0.00067 0.12245 D64 -3.02699 0.00490 0.00000 0.01397 0.01393 -3.01306 D65 -2.35430 -0.00164 0.00000 -0.04243 -0.04212 -2.39643 D66 2.82843 -0.01281 0.00000 -0.04427 -0.04436 2.78406 D67 -0.32034 0.00413 0.00000 -0.03126 -0.03111 -0.35145 D68 -1.12973 -0.01450 0.00000 -0.02190 -0.02216 -1.15189 D69 -0.05075 0.01349 0.00000 0.00570 0.00570 -0.04505 D70 3.09682 -0.00062 0.00000 -0.00514 -0.00535 3.09147 Item Value Threshold Converged? Maximum Force 0.041208 0.000450 NO RMS Force 0.010090 0.000300 NO Maximum Displacement 0.182249 0.001800 NO RMS Displacement 0.036140 0.001200 NO Predicted change in Energy=-2.610606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606231 2.290411 0.662620 2 6 0 0.541809 3.087573 0.858972 3 6 0 1.608379 2.719484 1.877309 4 6 0 1.808697 1.214857 1.935460 5 6 0 0.731663 0.414691 1.330919 6 6 0 -0.516391 0.946889 0.947755 7 1 0 2.383095 3.266011 1.262845 8 1 0 0.461964 4.168017 0.641179 9 1 0 -1.483825 2.709647 0.150120 10 1 0 2.485682 1.028670 1.059878 11 1 0 2.456239 0.840680 2.756672 12 1 0 0.799095 -0.672154 1.496293 13 1 0 -1.355755 0.264421 0.745224 14 1 0 1.476828 3.181640 2.879243 15 6 0 3.053048 2.449298 -0.508693 16 6 0 1.546415 2.292243 -0.661899 17 6 0 1.320624 0.875384 -0.666148 18 6 0 2.667870 0.215501 -0.720907 19 8 0 3.675055 1.180967 -0.587841 20 1 0 1.035536 3.049649 -1.266860 21 1 0 0.464465 0.352861 -1.078441 22 8 0 3.010255 -0.947754 -0.859092 23 8 0 3.823467 3.391862 -0.496184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411388 0.000000 3 C 2.562044 1.519892 0.000000 4 C 2.934078 2.504176 1.519017 0.000000 5 C 2.398939 2.720859 2.525716 1.471643 0.000000 6 C 1.376381 2.389602 2.919043 2.540354 1.409854 7 H 3.201270 1.893485 1.129797 2.233736 3.295737 8 H 2.160302 1.105066 2.222732 3.494283 3.825694 9 H 1.099357 2.179103 3.541893 4.032683 3.401396 10 H 3.362995 2.838677 2.072850 1.122327 1.878035 11 H 3.983151 3.509250 2.240993 1.110724 2.277806 12 H 3.383303 3.822030 3.507609 2.184713 1.101421 13 H 2.161769 3.403509 4.011863 3.511943 2.173232 14 H 3.169675 2.228139 1.111199 2.206604 3.257082 15 C 3.845458 2.929885 2.802334 3.007680 3.593414 16 C 2.527496 1.988676 2.575647 2.824151 2.856632 17 C 2.735087 2.797556 3.154787 2.668674 2.132461 18 C 4.115719 3.907038 3.760742 2.965329 2.828174 19 O 4.596078 3.942797 3.565831 3.138708 3.596161 20 H 2.644756 2.182742 3.212936 3.770821 3.712653 21 H 2.816343 3.352342 3.955491 3.410806 2.424920 22 O 5.087268 5.032776 4.785581 3.732311 3.441568 23 O 4.709379 3.563470 3.315445 3.835563 4.664880 6 7 8 9 10 6 C 0.000000 7 H 3.726208 0.000000 8 H 3.380360 2.211522 0.000000 9 H 2.163207 4.062113 2.480741 0.000000 10 H 3.005279 2.248870 3.758490 4.405716 0.000000 11 H 3.481377 2.849403 4.418554 5.080478 1.707430 12 H 2.157011 4.251199 4.926676 4.296566 2.434714 13 H 1.100597 4.822497 4.307318 2.519857 3.929342 14 H 3.563380 1.855041 2.647984 4.054177 2.993853 15 C 4.137556 2.062573 3.315105 4.591844 2.191005 16 C 2.942130 2.313633 2.528355 3.164799 2.333100 17 C 2.446308 3.250378 3.645248 3.449022 2.088066 18 C 3.668635 3.649929 4.726911 4.920978 1.966121 19 O 4.470019 3.072720 4.555976 5.430975 2.037837 20 H 3.425580 2.874393 2.284808 2.910432 3.406022 21 H 2.328179 4.201096 4.184796 3.295396 3.019014 22 O 4.392220 4.759387 5.908952 5.881483 2.804260 23 O 5.186253 2.276993 3.632591 5.389849 3.129804 11 12 13 14 15 11 H 0.000000 12 H 2.573587 0.000000 13 H 4.348482 2.466710 0.000000 14 H 2.540544 4.150133 4.592138 0.000000 15 C 3.688691 4.340937 5.077750 3.807743 0.000000 16 C 3.823800 3.742182 3.809809 3.651788 1.522525 17 C 3.606456 2.709800 3.086787 4.232377 2.345909 18 C 3.539660 3.032528 4.282697 4.814316 2.276674 19 O 3.575903 4.006097 5.284522 4.566789 1.414857 20 H 4.804867 4.641415 4.186197 4.171610 2.237318 21 H 4.348934 2.791395 2.578134 4.968917 3.379412 22 O 4.071754 3.242379 4.806791 5.777408 3.415344 23 O 4.354184 5.443622 6.176271 4.116359 1.217427 16 17 18 19 20 16 C 0.000000 17 C 1.434743 0.000000 18 C 2.360932 1.501171 0.000000 19 O 2.402401 2.375470 1.401518 0.000000 20 H 1.095736 2.273666 3.315867 3.304557 0.000000 21 H 2.259497 1.084447 2.236447 3.351766 2.763022 22 O 3.560800 2.493173 1.220445 2.246550 4.477167 23 O 2.534086 3.553276 3.387503 2.217766 2.912664 21 22 23 21 H 0.000000 22 O 2.867187 0.000000 23 O 4.566996 4.430043 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 -2.375134 0.050989 -0.824925 2 6 0 -1.676121 1.149736 -0.280726 3 6 0 -1.173737 1.148994 1.153736 4 6 0 -0.689172 -0.232258 1.559633 5 6 0 -1.132271 -1.333363 0.689595 6 6 0 -2.129396 -1.196421 -0.297662 7 1 0 -0.347187 1.862735 0.864200 8 1 0 -1.885684 2.151285 -0.698041 9 1 0 -2.970418 0.178693 -1.740302 10 1 0 0.345893 -0.260509 1.126667 11 1 0 -0.446816 -0.367263 2.635154 12 1 0 -0.906746 -2.347087 1.056512 13 1 0 -2.589623 -2.098004 -0.729695 14 1 0 -1.869113 1.602440 1.892386 15 6 0 1.253346 1.185557 -0.246623 16 6 0 0.083786 0.600092 -1.026011 17 6 0 0.216606 -0.821069 -0.880589 18 6 0 1.536137 -1.073200 -0.210676 19 8 0 2.107558 0.143695 0.185425 20 1 0 -0.233097 1.151298 -1.918421 21 1 0 -0.194070 -1.584340 -1.532348 22 8 0 2.157362 -2.096652 0.026198 23 8 0 1.686654 2.307509 -0.057951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528621 0.8953355 0.6735106 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2275569128 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000273 0.000798 -0.010305 Ang= -1.18 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) = 0.184343613296E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0004 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 -0.010192438 -0.002811446 0.007766868 2 6 0.009957525 -0.013057983 0.003396658 3 6 -0.024918078 0.006280614 -0.012903711 4 6 0.020607234 0.020180577 -0.021826602 5 6 -0.015775957 -0.005581916 0.001624633 6 6 -0.013066586 0.003900787 0.010263767 7 1 0.024235860 -0.000574110 0.032313161 8 1 0.001620886 -0.000532821 -0.000898265 9 1 -0.001646400 0.000590606 0.003301953 10 1 0.030976255 -0.000601410 0.025582744 11 1 -0.018271372 -0.000818484 0.015015437 12 1 0.002463382 -0.002553475 -0.004474908 13 1 -0.000163080 0.000064827 0.000385030 14 1 -0.002602873 -0.000144929 -0.000224735 15 6 -0.009060832 -0.006388025 -0.030472216 16 6 0.003201239 0.014098058 0.007635087 17 6 0.009307886 -0.014164072 -0.003239549 18 6 -0.014478344 -0.003431359 -0.010773391 19 8 0.000609665 0.003630969 -0.003987647 20 1 0.003043624 -0.004754371 -0.012572362 21 1 -0.001954014 -0.000614005 -0.010832165 22 8 0.003961481 0.000585851 0.000951554 23 8 0.002144936 0.006696118 0.003968659 ------------------------------------------------------------------- Cartesian Forces: Max 0.032313161 RMS 0.011673704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032259801 RMS 0.008044634 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08179 0.00344 0.00566 0.00839 0.01158 Eigenvalues --- 0.01286 0.01462 0.01566 0.01936 0.02135 Eigenvalues --- 0.02307 0.02717 0.02862 0.03040 0.03476 Eigenvalues --- 0.03998 0.04223 0.04709 0.06064 0.06351 Eigenvalues --- 0.07101 0.07622 0.07988 0.08542 0.09072 Eigenvalues --- 0.09613 0.09906 0.10887 0.11035 0.11371 Eigenvalues --- 0.11941 0.12449 0.15410 0.15537 0.16751 Eigenvalues --- 0.17829 0.18114 0.19432 0.20999 0.21645 Eigenvalues --- 0.25876 0.26567 0.27187 0.30688 0.33842 Eigenvalues --- 0.34159 0.35041 0.35482 0.36128 0.36658 Eigenvalues --- 0.37126 0.42562 0.44485 0.46867 0.48394 Eigenvalues --- 0.56886 0.60091 0.65131 0.77668 0.82965 Eigenvalues --- 1.18331 1.20936 3.21402 Eigenvectors required to have negative eigenvalues: D50 D59 D42 D27 D43 1 -0.22593 -0.22076 -0.21759 0.21732 -0.21673 D60 D3 D29 D1 D66 1 0.21072 0.20097 0.19077 0.19074 0.19027 RFO step: Lambda0=1.379527231D-03 Lambda=-4.17546069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03200345 RMS(Int)= 0.00135444 Iteration 2 RMS(Cart)= 0.00160811 RMS(Int)= 0.00074394 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00074394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66714 0.00834 0.00000 -0.01037 -0.01043 2.65671 R2 2.60098 -0.00598 0.00000 -0.00094 -0.00107 2.59991 R3 2.07748 0.00000 0.00000 0.00137 0.00137 2.07885 R4 2.87218 -0.00818 0.00000 -0.07046 -0.07055 2.80163 R5 2.08827 -0.00046 0.00000 0.00048 0.00048 2.08875 R6 2.87053 -0.00303 0.00000 -0.00565 -0.00485 2.86568 R7 2.13501 0.01116 0.00000 0.00992 0.01019 2.14519 R8 2.09986 0.00005 0.00000 0.00593 0.00593 2.10579 R9 2.78100 0.01883 0.00000 0.07593 0.07609 2.85709 R10 2.12089 0.02573 0.00000 -0.00178 -0.00104 2.11985 R11 2.09896 0.00073 0.00000 0.00025 0.00025 2.09921 R12 2.66424 0.00570 0.00000 -0.02092 -0.02102 2.64322 R13 2.08138 0.00200 0.00000 -0.00223 -0.00223 2.07916 R14 2.07983 0.00001 0.00000 0.00114 0.00114 2.08097 R15 3.89770 0.02127 0.00000 0.17035 0.16943 4.06713 R16 3.71543 0.03226 0.00000 0.13513 0.13605 3.85148 R17 2.87716 -0.00296 0.00000 -0.00964 -0.00990 2.86726 R18 2.67369 -0.00046 0.00000 0.00105 0.00109 2.67478 R19 2.30060 0.00658 0.00000 0.00217 0.00217 2.30278 R20 2.71127 0.00981 0.00000 -0.00429 -0.00500 2.70627 R21 2.07064 0.00224 0.00000 -0.00180 -0.00180 2.06884 R22 2.83680 -0.01199 0.00000 -0.00461 -0.00479 2.83201 R23 2.04931 0.00596 0.00000 0.01002 0.01002 2.05933 R24 2.64848 0.00081 0.00000 0.00051 0.00029 2.64877 R25 2.30631 0.00045 0.00000 -0.00024 -0.00024 2.30606 A1 2.05942 0.00099 0.00000 0.01203 0.01211 2.07153 A2 2.09301 0.00018 0.00000 -0.00092 -0.00100 2.09201 A3 2.11873 -0.00108 0.00000 -0.01127 -0.01129 2.10744 A4 2.12613 0.00081 0.00000 0.00545 0.00559 2.13173 A5 2.05560 -0.00169 0.00000 -0.00338 -0.00354 2.05206 A6 2.00373 -0.00199 0.00000 0.00167 0.00163 2.00536 A7 1.93700 0.00129 0.00000 0.01139 0.01120 1.94821 A8 1.57044 0.01548 0.00000 0.04368 0.04436 1.61480 A9 2.00460 -0.00824 0.00000 -0.03066 -0.03104 1.97355 A10 1.99276 -0.00642 0.00000 -0.00071 -0.00176 1.99100 A11 1.97476 0.00340 0.00000 -0.01124 -0.01105 1.96370 A12 1.95021 -0.00419 0.00000 -0.00288 -0.00291 1.94731 A13 2.01123 -0.00344 0.00000 -0.01081 -0.01151 1.99972 A14 1.78647 -0.00096 0.00000 0.03697 0.03674 1.82321 A15 2.02514 0.00586 0.00000 -0.00756 -0.01391 2.01122 A16 1.60158 0.01914 0.00000 0.04126 0.04141 1.64299 A17 2.14983 -0.00947 0.00000 -0.03939 -0.04083 2.10901 A18 1.74087 -0.00381 0.00000 0.04455 0.04575 1.78662 A19 2.15828 -0.00193 0.00000 -0.01653 -0.01626 2.14202 A20 2.01534 0.00146 0.00000 0.00257 0.00208 2.01741 A21 2.05725 -0.00108 0.00000 0.02423 0.02403 2.08128 A22 2.07437 -0.00240 0.00000 -0.00103 -0.00103 2.07333 A23 2.11459 0.00106 0.00000 -0.00411 -0.00420 2.11039 A24 2.08410 0.00124 0.00000 0.00358 0.00359 2.08769 A25 2.09245 0.01709 0.00000 -0.06446 -0.06479 2.02766 A26 1.37540 0.02031 0.00000 0.00312 0.00303 1.37844 A27 2.14815 -0.01508 0.00000 0.01251 0.01134 2.15949 A28 1.46073 -0.00628 0.00000 -0.03857 -0.03789 1.42284 A29 1.91446 -0.00349 0.00000 0.00135 0.00163 1.91609 A30 2.35621 0.00057 0.00000 0.00177 0.00103 2.35724 A31 2.00029 0.00245 0.00000 0.00256 0.00240 2.00269 A32 1.83164 0.00069 0.00000 -0.00307 -0.00314 1.82850 A33 2.03267 -0.00357 0.00000 0.00511 0.00493 2.03760 A34 2.22384 -0.00046 0.00000 -0.00453 -0.00425 2.21959 A35 1.86813 -0.00066 0.00000 0.00920 0.00921 1.87733 A36 2.21580 -0.00001 0.00000 -0.00355 -0.00391 2.21189 A37 2.07472 -0.00021 0.00000 0.01057 0.01048 2.08520 A38 1.26819 0.01905 0.00000 0.02842 0.02813 1.29632 A39 1.26158 -0.00155 0.00000 -0.02227 -0.02187 1.23971 A40 2.12088 -0.00870 0.00000 -0.01291 -0.01293 2.10795 A41 1.91630 0.00137 0.00000 -0.00835 -0.00805 1.90826 A42 2.31161 -0.00228 0.00000 0.00768 0.00719 2.31879 A43 2.05526 0.00085 0.00000 0.00066 0.00085 2.05611 A44 1.88274 0.00280 0.00000 0.00272 0.00218 1.88492 A45 3.39614 -0.00744 0.00000 -0.03352 -0.03431 3.36183 A46 3.72113 -0.01395 0.00000 0.10017 0.10036 3.82149 D1 -0.47130 -0.00639 0.00000 -0.00563 -0.00561 -0.47691 D2 -3.12829 0.00087 0.00000 -0.01463 -0.01457 3.14032 D3 2.83400 -0.00688 0.00000 -0.00346 -0.00334 2.83066 D4 0.17701 0.00038 0.00000 -0.01246 -0.01230 0.16471 D5 -0.07528 -0.00081 0.00000 0.00072 0.00092 -0.07436 D6 -3.06349 -0.00016 0.00000 0.01219 0.01248 -3.05101 D7 2.90007 -0.00018 0.00000 -0.00042 -0.00032 2.89974 D8 -0.08815 0.00047 0.00000 0.01105 0.01124 -0.07691 D9 0.64151 0.00836 0.00000 0.01556 0.01570 0.65720 D10 2.66623 0.00823 0.00000 0.03555 0.03606 2.70229 D11 -1.62587 0.00968 0.00000 0.04815 0.04790 -1.57798 D12 -2.97142 0.00135 0.00000 0.02298 0.02307 -2.94835 D13 -0.94669 0.00122 0.00000 0.04296 0.04343 -0.90326 D14 1.04439 0.00267 0.00000 0.05556 0.05527 1.09966 D15 -0.28805 -0.00342 0.00000 -0.02692 -0.02675 -0.31480 D16 1.42127 0.01697 0.00000 0.03583 0.03594 1.45721 D17 -2.98660 0.01418 0.00000 0.10685 0.10618 -2.88042 D18 -2.03145 -0.01954 0.00000 -0.08459 -0.08514 -2.11659 D19 -0.32213 0.00086 0.00000 -0.02185 -0.02246 -0.34458 D20 1.55319 -0.00194 0.00000 0.04917 0.04778 1.60097 D21 1.99496 -0.01080 0.00000 -0.06937 -0.06932 1.92564 D22 -2.57890 0.00959 0.00000 -0.00662 -0.00664 -2.58554 D23 -0.70358 0.00680 0.00000 0.06440 0.06360 -0.63998 D24 -1.27654 -0.00327 0.00000 0.02551 0.02445 -1.25209 D25 0.69744 0.00449 0.00000 0.05937 0.05879 0.75623 D26 2.96644 -0.00031 0.00000 0.04015 0.03905 3.00549 D27 -0.20362 -0.00214 0.00000 0.03285 0.03227 -0.17136 D28 -2.99507 0.00300 0.00000 -0.00548 -0.00596 -3.00103 D29 -2.02834 -0.01002 0.00000 -0.02718 -0.02733 -2.05567 D30 1.46340 -0.00488 0.00000 -0.06550 -0.06555 1.39785 D31 2.45972 -0.01668 0.00000 -0.10185 -0.10062 2.35911 D32 -0.33172 -0.01153 0.00000 -0.14017 -0.13884 -0.47056 D33 -1.07290 0.00046 0.00000 0.04067 0.04116 -1.03174 D34 0.94620 -0.00229 0.00000 0.03713 0.03761 0.98381 D35 3.01590 -0.00632 0.00000 0.03192 0.03264 3.04854 D36 0.85773 0.00536 0.00000 0.02488 0.02476 0.88248 D37 2.87682 0.00262 0.00000 0.02134 0.02121 2.89804 D38 -1.33666 -0.00142 0.00000 0.01613 0.01624 -1.32042 D39 2.93006 0.00434 0.00000 -0.03669 -0.03835 2.89172 D40 -1.33403 0.00160 0.00000 -0.04023 -0.04189 -1.37592 D41 0.73568 -0.00244 0.00000 -0.04544 -0.04686 0.68881 D42 0.42109 0.00351 0.00000 -0.02713 -0.02683 0.39426 D43 -2.87116 0.00286 0.00000 -0.03907 -0.03892 -2.91008 D44 -3.07843 -0.00129 0.00000 0.00779 0.00830 -3.07014 D45 -0.08750 -0.00193 0.00000 -0.00415 -0.00380 -0.09130 D46 0.82521 0.00322 0.00000 -0.02813 -0.02762 0.79759 D47 -1.03041 -0.00546 0.00000 -0.03149 -0.03137 -1.06179 D48 -3.04349 -0.00141 0.00000 -0.01114 -0.01085 -3.05434 D49 -1.99781 0.01095 0.00000 -0.02289 -0.02185 -2.01966 D50 1.72579 0.01525 0.00000 -0.01764 -0.01675 1.70904 D51 0.11998 0.00104 0.00000 -0.00870 -0.00890 0.11108 D52 -2.43960 0.00534 0.00000 -0.00344 -0.00380 -2.44341 D53 3.07887 -0.00236 0.00000 0.03372 0.03391 3.11278 D54 0.51928 0.00194 0.00000 0.03897 0.03901 0.55829 D55 1.51231 0.01080 0.00000 0.01060 0.01042 1.52272 D56 -0.04550 -0.00693 0.00000 0.00147 0.00156 -0.04394 D57 -3.04531 -0.00423 0.00000 -0.03138 -0.03156 -3.07687 D58 -0.14080 0.00420 0.00000 0.01091 0.01125 -0.12955 D59 -2.75183 0.00602 0.00000 -0.02482 -0.02464 -2.77647 D60 2.33257 -0.00208 0.00000 0.00935 0.00967 2.34224 D61 -0.27846 -0.00027 0.00000 -0.02637 -0.02622 -0.30468 D62 1.22514 -0.00088 0.00000 -0.01723 -0.01758 1.20756 D63 0.12245 -0.00900 0.00000 -0.01116 -0.01140 0.11105 D64 -3.01306 0.00355 0.00000 -0.00922 -0.00937 -3.02243 D65 -2.39643 -0.00243 0.00000 0.01004 0.01009 -2.38634 D66 2.78406 -0.01055 0.00000 0.01612 0.01627 2.80034 D67 -0.35145 0.00200 0.00000 0.01805 0.01830 -0.33314 D68 -1.15189 -0.01166 0.00000 -0.01981 -0.01962 -1.17152 D69 -0.04505 0.00943 0.00000 0.00600 0.00608 -0.03897 D70 3.09147 -0.00105 0.00000 0.00442 0.00443 3.09590 Item Value Threshold Converged? Maximum Force 0.032260 0.000450 NO RMS Force 0.008045 0.000300 NO Maximum Displacement 0.139235 0.001800 NO RMS Displacement 0.031827 0.001200 NO Predicted change in Energy=-1.895008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591626 2.282817 0.683077 2 6 0 0.548383 3.081885 0.878881 3 6 0 1.592495 2.736264 1.873041 4 6 0 1.831730 1.240085 1.935008 5 6 0 0.723625 0.400952 1.340182 6 6 0 -0.511037 0.937740 0.960812 7 1 0 2.392057 3.310043 1.307242 8 1 0 0.463423 4.159653 0.648827 9 1 0 -1.471088 2.699481 0.170128 10 1 0 2.547379 1.035805 1.095661 11 1 0 2.399169 0.887574 2.822559 12 1 0 0.812294 -0.684284 1.498084 13 1 0 -1.353329 0.263226 0.741229 14 1 0 1.403148 3.180023 2.877517 15 6 0 3.061855 2.432980 -0.540522 16 6 0 1.557726 2.290947 -0.680471 17 6 0 1.324784 0.878059 -0.700021 18 6 0 2.660093 0.200361 -0.759935 19 8 0 3.673676 1.159737 -0.629844 20 1 0 1.043807 3.054369 -1.273448 21 1 0 0.446338 0.367736 -1.094303 22 8 0 2.993915 -0.964917 -0.900859 23 8 0 3.839167 3.370313 -0.494425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405870 0.000000 3 C 2.528243 1.482558 0.000000 4 C 2.920150 2.480849 1.516451 0.000000 5 C 2.388114 2.725970 2.548049 1.511906 0.000000 6 C 1.375814 2.392998 2.914051 2.555196 1.398733 7 H 3.216697 1.906485 1.135187 2.234453 3.353739 8 H 2.153327 1.105318 2.190786 3.471370 3.830602 9 H 1.100082 2.174127 3.505255 4.019111 3.386596 10 H 3.402737 2.868697 2.099448 1.121778 1.946512 11 H 3.933057 3.466741 2.229341 1.110855 2.289474 12 H 3.382147 3.825845 3.528378 2.221115 1.100242 13 H 2.159241 3.402983 4.009338 3.538921 2.165976 14 H 3.098333 2.175960 1.114337 2.198946 3.247828 15 C 3.855862 2.958602 2.841880 3.010723 3.624018 16 C 2.545396 2.018894 2.592284 2.831981 2.889782 17 C 2.749352 2.820032 3.185159 2.707662 2.179782 18 C 4.122206 3.930421 3.808297 3.004983 2.863674 19 O 4.601942 3.967160 3.616792 3.158747 3.627610 20 H 2.664193 2.208782 3.209772 3.769169 3.738208 21 H 2.811403 3.357153 3.965946 3.443404 2.450451 22 O 5.090455 5.052198 4.832932 3.775559 3.470169 23 O 4.711803 3.577488 3.324822 3.803921 4.678620 6 7 8 9 10 6 C 0.000000 7 H 3.765075 0.000000 8 H 3.380478 2.207936 0.000000 9 H 2.156528 4.073047 2.470544 0.000000 10 H 3.062958 2.289334 3.781662 4.446629 0.000000 11 H 3.455129 2.857375 4.379353 5.029641 1.739573 12 H 2.161210 4.299619 4.930180 4.292688 2.476120 13 H 1.101200 4.861212 4.300148 2.505068 3.992245 14 H 3.516489 1.860271 2.609563 3.977702 3.013627 15 C 4.153951 2.152232 3.338833 4.596045 2.212212 16 C 2.967281 2.384465 2.540983 3.172402 2.389444 17 C 2.476321 3.329073 3.651054 3.448426 2.178095 18 C 3.682494 3.743686 4.741936 4.917039 2.038114 19 O 4.482331 3.165228 4.576049 5.429491 2.064285 20 H 3.448126 2.922860 2.292082 2.921396 3.456589 21 H 2.337728 4.267367 4.173420 3.272972 3.107513 22 O 4.401205 4.849044 5.921667 5.874613 2.861534 23 O 5.192244 2.311658 3.650443 5.393557 3.105965 11 12 13 14 15 11 H 0.000000 12 H 2.596757 0.000000 13 H 4.336241 2.482040 0.000000 14 H 2.500080 4.145457 4.546383 0.000000 15 C 3.760020 4.351296 5.083755 3.871998 0.000000 16 C 3.866355 3.762149 3.821926 3.670644 1.517289 17 C 3.682793 2.745036 3.102823 4.254874 2.336801 18 C 3.657131 3.048869 4.285440 4.867170 2.279066 19 O 3.690193 4.014473 5.287187 4.640952 1.415433 20 H 4.827968 4.659668 4.194718 4.168384 2.235134 21 H 4.407447 2.821549 2.572722 4.959819 3.378289 22 O 4.201106 3.254712 4.806591 5.829853 3.417625 23 O 4.386339 5.437997 6.175989 4.164179 1.218577 16 17 18 19 20 16 C 0.000000 17 C 1.432095 0.000000 18 C 2.364757 1.498637 0.000000 19 O 2.399885 2.366761 1.401669 0.000000 20 H 1.094782 2.268059 3.319854 3.304553 0.000000 21 H 2.259465 1.089750 2.245112 3.355398 2.758089 22 O 3.565369 2.494573 1.220316 2.247149 4.482901 23 O 2.530735 3.546226 3.392536 2.220895 2.919030 21 22 23 21 H 0.000000 22 O 2.881585 0.000000 23 O 4.570187 4.435522 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 -2.364937 0.008118 -0.833822 2 6 0 -1.698117 1.124039 -0.298527 3 6 0 -1.232824 1.164651 1.108538 4 6 0 -0.706966 -0.183359 1.562372 5 6 0 -1.140686 -1.349235 0.703022 6 6 0 -2.114237 -1.232499 -0.294487 7 1 0 -0.421409 1.922156 0.870964 8 1 0 -1.912343 2.111532 -0.746513 9 1 0 -2.946823 0.110845 -1.761743 10 1 0 0.354494 -0.206369 1.200214 11 1 0 -0.586212 -0.299296 2.660540 12 1 0 -0.885981 -2.346597 1.091514 13 1 0 -2.549921 -2.141079 -0.738675 14 1 0 -1.992490 1.583710 1.807856 15 6 0 1.259438 1.190764 -0.256829 16 6 0 0.103981 0.592885 -1.037615 17 6 0 0.255209 -0.823149 -0.886367 18 6 0 1.563248 -1.067166 -0.196872 19 8 0 2.118549 0.159503 0.192484 20 1 0 -0.215189 1.131896 -1.935470 21 1 0 -0.163627 -1.595834 -1.530641 22 8 0 2.189539 -2.082595 0.059706 23 8 0 1.663769 2.320434 -0.044006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488909 0.8867083 0.6677602 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 473.0796450438 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.006096 0.005651 -0.005688 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.235664716195E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0000 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 -0.011000946 0.007633605 0.003381603 2 6 -0.012274854 -0.004270521 -0.007857778 3 6 -0.005099266 0.002009464 -0.001409780 4 6 -0.000821567 -0.000998332 -0.027139815 5 6 0.008362600 0.010023223 0.013946546 6 6 -0.008827277 -0.005269229 0.009580433 7 1 0.020056802 -0.003201441 0.029765940 8 1 0.000961288 0.000447443 -0.002039032 9 1 -0.001474138 0.000873109 0.002815171 10 1 0.024544603 -0.000141683 0.023348329 11 1 -0.016196895 -0.001027983 0.009847102 12 1 0.002887812 -0.000881752 -0.003723069 13 1 -0.000421839 0.000079549 0.000796563 14 1 0.000031728 -0.000150846 0.000760019 15 6 -0.006395332 -0.003701637 -0.023149942 16 6 0.006798609 0.000186194 0.000423092 17 6 0.006584534 -0.007402984 -0.005387369 18 6 -0.015449318 -0.000467571 -0.007314760 19 8 0.001141691 0.004103367 -0.003759656 20 1 0.001534686 -0.003307009 -0.009330172 21 1 0.001187493 0.000686282 -0.007483420 22 8 0.003558044 0.000762790 0.000833789 23 8 0.000311543 0.004015962 0.003096206 ------------------------------------------------------------------- Cartesian Forces: Max 0.029765940 RMS 0.009237497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027422869 RMS 0.007579357 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08494 -0.00366 0.00560 0.00858 0.01147 Eigenvalues --- 0.01281 0.01447 0.01565 0.01930 0.02146 Eigenvalues --- 0.02310 0.02742 0.02816 0.03027 0.03422 Eigenvalues --- 0.03871 0.04363 0.04667 0.06026 0.06672 Eigenvalues --- 0.07181 0.07599 0.08012 0.08643 0.09222 Eigenvalues --- 0.09576 0.10005 0.10963 0.11066 0.11358 Eigenvalues --- 0.11893 0.12448 0.15467 0.15671 0.17713 Eigenvalues --- 0.17754 0.18107 0.19516 0.21217 0.22273 Eigenvalues --- 0.25997 0.27090 0.27828 0.30661 0.33845 Eigenvalues --- 0.34161 0.35044 0.35477 0.36231 0.36657 Eigenvalues --- 0.37122 0.42526 0.44525 0.46905 0.48364 Eigenvalues --- 0.56805 0.59879 0.64850 0.77607 0.82860 Eigenvalues --- 1.18329 1.20931 3.18194 Eigenvectors required to have negative eigenvalues: D59 D50 D27 D43 D42 1 -0.22410 -0.22393 0.21846 -0.21360 -0.21357 D60 D3 D66 D1 D65 1 0.20836 0.19911 0.19339 0.18866 0.18150 RFO step: Lambda0=4.473430903D-05 Lambda=-4.17276437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.03355173 RMS(Int)= 0.00153962 Iteration 2 RMS(Cart)= 0.00167588 RMS(Int)= 0.00078903 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00078903 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65671 0.00352 0.00000 -0.00880 -0.00883 2.64788 R2 2.59991 0.00425 0.00000 0.01659 0.01657 2.61648 R3 2.07885 0.00020 0.00000 -0.00100 -0.00100 2.07785 R4 2.80163 0.01575 0.00000 0.06735 0.06725 2.86888 R5 2.08875 0.00079 0.00000 -0.00234 -0.00234 2.08641 R6 2.86568 -0.00088 0.00000 -0.00275 -0.00210 2.86357 R7 2.14519 0.00690 0.00000 -0.01078 -0.01059 2.13460 R8 2.10579 0.00062 0.00000 0.00376 0.00376 2.10955 R9 2.85709 -0.01058 0.00000 -0.08039 -0.08030 2.77679 R10 2.11985 0.02120 0.00000 0.00147 0.00257 2.12242 R11 2.09921 -0.00008 0.00000 0.00378 0.00378 2.10299 R12 2.64322 0.00832 0.00000 -0.00335 -0.00336 2.63987 R13 2.07916 0.00057 0.00000 0.00271 0.00271 2.08186 R14 2.08097 0.00012 0.00000 -0.00008 -0.00008 2.08089 R15 4.06713 0.02069 0.00000 0.16463 0.16344 4.23057 R16 3.85148 0.02742 0.00000 0.11211 0.11324 3.96471 R17 2.86726 -0.00345 0.00000 -0.01481 -0.01516 2.85210 R18 2.67478 -0.00217 0.00000 -0.00210 -0.00191 2.67288 R19 2.30278 0.00340 0.00000 0.00043 0.00043 2.30320 R20 2.70627 0.00148 0.00000 -0.00953 -0.01046 2.69581 R21 2.06884 0.00203 0.00000 0.00177 0.00177 2.07061 R22 2.83201 -0.01355 0.00000 -0.04198 -0.04220 2.78981 R23 2.05933 0.00143 0.00000 0.00167 0.00167 2.06100 R24 2.64877 0.00109 0.00000 0.00335 0.00326 2.65203 R25 2.30606 0.00015 0.00000 0.00046 0.00046 2.30653 A1 2.07153 -0.00487 0.00000 -0.01077 -0.01083 2.06070 A2 2.09201 0.00237 0.00000 0.00937 0.00936 2.10137 A3 2.10744 0.00244 0.00000 0.00149 0.00154 2.10898 A4 2.13173 -0.00374 0.00000 -0.02945 -0.02940 2.10233 A5 2.05206 0.00004 0.00000 0.01626 0.01614 2.06819 A6 2.00536 0.00169 0.00000 0.00566 0.00561 2.01097 A7 1.94821 0.00204 0.00000 -0.00702 -0.00759 1.94062 A8 1.61480 0.01585 0.00000 0.03021 0.03135 1.64615 A9 1.97355 -0.00835 0.00000 -0.01214 -0.01234 1.96121 A10 1.99100 -0.00874 0.00000 0.01191 0.01113 2.00212 A11 1.96370 0.00347 0.00000 -0.00648 -0.00612 1.95758 A12 1.94731 -0.00315 0.00000 -0.01104 -0.01137 1.93593 A13 1.99972 -0.00254 0.00000 0.00582 0.00536 2.00509 A14 1.82321 -0.00043 0.00000 0.01482 0.01374 1.83695 A15 2.01122 0.00674 0.00000 -0.02414 -0.02990 1.98132 A16 1.64299 0.01730 0.00000 0.06095 0.06092 1.70390 A17 2.10901 -0.01221 0.00000 -0.04942 -0.04959 2.05942 A18 1.78662 -0.00407 0.00000 0.03780 0.03950 1.82613 A19 2.14202 0.00441 0.00000 0.01311 0.01311 2.15512 A20 2.01741 -0.00305 0.00000 -0.00500 -0.00512 2.01230 A21 2.08128 -0.00257 0.00000 -0.00552 -0.00547 2.07580 A22 2.07333 0.00086 0.00000 0.00532 0.00527 2.07860 A23 2.11039 -0.00082 0.00000 -0.00813 -0.00816 2.10223 A24 2.08769 0.00001 0.00000 0.00273 0.00281 2.09049 A25 2.02766 0.01856 0.00000 -0.06456 -0.06487 1.96278 A26 1.37844 0.02198 0.00000 0.01612 0.01596 1.39440 A27 2.15949 -0.01452 0.00000 0.00062 -0.00058 2.15891 A28 1.42284 -0.00722 0.00000 -0.03255 -0.03208 1.39076 A29 1.91609 -0.00546 0.00000 -0.00604 -0.00558 1.91051 A30 2.35724 0.00233 0.00000 -0.00047 -0.00106 2.35618 A31 2.00269 0.00266 0.00000 0.00911 0.00905 2.01174 A32 1.82850 0.00369 0.00000 -0.00053 -0.00065 1.82785 A33 2.03760 -0.00406 0.00000 0.00636 0.00611 2.04372 A34 2.21959 -0.00114 0.00000 -0.01474 -0.01448 2.20511 A35 1.87733 -0.00146 0.00000 0.00877 0.00896 1.88629 A36 2.21189 0.00091 0.00000 -0.00756 -0.00774 2.20415 A37 2.08520 -0.00003 0.00000 0.00192 0.00198 2.08718 A38 1.29632 0.01751 0.00000 0.03046 0.03023 1.32655 A39 1.23971 -0.00140 0.00000 -0.01830 -0.01755 1.22216 A40 2.10795 -0.00797 0.00000 -0.01720 -0.01744 2.09051 A41 1.90826 0.00176 0.00000 -0.00071 -0.00040 1.90786 A42 2.31879 -0.00240 0.00000 0.00579 0.00510 2.32390 A43 2.05611 0.00057 0.00000 -0.00508 -0.00471 2.05140 A44 1.88492 0.00192 0.00000 -0.00216 -0.00301 1.88191 A45 3.36183 -0.00439 0.00000 -0.01111 -0.01178 3.35005 A46 3.82149 -0.01880 0.00000 0.12773 0.12734 3.94882 D1 -0.47691 -0.00380 0.00000 -0.02677 -0.02680 -0.50371 D2 3.14032 0.00049 0.00000 -0.01101 -0.01104 3.12928 D3 2.83066 -0.00357 0.00000 -0.02756 -0.02741 2.80325 D4 0.16471 0.00072 0.00000 -0.01181 -0.01165 0.15305 D5 -0.07436 0.00178 0.00000 0.01242 0.01273 -0.06163 D6 -3.05101 0.00143 0.00000 0.01270 0.01306 -3.03795 D7 2.89974 0.00153 0.00000 0.01398 0.01411 2.91385 D8 -0.07691 0.00118 0.00000 0.01426 0.01444 -0.06247 D9 0.65720 0.00665 0.00000 0.03830 0.03846 0.69566 D10 2.70229 0.00493 0.00000 0.06383 0.06361 2.76590 D11 -1.57798 0.00714 0.00000 0.06334 0.06306 -1.51491 D12 -2.94835 0.00210 0.00000 0.02593 0.02625 -2.92210 D13 -0.90326 0.00038 0.00000 0.05146 0.05140 -0.85186 D14 1.09966 0.00259 0.00000 0.05096 0.05085 1.15051 D15 -0.31480 -0.00258 0.00000 -0.02823 -0.02827 -0.34307 D16 1.45721 0.01629 0.00000 0.05199 0.05231 1.50952 D17 -2.88042 0.01427 0.00000 0.09513 0.09362 -2.78680 D18 -2.11659 -0.01840 0.00000 -0.06699 -0.06786 -2.18445 D19 -0.34458 0.00047 0.00000 0.01323 0.01273 -0.33186 D20 1.60097 -0.00155 0.00000 0.05637 0.05403 1.65500 D21 1.92564 -0.00938 0.00000 -0.05614 -0.05614 1.86950 D22 -2.58554 0.00950 0.00000 0.02408 0.02445 -2.56109 D23 -0.63998 0.00747 0.00000 0.06722 0.06575 -0.57423 D24 -1.25209 -0.00647 0.00000 0.03749 0.03630 -1.21578 D25 0.75623 0.00172 0.00000 0.04817 0.04746 0.80369 D26 3.00549 -0.00382 0.00000 0.03960 0.03835 3.04384 D27 -0.17136 -0.00226 0.00000 0.00410 0.00399 -0.16737 D28 -3.00103 0.00264 0.00000 -0.00391 -0.00395 -3.00497 D29 -2.05567 -0.00993 0.00000 -0.04456 -0.04501 -2.10068 D30 1.39785 -0.00503 0.00000 -0.05257 -0.05295 1.34490 D31 2.35911 -0.01310 0.00000 -0.11628 -0.11542 2.24369 D32 -0.47056 -0.00820 0.00000 -0.12429 -0.12336 -0.59392 D33 -1.03174 -0.00007 0.00000 0.01206 0.01257 -1.01918 D34 0.98381 -0.00238 0.00000 0.00941 0.00991 0.99372 D35 3.04854 -0.00691 0.00000 0.00553 0.00636 3.05490 D36 0.88248 0.00580 0.00000 0.01401 0.01387 0.89635 D37 2.89804 0.00349 0.00000 0.01137 0.01121 2.90924 D38 -1.32042 -0.00104 0.00000 0.00749 0.00766 -1.31276 D39 2.89172 0.00569 0.00000 -0.05897 -0.06118 2.83054 D40 -1.37592 0.00338 0.00000 -0.06161 -0.06383 -1.43975 D41 0.68881 -0.00115 0.00000 -0.06549 -0.06738 0.62143 D42 0.39426 0.00445 0.00000 0.01246 0.01285 0.40711 D43 -2.91008 0.00471 0.00000 0.01113 0.01146 -2.89862 D44 -3.07014 -0.00065 0.00000 0.02100 0.02128 -3.04886 D45 -0.09130 -0.00038 0.00000 0.01967 0.01989 -0.07141 D46 0.79759 0.00183 0.00000 -0.03596 -0.03483 0.76276 D47 -1.06179 -0.00572 0.00000 -0.03899 -0.03834 -1.10012 D48 -3.05434 -0.00216 0.00000 -0.02846 -0.02814 -3.08248 D49 -2.01966 0.01108 0.00000 0.00372 0.00470 -2.01496 D50 1.70904 0.01317 0.00000 0.02113 0.02208 1.73112 D51 0.11108 0.00231 0.00000 0.00929 0.00891 0.11999 D52 -2.44341 0.00441 0.00000 0.02669 0.02629 -2.41712 D53 3.11278 -0.00214 0.00000 0.03516 0.03521 -3.13519 D54 0.55829 -0.00005 0.00000 0.05257 0.05260 0.61089 D55 1.52272 0.01138 0.00000 0.00476 0.00465 1.52738 D56 -0.04394 -0.00737 0.00000 -0.01166 -0.01144 -0.05538 D57 -3.07687 -0.00404 0.00000 -0.03120 -0.03136 -3.10823 D58 -0.12955 0.00292 0.00000 -0.00513 -0.00474 -0.13429 D59 -2.77647 0.00428 0.00000 -0.01317 -0.01297 -2.78944 D60 2.34224 -0.00051 0.00000 -0.01446 -0.01411 2.32813 D61 -0.30468 0.00086 0.00000 -0.02250 -0.02234 -0.32702 D62 1.20756 -0.00111 0.00000 -0.00697 -0.00677 1.20079 D63 0.11105 -0.00804 0.00000 -0.00232 -0.00262 0.10843 D64 -3.02243 0.00329 0.00000 -0.00223 -0.00224 -3.02467 D65 -2.38634 -0.00200 0.00000 -0.00300 -0.00263 -2.38896 D66 2.80034 -0.00893 0.00000 0.00165 0.00152 2.80186 D67 -0.33314 0.00239 0.00000 0.00174 0.00190 -0.33124 D68 -1.17152 -0.00989 0.00000 -0.01784 -0.01784 -1.18936 D69 -0.03897 0.00925 0.00000 0.00878 0.00886 -0.03010 D70 3.09590 -0.00015 0.00000 0.00876 0.00860 3.10450 Item Value Threshold Converged? Maximum Force 0.027423 0.000450 NO RMS Force 0.007579 0.000300 NO Maximum Displacement 0.177535 0.001800 NO RMS Displacement 0.033453 0.001200 NO Predicted change in Energy=-1.857370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595586 2.288361 0.685058 2 6 0 0.540732 3.091716 0.848642 3 6 0 1.593844 2.733833 1.881906 4 6 0 1.834640 1.238322 1.923242 5 6 0 0.756337 0.422334 1.348265 6 6 0 -0.487332 0.939353 0.977501 7 1 0 2.411478 3.330123 1.380041 8 1 0 0.465579 4.166224 0.606193 9 1 0 -1.492685 2.687566 0.190221 10 1 0 2.608009 1.041674 1.132884 11 1 0 2.305222 0.890233 2.869725 12 1 0 0.859584 -0.664724 1.494319 13 1 0 -1.324705 0.254680 0.771158 14 1 0 1.358343 3.150464 2.890442 15 6 0 3.064751 2.422277 -0.559271 16 6 0 1.567582 2.288565 -0.695270 17 6 0 1.329593 0.882168 -0.717367 18 6 0 2.635700 0.197611 -0.787674 19 8 0 3.663574 1.145289 -0.665623 20 1 0 1.051795 3.043981 -1.298516 21 1 0 0.439164 0.384155 -1.102861 22 8 0 2.959273 -0.970413 -0.931858 23 8 0 3.843092 3.357055 -0.482733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401198 0.000000 3 C 2.534658 1.518143 0.000000 4 C 2.922615 2.502805 1.515337 0.000000 5 C 2.397831 2.724281 2.515794 1.469412 0.000000 6 C 1.384581 2.388763 2.892992 2.524949 1.396957 7 H 3.257407 1.959315 1.129582 2.236837 3.346003 8 H 2.158392 1.104082 2.225346 3.490208 3.827782 9 H 1.099553 2.175233 3.520028 4.021786 3.395650 10 H 3.466670 2.925252 2.110206 1.123136 1.964347 11 H 3.891300 3.470551 2.209232 1.112853 2.220994 12 H 3.390153 3.824841 3.498508 2.180893 1.101675 13 H 2.162149 3.396268 3.987216 3.503757 2.166079 14 H 3.069980 2.200201 1.116327 2.195136 3.191147 15 C 3.868379 2.966655 2.867051 3.012938 3.601006 16 C 2.566048 2.020677 2.615490 2.833890 2.883915 17 C 2.765951 2.820778 3.202298 2.711961 2.192465 18 C 4.120848 3.929665 3.826820 3.012282 2.853899 19 O 4.612093 3.979161 3.646527 3.171100 3.609770 20 H 2.686892 2.207657 3.241156 3.775311 3.737081 21 H 2.809513 3.339096 3.970278 3.440095 2.471857 22 O 5.086359 5.051773 4.848000 3.780860 3.462894 23 O 4.712505 3.570511 3.322505 3.783070 4.636075 6 7 8 9 10 6 C 0.000000 7 H 3.779011 0.000000 8 H 3.385056 2.254868 0.000000 9 H 2.164901 4.131712 2.488826 0.000000 10 H 3.100928 2.310131 3.824947 4.518105 0.000000 11 H 3.373615 2.860684 4.386340 4.983397 1.769528 12 H 2.157394 4.287218 4.927683 4.297871 2.469701 13 H 1.101158 4.877310 4.304940 2.506919 4.026966 14 H 3.457582 1.850049 2.654541 3.953964 3.016234 15 C 4.144639 2.238723 3.339963 4.626266 2.231159 16 C 2.973417 2.470611 2.536497 3.210690 2.445276 17 C 2.485370 3.400305 3.644633 3.471084 2.254600 18 C 3.663244 3.816005 4.733094 4.919321 2.098036 19 O 4.469037 3.244377 4.579381 5.449596 2.087962 20 H 3.461015 3.017496 2.287136 2.969469 3.513224 21 H 2.344045 4.328227 4.150374 3.272583 3.183517 22 O 4.378579 4.913203 5.913472 5.870247 2.904315 23 O 5.170120 2.349504 3.639795 5.419557 3.081661 11 12 13 14 15 11 H 0.000000 12 H 2.529723 0.000000 13 H 4.240788 2.477778 0.000000 14 H 2.450644 4.093114 4.480590 0.000000 15 C 3.831717 4.313882 5.073051 3.916964 0.000000 16 C 3.899824 3.743992 3.827849 3.693776 1.509268 17 C 3.717411 2.739587 3.107209 4.261722 2.325448 18 C 3.737045 3.017566 4.256527 4.886668 2.277146 19 O 3.795900 3.975407 5.266921 4.688327 1.414425 20 H 4.856330 4.646651 4.208504 4.201509 2.232710 21 H 4.418113 2.832357 2.576809 4.944070 3.367958 22 O 4.282735 3.223116 4.770072 5.844192 3.414717 23 O 4.437254 5.383750 6.156550 4.194635 1.218803 16 17 18 19 20 16 C 0.000000 17 C 1.426562 0.000000 18 C 2.349788 1.476305 0.000000 19 O 2.387706 2.349336 1.403395 0.000000 20 H 1.095717 2.255735 3.297202 3.290437 0.000000 21 H 2.250830 1.090636 2.226861 3.341755 2.736471 22 O 3.551579 2.476676 1.220561 2.245689 4.459627 23 O 2.522853 3.535222 3.396008 2.226563 2.924869 21 22 23 21 H 0.000000 22 O 2.866191 0.000000 23 O 4.561734 4.439575 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 -2.364514 -0.025774 -0.855081 2 6 0 -1.708436 1.104221 -0.349087 3 6 0 -1.269567 1.153160 1.103413 4 6 0 -0.717718 -0.184188 1.554203 5 6 0 -1.115227 -1.328929 0.723103 6 6 0 -2.085458 -1.253564 -0.279124 7 1 0 -0.489606 1.951565 0.929731 8 1 0 -1.916758 2.085202 -0.810903 9 1 0 -2.956264 0.041730 -1.779359 10 1 0 0.369247 -0.165479 1.272085 11 1 0 -0.719058 -0.315485 2.659283 12 1 0 -0.831937 -2.317840 1.117424 13 1 0 -2.502517 -2.178438 -0.707163 14 1 0 -2.076913 1.524829 1.778869 15 6 0 1.255174 1.199515 -0.254347 16 6 0 0.119595 0.590346 -1.040009 17 6 0 0.285399 -0.817977 -0.884403 18 6 0 1.571524 -1.054881 -0.199394 19 8 0 2.122848 0.175175 0.191149 20 1 0 -0.191291 1.110644 -1.952827 21 1 0 -0.131809 -1.592210 -1.529372 22 8 0 2.203529 -2.065432 0.063520 23 8 0 1.626407 2.335747 -0.016347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2494402 0.8857863 0.6692122 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 472.9925888871 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001784 0.003562 -0.005756 Ang= 0.80 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) = -0.117820049751E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9998 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 -0.008701143 -0.001257391 0.004018871 2 6 0.008425173 -0.008408531 0.010419163 3 6 -0.020028034 0.011791676 -0.017052116 4 6 0.017216206 0.015114378 -0.009719724 5 6 -0.013236669 -0.007095457 -0.000470038 6 6 -0.011457209 0.000739724 0.006438031 7 1 0.016881100 -0.004806869 0.023675910 8 1 0.001877887 -0.000511640 -0.001015712 9 1 -0.001182957 0.000492747 0.002406002 10 1 0.021961290 -0.000537879 0.021674909 11 1 -0.010491655 -0.000663069 0.006751920 12 1 0.001406023 -0.002113244 -0.003911227 13 1 -0.000293816 0.000039179 0.001027051 14 1 -0.000684644 -0.000420348 -0.001155715 15 6 -0.003043745 -0.000356116 -0.018107669 16 6 0.001494458 0.004954076 -0.000165779 17 6 -0.007982576 -0.004372513 -0.004849868 18 6 -0.003135629 -0.006759969 -0.006047560 19 8 0.003905006 0.004225405 -0.002623304 20 1 0.001629053 -0.002487570 -0.008176951 21 1 0.000352205 0.000524322 -0.006174331 22 8 0.004481159 -0.000781130 0.000595962 23 8 0.000608516 0.002690219 0.002462176 ------------------------------------------------------------------- Cartesian Forces: Max 0.023675910 RMS 0.008477326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023683274 RMS 0.006633358 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08556 0.00237 0.00565 0.00903 0.01109 Eigenvalues --- 0.01262 0.01449 0.01569 0.01921 0.02150 Eigenvalues --- 0.02305 0.02759 0.02821 0.03015 0.03474 Eigenvalues --- 0.03921 0.04333 0.04644 0.05959 0.06752 Eigenvalues --- 0.07253 0.07600 0.08036 0.08676 0.09302 Eigenvalues --- 0.09546 0.10011 0.10959 0.11076 0.11351 Eigenvalues --- 0.11820 0.12429 0.15428 0.15892 0.17715 Eigenvalues --- 0.18081 0.18266 0.19884 0.21467 0.23259 Eigenvalues --- 0.26072 0.27013 0.29759 0.30703 0.33843 Eigenvalues --- 0.34193 0.35068 0.35479 0.36452 0.36661 Eigenvalues --- 0.37116 0.42668 0.44567 0.47035 0.48357 Eigenvalues --- 0.56624 0.59579 0.64541 0.77564 0.82757 Eigenvalues --- 1.18339 1.20930 3.12786 Eigenvectors required to have negative eigenvalues: D50 D59 D27 D43 D42 1 -0.22659 -0.21951 0.21650 -0.21579 -0.21478 D60 D3 D66 D1 D29 1 0.20702 0.20100 0.19232 0.19106 0.18256 RFO step: Lambda0=2.101683001D-04 Lambda=-3.01444950D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.02989444 RMS(Int)= 0.00140760 Iteration 2 RMS(Cart)= 0.00125830 RMS(Int)= 0.00083815 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00083814 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64788 0.00841 0.00000 -0.00821 -0.00831 2.63957 R2 2.61648 -0.00207 0.00000 0.01125 0.01103 2.62751 R3 2.07785 0.00006 0.00000 0.00015 0.00015 2.07801 R4 2.86888 -0.01046 0.00000 -0.05364 -0.05364 2.81523 R5 2.08641 -0.00040 0.00000 -0.00128 -0.00128 2.08513 R6 2.86357 0.00000 0.00000 -0.00141 -0.00071 2.86286 R7 2.13460 0.00559 0.00000 -0.02189 -0.02170 2.11291 R8 2.10955 -0.00106 0.00000 0.00317 0.00317 2.11272 R9 2.77679 0.01963 0.00000 0.06102 0.06117 2.83796 R10 2.12242 0.01818 0.00000 -0.00680 -0.00561 2.11680 R11 2.10299 0.00151 0.00000 0.00337 0.00337 2.10636 R12 2.63987 0.00616 0.00000 -0.01307 -0.01319 2.62667 R13 2.08186 0.00170 0.00000 0.00017 0.00017 2.08204 R14 2.08089 0.00001 0.00000 -0.00036 -0.00036 2.08052 R15 4.23057 0.01564 0.00000 0.17556 0.17427 4.40485 R16 3.96471 0.02368 0.00000 0.13371 0.13493 4.09964 R17 2.85210 0.00236 0.00000 0.00655 0.00625 2.85835 R18 2.67288 0.00029 0.00000 -0.00012 0.00006 2.67294 R19 2.30320 0.00261 0.00000 -0.00081 -0.00081 2.30240 R20 2.69581 0.00548 0.00000 -0.02293 -0.02371 2.67210 R21 2.07061 0.00202 0.00000 -0.00311 -0.00311 2.06749 R22 2.78981 0.00240 0.00000 0.03192 0.03174 2.82155 R23 2.06100 0.00166 0.00000 -0.00938 -0.00938 2.05162 R24 2.65203 0.00294 0.00000 0.00519 0.00498 2.65702 R25 2.30653 0.00187 0.00000 -0.00069 -0.00069 2.30584 A1 2.06070 0.00058 0.00000 0.00524 0.00520 2.06590 A2 2.10137 0.00022 0.00000 0.00339 0.00340 2.10477 A3 2.10898 -0.00076 0.00000 -0.00835 -0.00834 2.10064 A4 2.10233 0.00169 0.00000 0.00142 0.00155 2.10388 A5 2.06819 -0.00109 0.00000 0.00423 0.00411 2.07230 A6 2.01097 -0.00243 0.00000 0.00025 0.00013 2.01110 A7 1.94062 0.00258 0.00000 0.01204 0.01184 1.95246 A8 1.64615 0.01338 0.00000 0.05592 0.05702 1.70317 A9 1.96121 -0.00797 0.00000 -0.03384 -0.03419 1.92702 A10 2.00212 -0.00811 0.00000 -0.01095 -0.01260 1.98952 A11 1.95758 0.00320 0.00000 -0.00906 -0.00869 1.94889 A12 1.93593 -0.00236 0.00000 -0.00649 -0.00667 1.92926 A13 2.00509 -0.00442 0.00000 -0.01479 -0.01525 1.98983 A14 1.83695 -0.00043 0.00000 0.02739 0.02675 1.86370 A15 1.98132 0.00725 0.00000 -0.01831 -0.02433 1.95699 A16 1.70390 0.01496 0.00000 0.05306 0.05333 1.75723 A17 2.05942 -0.01069 0.00000 -0.05092 -0.05133 2.00809 A18 1.82613 -0.00397 0.00000 0.03840 0.03970 1.86583 A19 2.15512 -0.00136 0.00000 -0.01074 -0.01033 2.14479 A20 2.01230 0.00163 0.00000 0.00303 0.00265 2.01495 A21 2.07580 -0.00122 0.00000 0.01402 0.01379 2.08960 A22 2.07860 -0.00258 0.00000 -0.00365 -0.00373 2.07487 A23 2.10223 0.00132 0.00000 -0.00225 -0.00225 2.09997 A24 2.09049 0.00120 0.00000 0.00552 0.00557 2.09606 A25 1.96278 0.01709 0.00000 -0.05549 -0.05556 1.90722 A26 1.39440 0.01812 0.00000 0.00785 0.00781 1.40222 A27 2.15891 -0.01334 0.00000 -0.00656 -0.00793 2.15098 A28 1.39076 -0.00530 0.00000 -0.03450 -0.03407 1.35668 A29 1.91051 -0.00254 0.00000 0.00192 0.00228 1.91279 A30 2.35618 0.00147 0.00000 -0.00196 -0.00269 2.35349 A31 2.01174 0.00076 0.00000 0.00404 0.00359 2.01533 A32 1.82785 0.00302 0.00000 0.00537 0.00526 1.83310 A33 2.04372 -0.00404 0.00000 0.00691 0.00676 2.05048 A34 2.20511 -0.00020 0.00000 -0.00603 -0.00585 2.19926 A35 1.88629 -0.00318 0.00000 0.00176 0.00178 1.88807 A36 2.20415 0.00154 0.00000 0.00286 0.00258 2.20673 A37 2.08718 0.00119 0.00000 0.00768 0.00763 2.09481 A38 1.32655 0.01546 0.00000 0.02846 0.02827 1.35483 A39 1.22216 -0.00168 0.00000 -0.01794 -0.01698 1.20518 A40 2.09051 -0.00709 0.00000 -0.01632 -0.01660 2.07391 A41 1.90786 0.00087 0.00000 -0.00794 -0.00763 1.90023 A42 2.32390 -0.00160 0.00000 0.00682 0.00620 2.33010 A43 2.05140 0.00066 0.00000 0.00110 0.00140 2.05281 A44 1.88191 0.00215 0.00000 0.00057 -0.00007 1.88184 A45 3.35005 -0.00332 0.00000 -0.02135 -0.02210 3.32795 A46 3.94882 -0.01717 0.00000 0.10470 0.10396 4.05278 D1 -0.50371 -0.00485 0.00000 -0.01691 -0.01702 -0.52073 D2 3.12928 -0.00003 0.00000 -0.03031 -0.03035 3.09892 D3 2.80325 -0.00511 0.00000 -0.01800 -0.01804 2.78520 D4 0.15305 -0.00029 0.00000 -0.03140 -0.03138 0.12168 D5 -0.06163 -0.00073 0.00000 0.00189 0.00189 -0.05974 D6 -3.03795 -0.00045 0.00000 0.00400 0.00416 -3.03378 D7 2.91385 -0.00037 0.00000 0.00416 0.00406 2.91791 D8 -0.06247 -0.00009 0.00000 0.00627 0.00634 -0.05613 D9 0.69566 0.00634 0.00000 0.02523 0.02535 0.72101 D10 2.76590 0.00454 0.00000 0.04362 0.04424 2.81014 D11 -1.51491 0.00627 0.00000 0.05444 0.05404 -1.46087 D12 -2.92210 0.00198 0.00000 0.03927 0.03929 -2.88281 D13 -0.85186 0.00018 0.00000 0.05766 0.05817 -0.79368 D14 1.15051 0.00190 0.00000 0.06848 0.06798 1.21849 D15 -0.34307 -0.00189 0.00000 -0.01937 -0.01912 -0.36219 D16 1.50952 0.01365 0.00000 0.05239 0.05267 1.56220 D17 -2.78680 0.01221 0.00000 0.10567 0.10391 -2.68289 D18 -2.18445 -0.01545 0.00000 -0.08893 -0.08939 -2.27384 D19 -0.33186 0.00009 0.00000 -0.01716 -0.01760 -0.34945 D20 1.65500 -0.00135 0.00000 0.03611 0.03364 1.68864 D21 1.86950 -0.00796 0.00000 -0.06215 -0.06197 1.80753 D22 -2.56109 0.00759 0.00000 0.00961 0.00982 -2.55127 D23 -0.57423 0.00614 0.00000 0.06289 0.06106 -0.51318 D24 -1.21578 -0.00567 0.00000 0.02479 0.02318 -1.19260 D25 0.80369 0.00213 0.00000 0.06579 0.06442 0.86811 D26 3.04384 -0.00241 0.00000 0.03808 0.03634 3.08018 D27 -0.16737 -0.00258 0.00000 0.00961 0.00908 -0.15828 D28 -3.00497 0.00110 0.00000 -0.01640 -0.01693 -3.02191 D29 -2.10068 -0.00886 0.00000 -0.04612 -0.04611 -2.14679 D30 1.34490 -0.00517 0.00000 -0.07213 -0.07213 1.27277 D31 2.24369 -0.00973 0.00000 -0.10685 -0.10582 2.13787 D32 -0.59392 -0.00604 0.00000 -0.13286 -0.13184 -0.72576 D33 -1.01918 0.00034 0.00000 0.03244 0.03287 -0.98631 D34 0.99372 -0.00223 0.00000 0.02445 0.02477 1.01849 D35 3.05490 -0.00624 0.00000 0.02161 0.02228 3.07718 D36 0.89635 0.00346 0.00000 0.01256 0.01283 0.90918 D37 2.90924 0.00089 0.00000 0.00457 0.00473 2.91397 D38 -1.31276 -0.00312 0.00000 0.00174 0.00224 -1.31052 D39 2.83054 0.00659 0.00000 -0.06104 -0.06322 2.76732 D40 -1.43975 0.00403 0.00000 -0.06904 -0.07132 -1.51107 D41 0.62143 0.00002 0.00000 -0.07187 -0.07381 0.54762 D42 0.40711 0.00254 0.00000 -0.00685 -0.00661 0.40050 D43 -2.89862 0.00228 0.00000 -0.00969 -0.00964 -2.90826 D44 -3.04886 -0.00081 0.00000 0.01806 0.01842 -3.03044 D45 -0.07141 -0.00107 0.00000 0.01522 0.01540 -0.05601 D46 0.76276 0.00311 0.00000 -0.04132 -0.04063 0.72213 D47 -1.10012 -0.00529 0.00000 -0.04857 -0.04820 -1.14832 D48 -3.08248 -0.00154 0.00000 -0.03048 -0.03041 -3.11289 D49 -2.01496 0.01081 0.00000 -0.00002 0.00100 -2.01396 D50 1.73112 0.01212 0.00000 -0.00529 -0.00437 1.72675 D51 0.11999 0.00216 0.00000 -0.00456 -0.00496 0.11503 D52 -2.41712 0.00348 0.00000 -0.00983 -0.01032 -2.42744 D53 -3.13519 -0.00157 0.00000 0.04340 0.04344 -3.09176 D54 0.61089 -0.00026 0.00000 0.03813 0.03807 0.64896 D55 1.52738 0.00987 0.00000 0.00547 0.00523 1.53261 D56 -0.05538 -0.00635 0.00000 -0.00330 -0.00319 -0.05857 D57 -3.10823 -0.00354 0.00000 -0.04036 -0.04074 3.13421 D58 -0.13429 0.00279 0.00000 0.01155 0.01198 -0.12231 D59 -2.78944 0.00364 0.00000 -0.01691 -0.01666 -2.80610 D60 2.32813 -0.00029 0.00000 0.02414 0.02439 2.35253 D61 -0.32702 0.00055 0.00000 -0.00432 -0.00424 -0.33126 D62 1.20079 -0.00134 0.00000 -0.01679 -0.01656 1.18423 D63 0.10843 -0.00709 0.00000 -0.01464 -0.01494 0.09349 D64 -3.02467 0.00284 0.00000 -0.01154 -0.01157 -3.03623 D65 -2.38896 -0.00189 0.00000 0.00799 0.00839 -2.38057 D66 2.80186 -0.00764 0.00000 0.01015 0.01002 2.81188 D67 -0.33124 0.00229 0.00000 0.01324 0.01339 -0.31785 D68 -1.18936 -0.00898 0.00000 -0.01710 -0.01733 -1.20669 D69 -0.03010 0.00808 0.00000 0.01153 0.01155 -0.01855 D70 3.10450 -0.00010 0.00000 0.00902 0.00882 3.11333 Item Value Threshold Converged? Maximum Force 0.023683 0.000450 NO RMS Force 0.006633 0.000300 NO Maximum Displacement 0.129056 0.001800 NO RMS Displacement 0.029851 0.001200 NO Predicted change in Energy=-1.445312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591416 2.291894 0.711440 2 6 0 0.545190 3.089718 0.861936 3 6 0 1.583714 2.744973 1.872875 4 6 0 1.858255 1.255676 1.914506 5 6 0 0.752600 0.414340 1.344390 6 6 0 -0.487970 0.934530 0.994506 7 1 0 2.418437 3.349166 1.438893 8 1 0 0.480756 4.159630 0.599948 9 1 0 -1.497108 2.692479 0.233476 10 1 0 2.674134 1.056360 1.173302 11 1 0 2.236928 0.926219 2.909735 12 1 0 0.873391 -0.673705 1.468721 13 1 0 -1.332618 0.258357 0.790835 14 1 0 1.295317 3.139739 2.878320 15 6 0 3.073446 2.409905 -0.591391 16 6 0 1.572368 2.279012 -0.723746 17 6 0 1.326707 0.886770 -0.751066 18 6 0 2.642008 0.182786 -0.812217 19 8 0 3.672167 1.132822 -0.697626 20 1 0 1.049788 3.036104 -1.315956 21 1 0 0.430843 0.397197 -1.120432 22 8 0 2.963393 -0.986735 -0.945675 23 8 0 3.847655 3.343611 -0.476354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396799 0.000000 3 C 2.507071 1.489758 0.000000 4 C 2.919247 2.489128 1.514963 0.000000 5 C 2.394204 2.726431 2.530197 1.501783 0.000000 6 C 1.390418 2.393706 2.888098 2.540533 1.389975 7 H 3.272037 1.977181 1.118101 2.218718 3.375965 8 H 2.156484 1.103403 2.199571 3.472537 3.828222 9 H 1.099634 2.173417 3.490250 4.018547 3.388986 10 H 3.521886 2.960388 2.128340 1.120165 2.033163 11 H 3.833680 3.425812 2.193087 1.114637 2.217105 12 H 3.393216 3.826129 3.515005 2.211604 1.101768 13 H 2.165861 3.398210 3.982344 3.526890 2.163074 14 H 2.995659 2.151975 1.118004 2.189870 3.174158 15 C 3.891338 2.994392 2.898996 3.014707 3.621582 16 C 2.596515 2.055900 2.638122 2.844174 2.902793 17 C 2.791504 2.839987 3.225529 2.742975 2.223448 18 C 4.150289 3.955969 3.859340 3.033213 2.876531 19 O 4.637570 4.004954 3.683496 3.182547 3.634544 20 H 2.712515 2.236226 3.246302 3.776166 3.746919 21 H 2.826773 3.345524 3.975054 3.461985 2.485793 22 O 5.111958 5.072735 4.875796 3.798734 3.477789 23 O 4.714055 3.572359 3.317027 3.746117 4.634123 6 7 8 9 10 6 C 0.000000 7 H 3.804621 0.000000 8 H 3.390482 2.261700 0.000000 9 H 2.165158 4.149187 2.489735 0.000000 10 H 3.169498 2.322257 3.843166 4.578146 0.000000 11 H 3.330652 2.840244 4.344444 4.921896 1.795351 12 H 2.159770 4.309471 4.926465 4.298406 2.514572 13 H 1.100965 4.903416 4.306355 2.502530 4.103310 14 H 3.404675 1.837718 2.625769 3.872063 3.024680 15 C 4.168391 2.330945 3.347068 4.652979 2.259575 16 C 3.000835 2.556964 2.545683 3.241745 2.511485 17 C 2.518403 3.471482 3.640396 3.493399 2.355316 18 C 3.691359 3.891458 4.741361 4.952203 2.169436 19 O 4.495483 3.323963 4.585887 5.479131 2.121859 20 H 3.481314 3.091990 2.292771 3.000916 3.571315 21 H 2.367679 4.383468 4.137402 3.289131 3.275373 22 O 4.400849 4.978271 5.919249 5.901109 2.957698 23 O 5.173465 2.389742 3.627715 5.430867 3.054510 11 12 13 14 15 11 H 0.000000 12 H 2.548630 0.000000 13 H 4.204455 2.488925 0.000000 14 H 2.405678 4.087462 4.423347 0.000000 15 C 3.893452 4.311955 5.094420 3.966522 0.000000 16 C 3.933684 3.743530 3.849149 3.713824 1.512576 17 C 3.772469 2.751006 3.137574 4.271920 2.323044 18 C 3.817029 3.010691 4.286390 4.917033 2.279247 19 O 3.887884 3.973631 5.294155 4.739675 1.414459 20 H 4.870049 4.642006 4.222595 4.202735 2.238818 21 H 4.447927 2.836616 2.604229 4.925329 3.363663 22 O 4.364784 3.208645 4.798066 5.867982 3.416840 23 O 4.461369 5.363617 6.161151 4.220169 1.218375 16 17 18 19 20 16 C 0.000000 17 C 1.414014 0.000000 18 C 2.355021 1.493101 0.000000 19 O 2.392402 2.358936 1.406032 0.000000 20 H 1.094070 2.239513 3.306106 3.298739 0.000000 21 H 2.236441 1.085673 2.242816 3.350536 2.717564 22 O 3.556587 2.495323 1.220196 2.248647 4.470148 23 O 2.524183 3.530823 3.399589 2.228754 2.937269 21 22 23 21 H 0.000000 22 O 2.891301 0.000000 23 O 4.557499 4.444556 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 -2.374930 -0.050961 -0.847274 2 6 0 -1.728819 1.084259 -0.352436 3 6 0 -1.307076 1.153671 1.074691 4 6 0 -0.716883 -0.157032 1.553066 5 6 0 -1.111381 -1.344195 0.722184 6 6 0 -2.082747 -1.281704 -0.270072 7 1 0 -0.558362 1.977124 0.967437 8 1 0 -1.925211 2.058058 -0.832690 9 1 0 -2.975489 0.003051 -1.766843 10 1 0 0.382478 -0.112558 1.342837 11 1 0 -0.831209 -0.292132 2.653563 12 1 0 -0.793622 -2.323400 1.114715 13 1 0 -2.494215 -2.208445 -0.698988 14 1 0 -2.160780 1.481099 1.718053 15 6 0 1.261893 1.206038 -0.267633 16 6 0 0.134927 0.579785 -1.058608 17 6 0 0.309407 -0.814894 -0.904138 18 6 0 1.600258 -1.046631 -0.190450 19 8 0 2.138095 0.195037 0.191542 20 1 0 -0.186079 1.090663 -1.971268 21 1 0 -0.107561 -1.591067 -1.538472 22 8 0 2.235449 -2.049315 0.092459 23 8 0 1.594225 2.347727 -0.002041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478812 0.8762352 0.6634720 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8614976899 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003085 0.002614 -0.005276 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.237786563920E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9995 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 -0.006163402 0.002984694 0.001512477 2 6 -0.010606539 -0.002211339 0.003043707 3 6 -0.009968879 0.003654059 -0.005208211 4 6 -0.004176891 -0.001023751 -0.011186136 5 6 0.003826493 0.005270340 0.008041226 6 6 -0.004917020 -0.001870174 0.006099517 7 1 0.019063716 -0.001507595 0.016724614 8 1 0.000857003 0.000483457 -0.001850151 9 1 -0.000778770 0.000524638 0.001712612 10 1 0.016053712 -0.001337682 0.017656074 11 1 -0.007133316 -0.001341099 0.002930772 12 1 0.001770001 -0.000053775 -0.002938560 13 1 -0.000346211 0.000116200 0.000988949 14 1 0.000916546 -0.000317386 0.001206175 15 6 -0.006448045 -0.000857604 -0.011707995 16 6 0.010520128 -0.000643746 -0.007475491 17 6 0.006389859 -0.007498896 -0.005414156 18 6 -0.010487719 0.001123735 -0.002657565 19 8 -0.000497719 0.002639896 -0.002694457 20 1 0.000413465 -0.000222416 -0.004939013 21 1 -0.001929189 -0.001914826 -0.005497426 22 8 0.002892089 0.001470802 0.000633837 23 8 0.000750687 0.002532467 0.001019201 ------------------------------------------------------------------- Cartesian Forces: Max 0.019063716 RMS 0.006161346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022014820 RMS 0.006393600 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08812 0.00507 0.00666 0.01003 0.01237 Eigenvalues --- 0.01336 0.01475 0.01632 0.01916 0.02161 Eigenvalues --- 0.02321 0.02758 0.02799 0.03007 0.03484 Eigenvalues --- 0.03900 0.04335 0.04613 0.05884 0.06728 Eigenvalues --- 0.07207 0.07570 0.08019 0.08672 0.09276 Eigenvalues --- 0.09501 0.10015 0.10936 0.11053 0.11342 Eigenvalues --- 0.11757 0.12366 0.15399 0.15994 0.17648 Eigenvalues --- 0.18059 0.18258 0.20008 0.21599 0.23422 Eigenvalues --- 0.26142 0.26878 0.30310 0.31028 0.33846 Eigenvalues --- 0.34214 0.35073 0.35477 0.36554 0.36678 Eigenvalues --- 0.37111 0.42762 0.44570 0.47098 0.48353 Eigenvalues --- 0.56471 0.59208 0.64166 0.77491 0.82652 Eigenvalues --- 1.18348 1.20928 3.04167 Eigenvectors required to have negative eigenvalues: D50 D59 D27 D60 D43 1 -0.22705 -0.22050 0.21306 0.21170 -0.21105 D42 D3 D66 D1 R15 1 -0.20908 0.19554 0.19244 0.18656 0.18615 RFO step: Lambda0=5.089216434D-04 Lambda=-1.88577285D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.03747593 RMS(Int)= 0.00172842 Iteration 2 RMS(Cart)= 0.00174147 RMS(Int)= 0.00095297 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00095296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63957 0.00165 0.00000 -0.00663 -0.00664 2.63292 R2 2.62751 0.00123 0.00000 0.00928 0.00915 2.63666 R3 2.07801 0.00009 0.00000 -0.00055 -0.00055 2.07745 R4 2.81523 0.00649 0.00000 0.01439 0.01439 2.82963 R5 2.08513 0.00086 0.00000 -0.00153 -0.00153 2.08360 R6 2.86286 0.00104 0.00000 0.00023 0.00080 2.86366 R7 2.11291 0.01048 0.00000 0.01113 0.01136 2.12427 R8 2.11272 0.00074 0.00000 0.00448 0.00448 2.11720 R9 2.83796 -0.00511 0.00000 -0.02405 -0.02398 2.81398 R10 2.11680 0.01625 0.00000 -0.00900 -0.00744 2.10937 R11 2.10636 0.00059 0.00000 0.00543 0.00543 2.11178 R12 2.62667 0.00506 0.00000 0.00161 0.00149 2.62816 R13 2.08204 -0.00008 0.00000 0.00194 0.00194 2.08398 R14 2.08052 0.00001 0.00000 -0.00064 -0.00064 2.07988 R15 4.40485 0.01686 0.00000 0.18780 0.18650 4.59135 R16 4.09964 0.01963 0.00000 0.11910 0.12017 4.21981 R17 2.85835 -0.00427 0.00000 -0.04465 -0.04510 2.81325 R18 2.67294 -0.00154 0.00000 -0.00199 -0.00159 2.67135 R19 2.30240 0.00251 0.00000 0.00091 0.00091 2.30331 R20 2.67210 0.00539 0.00000 0.00974 0.00874 2.68084 R21 2.06749 0.00232 0.00000 0.00032 0.00032 2.06781 R22 2.82155 -0.01141 0.00000 -0.03116 -0.03133 2.79022 R23 2.05162 0.00433 0.00000 0.02309 0.02309 2.07471 R24 2.65702 0.00034 0.00000 0.00093 0.00087 2.65789 R25 2.30584 -0.00072 0.00000 -0.00098 -0.00098 2.30486 A1 2.06590 -0.00318 0.00000 -0.00595 -0.00621 2.05969 A2 2.10477 0.00154 0.00000 0.00666 0.00673 2.11151 A3 2.10064 0.00157 0.00000 0.00111 0.00121 2.10185 A4 2.10388 -0.00233 0.00000 -0.02214 -0.02206 2.08182 A5 2.07230 0.00034 0.00000 0.01325 0.01323 2.08553 A6 2.01110 0.00105 0.00000 0.00942 0.00941 2.02051 A7 1.95246 0.00299 0.00000 0.00512 0.00452 1.95699 A8 1.70317 0.01306 0.00000 0.03694 0.03832 1.74149 A9 1.92702 -0.00767 0.00000 -0.02339 -0.02359 1.90343 A10 1.98952 -0.00980 0.00000 0.00099 -0.00023 1.98929 A11 1.94889 0.00290 0.00000 -0.00876 -0.00823 1.94066 A12 1.92926 -0.00080 0.00000 -0.00691 -0.00739 1.92188 A13 1.98983 -0.00383 0.00000 -0.00579 -0.00612 1.98371 A14 1.86370 0.00051 0.00000 0.01527 0.01410 1.87779 A15 1.95699 0.00846 0.00000 -0.02504 -0.03060 1.92639 A16 1.75723 0.01237 0.00000 0.05295 0.05357 1.81080 A17 2.00809 -0.01222 0.00000 -0.05844 -0.05738 1.95071 A18 1.86583 -0.00407 0.00000 0.04186 0.04265 1.90848 A19 2.14479 0.00266 0.00000 -0.00440 -0.00456 2.14023 A20 2.01495 -0.00178 0.00000 -0.00181 -0.00187 2.01308 A21 2.08960 -0.00164 0.00000 0.00222 0.00230 2.09190 A22 2.07487 0.00118 0.00000 0.00118 0.00081 2.07568 A23 2.09997 -0.00083 0.00000 -0.00333 -0.00320 2.09678 A24 2.09606 -0.00031 0.00000 0.00156 0.00178 2.09784 A25 1.90722 0.01761 0.00000 -0.06701 -0.06598 1.84124 A26 1.40222 0.02102 0.00000 0.01838 0.01842 1.42064 A27 2.15098 -0.01275 0.00000 -0.01408 -0.01529 2.13570 A28 1.35668 -0.00666 0.00000 -0.03923 -0.03905 1.31763 A29 1.91279 -0.00579 0.00000 -0.00051 -0.00010 1.91269 A30 2.35349 0.00376 0.00000 0.00112 0.00031 2.35380 A31 2.01533 0.00177 0.00000 0.00180 0.00128 2.01661 A32 1.83310 0.00401 0.00000 0.00239 0.00224 1.83534 A33 2.05048 -0.00389 0.00000 0.00462 0.00444 2.05492 A34 2.19926 0.00010 0.00000 -0.00748 -0.00724 2.19202 A35 1.88807 -0.00271 0.00000 0.00466 0.00490 1.89297 A36 2.20673 0.00223 0.00000 -0.00583 -0.00610 2.20063 A37 2.09481 0.00027 0.00000 -0.00273 -0.00266 2.09215 A38 1.35483 0.01507 0.00000 0.03161 0.03159 1.38641 A39 1.20518 -0.00149 0.00000 -0.00655 -0.00523 1.19995 A40 2.07391 -0.00709 0.00000 -0.02525 -0.02573 2.04818 A41 1.90023 0.00130 0.00000 -0.00806 -0.00798 1.89225 A42 2.33010 -0.00202 0.00000 0.00857 0.00784 2.33793 A43 2.05281 0.00064 0.00000 -0.00059 0.00003 2.05283 A44 1.88184 0.00325 0.00000 0.00312 0.00226 1.88411 A45 3.32795 -0.00054 0.00000 0.00016 -0.00044 3.32751 A46 4.05278 -0.02201 0.00000 0.11696 0.11475 4.16753 D1 -0.52073 -0.00227 0.00000 -0.03024 -0.03026 -0.55100 D2 3.09892 -0.00037 0.00000 -0.03417 -0.03422 3.06470 D3 2.78520 -0.00191 0.00000 -0.04282 -0.04271 2.74249 D4 0.12168 -0.00002 0.00000 -0.04675 -0.04668 0.07500 D5 -0.05974 0.00116 0.00000 -0.00415 -0.00394 -0.06368 D6 -3.03378 0.00089 0.00000 -0.00032 -0.00003 -3.03381 D7 2.91791 0.00081 0.00000 0.00894 0.00898 2.92689 D8 -0.05613 0.00054 0.00000 0.01277 0.01290 -0.04323 D9 0.72101 0.00407 0.00000 0.03676 0.03689 0.75790 D10 2.81014 0.00103 0.00000 0.05971 0.05986 2.87000 D11 -1.46087 0.00385 0.00000 0.06197 0.06161 -1.39926 D12 -2.88281 0.00209 0.00000 0.04195 0.04212 -2.84069 D13 -0.79368 -0.00095 0.00000 0.06490 0.06509 -0.72859 D14 1.21849 0.00187 0.00000 0.06717 0.06684 1.28534 D15 -0.36219 -0.00076 0.00000 -0.00417 -0.00397 -0.36616 D16 1.56220 0.01249 0.00000 0.06539 0.06614 1.62833 D17 -2.68289 0.01247 0.00000 0.11166 0.10918 -2.57371 D18 -2.27384 -0.01307 0.00000 -0.05371 -0.05458 -2.32842 D19 -0.34945 0.00018 0.00000 0.01585 0.01553 -0.33393 D20 1.68864 0.00016 0.00000 0.06212 0.05857 1.74721 D21 1.80753 -0.00641 0.00000 -0.03770 -0.03755 1.76998 D22 -2.55127 0.00684 0.00000 0.03186 0.03256 -2.51871 D23 -0.51318 0.00683 0.00000 0.07813 0.07560 -0.43757 D24 -1.19260 -0.00807 0.00000 0.01859 0.01694 -1.17565 D25 0.86811 -0.00089 0.00000 0.04617 0.04485 0.91296 D26 3.08018 -0.00547 0.00000 0.02931 0.02750 3.10768 D27 -0.15828 -0.00250 0.00000 -0.03793 -0.03814 -0.19642 D28 -3.02191 0.00086 0.00000 -0.02232 -0.02253 -3.04444 D29 -2.14679 -0.00860 0.00000 -0.08365 -0.08370 -2.23048 D30 1.27277 -0.00525 0.00000 -0.06804 -0.06809 1.20469 D31 2.13787 -0.00608 0.00000 -0.14029 -0.13958 1.99829 D32 -0.72576 -0.00272 0.00000 -0.12468 -0.12397 -0.84973 D33 -0.98631 -0.00023 0.00000 0.01313 0.01363 -0.97268 D34 1.01849 -0.00244 0.00000 -0.00495 -0.00436 1.01413 D35 3.07718 -0.00660 0.00000 -0.00222 -0.00131 3.07587 D36 0.90918 0.00356 0.00000 -0.00400 -0.00379 0.90538 D37 2.91397 0.00135 0.00000 -0.02208 -0.02178 2.89220 D38 -1.31052 -0.00281 0.00000 -0.01935 -0.01873 -1.32925 D39 2.76732 0.00819 0.00000 -0.10188 -0.10493 2.66239 D40 -1.51107 0.00598 0.00000 -0.11997 -0.12291 -1.63398 D41 0.54762 0.00182 0.00000 -0.11723 -0.11986 0.42776 D42 0.40050 0.00324 0.00000 0.04557 0.04591 0.44640 D43 -2.90826 0.00345 0.00000 0.04127 0.04150 -2.86676 D44 -3.03044 -0.00024 0.00000 0.02865 0.02892 -3.00151 D45 -0.05601 -0.00003 0.00000 0.02435 0.02451 -0.03149 D46 0.72213 0.00194 0.00000 -0.03777 -0.03662 0.68551 D47 -1.14832 -0.00414 0.00000 -0.04845 -0.04749 -1.19581 D48 -3.11289 -0.00167 0.00000 -0.02579 -0.02557 -3.13846 D49 -2.01396 0.01022 0.00000 0.00829 0.00908 -2.00488 D50 1.72675 0.00959 0.00000 0.01194 0.01276 1.73952 D51 0.11503 0.00314 0.00000 -0.00091 -0.00128 0.11375 D52 -2.42744 0.00251 0.00000 0.00274 0.00240 -2.42503 D53 -3.09176 -0.00213 0.00000 0.04893 0.04890 -3.04285 D54 0.64896 -0.00276 0.00000 0.05258 0.05259 0.70154 D55 1.53261 0.01060 0.00000 0.00236 0.00230 1.53490 D56 -0.05857 -0.00717 0.00000 -0.01510 -0.01489 -0.07346 D57 3.13421 -0.00318 0.00000 -0.05422 -0.05428 3.07993 D58 -0.12231 0.00153 0.00000 0.01390 0.01447 -0.10784 D59 -2.80610 0.00220 0.00000 0.02305 0.02343 -2.78267 D60 2.35253 0.00060 0.00000 0.01586 0.01617 2.36870 D61 -0.33126 0.00127 0.00000 0.02501 0.02513 -0.30613 D62 1.18423 -0.00118 0.00000 -0.01335 -0.01281 1.17142 D63 0.09349 -0.00646 0.00000 -0.02511 -0.02537 0.06813 D64 -3.03623 0.00280 0.00000 -0.01623 -0.01611 -3.05234 D65 -2.38057 -0.00112 0.00000 -0.02295 -0.02235 -2.40292 D66 2.81188 -0.00640 0.00000 -0.03471 -0.03491 2.77697 D67 -0.31785 0.00286 0.00000 -0.02582 -0.02565 -0.34350 D68 -1.20669 -0.00834 0.00000 -0.01515 -0.01554 -1.22223 D69 -0.01855 0.00813 0.00000 0.02353 0.02359 0.00503 D70 3.11333 0.00052 0.00000 0.01634 0.01614 3.12946 Item Value Threshold Converged? Maximum Force 0.022015 0.000450 NO RMS Force 0.006394 0.000300 NO Maximum Displacement 0.199414 0.001800 NO RMS Displacement 0.037619 0.001200 NO Predicted change in Energy=-1.042998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599467 2.309421 0.741919 2 6 0 0.538877 3.103891 0.861215 3 6 0 1.578233 2.746267 1.878060 4 6 0 1.867239 1.258860 1.900061 5 6 0 0.776145 0.429462 1.317811 6 6 0 -0.479039 0.946579 1.015614 7 1 0 2.433943 3.372428 1.504814 8 1 0 0.489247 4.169062 0.580745 9 1 0 -1.526238 2.710212 0.307165 10 1 0 2.733051 1.073370 1.220408 11 1 0 2.131403 0.929118 2.934620 12 1 0 0.913910 -0.661130 1.406031 13 1 0 -1.327892 0.269616 0.835210 14 1 0 1.245527 3.109129 2.884478 15 6 0 3.067073 2.400051 -0.629842 16 6 0 1.589520 2.267193 -0.754082 17 6 0 1.343221 0.870266 -0.775751 18 6 0 2.640981 0.167339 -0.818476 19 8 0 3.667874 1.124538 -0.731955 20 1 0 1.059025 3.016736 -1.349161 21 1 0 0.441922 0.378489 -1.164572 22 8 0 2.966633 -1.003057 -0.926836 23 8 0 3.836795 3.333006 -0.479054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393284 0.000000 3 C 2.494800 1.497374 0.000000 4 C 2.920550 2.499577 1.515384 0.000000 5 C 2.399626 2.723480 2.514918 1.489095 0.000000 6 C 1.395260 2.390394 2.866192 2.526814 1.390762 7 H 3.303569 2.019308 1.124113 2.223633 3.382945 8 H 2.160912 1.102595 2.212072 3.479761 3.822327 9 H 1.099340 2.174087 3.479475 4.019879 3.394730 10 H 3.586425 3.011052 2.136515 1.116228 2.062423 11 H 3.764415 3.400703 2.173556 1.117508 2.168052 12 H 3.399342 3.822676 3.503497 2.199832 1.102793 13 H 2.167974 3.393908 3.958143 3.510181 2.164584 14 H 2.938383 2.143122 1.120375 2.186116 3.139328 15 C 3.915796 3.018347 2.937019 3.023628 3.595126 16 C 2.651691 2.100737 2.675408 2.852777 2.886447 17 C 2.854562 2.883697 3.258423 2.754191 2.213343 18 C 4.186150 3.982906 3.879640 3.029940 2.847815 19 O 4.667596 4.030713 3.716017 3.191839 3.612032 20 H 2.761070 2.272425 3.279891 3.781638 3.726493 21 H 2.906492 3.397209 4.019351 3.492644 2.505301 22 O 5.145320 5.094914 4.883905 3.783686 3.448013 23 O 4.713695 3.567223 3.316828 3.720406 4.585507 6 7 8 9 10 6 C 0.000000 7 H 3.822241 0.000000 8 H 3.392799 2.295729 0.000000 9 H 2.170006 4.189979 2.503051 0.000000 10 H 3.221108 2.335812 3.876485 4.653472 0.000000 11 H 3.239953 2.847041 4.328353 4.842948 1.822447 12 H 2.162743 4.311595 4.918555 4.304390 2.520361 13 H 1.100625 4.922115 4.309573 2.504932 4.157602 14 H 3.338174 1.839873 2.646243 3.805832 3.020956 15 C 4.170733 2.429636 3.352628 4.698158 2.301103 16 C 3.025686 2.652773 2.570889 3.321213 2.575167 17 C 2.556451 3.556890 3.667616 3.576577 2.440805 18 C 3.702111 3.963980 4.754110 5.009889 2.233029 19 O 4.503615 3.402753 4.593036 5.529280 2.165232 20 H 3.499050 3.187803 2.318845 3.085605 3.630664 21 H 2.433948 4.478554 4.173346 3.387712 3.379388 22 O 4.409858 5.034039 5.929676 5.957937 2.996125 23 O 5.153201 2.430078 3.609466 5.456018 3.035189 11 12 13 14 15 11 H 0.000000 12 H 2.519476 0.000000 13 H 4.099900 2.493552 0.000000 14 H 2.353666 4.063327 4.345667 0.000000 15 C 3.967935 4.260483 5.099103 4.021352 0.000000 16 C 3.961136 3.701028 3.876526 3.750507 1.488708 17 C 3.793619 2.699935 3.176605 4.291774 2.309372 18 C 3.863380 2.935569 4.300825 4.930851 2.280819 19 O 3.980289 3.917130 5.305146 4.783822 1.413620 20 H 4.884560 4.597699 4.244469 4.238752 2.220356 21 H 4.467764 2.812753 2.672681 4.949443 3.356199 22 O 4.397926 3.126157 4.813258 5.865015 3.417519 23 O 4.510012 5.296217 6.147002 4.251839 1.218858 16 17 18 19 20 16 C 0.000000 17 C 1.418639 0.000000 18 C 2.349277 1.476521 0.000000 19 O 2.371857 2.338929 1.406494 0.000000 20 H 1.094239 2.239843 3.302010 3.281380 0.000000 21 H 2.247818 1.097892 2.236119 3.339239 2.715738 22 O 3.552579 2.483472 1.219680 2.248639 4.469459 23 O 2.502367 3.517247 3.400974 2.229310 2.927989 21 22 23 21 H 0.000000 22 O 2.887795 0.000000 23 O 4.552392 4.445124 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 -2.399632 -0.081293 -0.841617 2 6 0 -1.763522 1.060969 -0.360119 3 6 0 -1.351869 1.118597 1.078404 4 6 0 -0.714834 -0.175836 1.542104 5 6 0 -1.062716 -1.350043 0.694981 6 6 0 -2.064195 -1.308695 -0.269151 7 1 0 -0.641476 1.988896 1.039013 8 1 0 -1.955198 2.033420 -0.843146 9 1 0 -3.034522 -0.040055 -1.738145 10 1 0 0.389210 -0.073530 1.413321 11 1 0 -0.946442 -0.359201 2.619860 12 1 0 -0.692948 -2.322335 1.061141 13 1 0 -2.467486 -2.242814 -0.688857 14 1 0 -2.244314 1.377712 1.704217 15 6 0 1.249379 1.224109 -0.281175 16 6 0 0.157203 0.585028 -1.065380 17 6 0 0.359185 -0.810893 -0.913248 18 6 0 1.625944 -1.023354 -0.185034 19 8 0 2.143627 0.231936 0.181678 20 1 0 -0.171605 1.084844 -1.981583 21 1 0 -0.029955 -1.596428 -1.574211 22 8 0 2.271813 -2.012183 0.119414 23 8 0 1.532694 2.369992 0.022632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522038 0.8707604 0.6610229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3991279135 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.001541 0.002329 -0.009650 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.329986346927E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 -0.003628070 -0.000806683 0.000328790 2 6 -0.004135119 -0.002768946 0.007876669 3 6 -0.008679461 0.010004766 -0.011095290 4 6 -0.003767581 0.004952022 -0.001470272 5 6 -0.003264836 -0.000939042 0.000533493 6 6 -0.003149373 -0.000603058 0.002547269 7 1 0.012483904 -0.004939673 0.014089366 8 1 0.001162591 -0.000220241 -0.001572751 9 1 -0.000368783 0.000118318 0.000829047 10 1 0.014419557 -0.002265470 0.014074172 11 1 -0.001351867 -0.001498805 0.000975652 12 1 0.000677793 0.000039011 -0.002313775 13 1 -0.000266424 0.000021384 0.000814687 14 1 0.001826649 -0.000303319 0.000587961 15 6 0.004835707 0.002265957 -0.003327403 16 6 -0.005056254 -0.007680076 -0.011476561 17 6 -0.013871008 0.000576593 -0.004756073 18 6 -0.001055143 -0.000924789 -0.002450024 19 8 0.005000586 0.000260857 -0.001542387 20 1 -0.001285988 0.000022054 -0.002323214 21 1 0.003421189 0.002264810 -0.000463998 22 8 0.003677021 -0.000502008 0.000586660 23 8 0.002374910 0.002926340 -0.000452019 ------------------------------------------------------------------- Cartesian Forces: Max 0.014419557 RMS 0.005161107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013812968 RMS 0.004104573 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08752 0.00112 0.00697 0.01026 0.01211 Eigenvalues --- 0.01415 0.01443 0.01593 0.01990 0.02162 Eigenvalues --- 0.02306 0.02789 0.02831 0.03014 0.03470 Eigenvalues --- 0.03877 0.04433 0.04616 0.05832 0.06696 Eigenvalues --- 0.07182 0.07557 0.08059 0.08681 0.09294 Eigenvalues --- 0.09465 0.10000 0.10912 0.11034 0.11348 Eigenvalues --- 0.11700 0.12302 0.15358 0.16212 0.17633 Eigenvalues --- 0.18041 0.18210 0.20073 0.21738 0.23374 Eigenvalues --- 0.26113 0.26774 0.30276 0.31324 0.33849 Eigenvalues --- 0.34215 0.35065 0.35472 0.36555 0.36682 Eigenvalues --- 0.37110 0.42739 0.44492 0.47122 0.48345 Eigenvalues --- 0.56208 0.58722 0.63821 0.77423 0.82567 Eigenvalues --- 1.18350 1.20938 2.92045 Eigenvectors required to have negative eigenvalues: D50 D59 D60 D27 D43 1 -0.22809 -0.21837 0.21240 0.21101 -0.20920 D42 R15 D3 D66 D1 1 -0.20664 0.19888 0.19205 0.19050 0.18495 RFO step: Lambda0=2.296607451D-04 Lambda=-1.56227416D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.04035125 RMS(Int)= 0.00194653 Iteration 2 RMS(Cart)= 0.00204922 RMS(Int)= 0.00106752 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00106752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 0.00291 0.00000 -0.00390 -0.00382 2.62911 R2 2.63666 -0.00076 0.00000 0.00501 0.00498 2.64164 R3 2.07745 0.00003 0.00000 -0.00037 -0.00037 2.07708 R4 2.82963 -0.00074 0.00000 -0.01161 -0.01143 2.81820 R5 2.08360 0.00013 0.00000 -0.00163 -0.00163 2.08198 R6 2.86366 0.00151 0.00000 0.00300 0.00310 2.86677 R7 2.12427 0.00425 0.00000 -0.03674 -0.03708 2.08719 R8 2.11720 -0.00011 0.00000 0.00487 0.00487 2.12207 R9 2.81398 0.00499 0.00000 0.00356 0.00342 2.81740 R10 2.10937 0.01053 0.00000 0.01005 0.01233 2.12169 R11 2.11178 0.00103 0.00000 0.00684 0.00684 2.11863 R12 2.62816 0.00209 0.00000 0.00178 0.00167 2.62983 R13 2.08398 -0.00014 0.00000 0.00031 0.00031 2.08429 R14 2.07988 0.00006 0.00000 -0.00052 -0.00052 2.07936 R15 4.59135 0.01128 0.00000 0.12490 0.12278 4.71412 R16 4.21981 0.01271 0.00000 0.13662 0.13841 4.35822 R17 2.81325 0.01137 0.00000 0.05340 0.05306 2.86631 R18 2.67135 0.00084 0.00000 0.00270 0.00320 2.67455 R19 2.30331 0.00368 0.00000 -0.00094 -0.00094 2.30236 R20 2.68084 -0.00144 0.00000 -0.02981 -0.03067 2.65017 R21 2.06781 0.00190 0.00000 -0.00418 -0.00418 2.06364 R22 2.79022 0.00595 0.00000 0.02211 0.02185 2.81207 R23 2.07471 -0.00366 0.00000 -0.01676 -0.01676 2.05795 R24 2.65789 0.00261 0.00000 0.00335 0.00352 2.66141 R25 2.30486 0.00141 0.00000 0.00034 0.00034 2.30520 A1 2.05969 -0.00088 0.00000 -0.00305 -0.00321 2.05648 A2 2.11151 0.00062 0.00000 0.00301 0.00310 2.11460 A3 2.10185 0.00021 0.00000 -0.00136 -0.00134 2.10051 A4 2.08182 0.00089 0.00000 -0.00061 -0.00070 2.08112 A5 2.08553 -0.00020 0.00000 0.01118 0.01108 2.09661 A6 2.02051 -0.00077 0.00000 0.00334 0.00301 2.02352 A7 1.95699 0.00092 0.00000 -0.00197 -0.00251 1.95448 A8 1.74149 0.00869 0.00000 0.09028 0.09273 1.83422 A9 1.90343 -0.00374 0.00000 -0.02138 -0.02179 1.88164 A10 1.98929 -0.00616 0.00000 -0.03505 -0.03811 1.95118 A11 1.94066 0.00126 0.00000 -0.00786 -0.00712 1.93354 A12 1.92188 -0.00045 0.00000 -0.01610 -0.01706 1.90481 A13 1.98371 -0.00249 0.00000 0.00352 0.00317 1.98689 A14 1.87779 0.00032 0.00000 0.00468 0.00296 1.88076 A15 1.92639 0.00556 0.00000 -0.03194 -0.03435 1.89204 A16 1.81080 0.00672 0.00000 0.04756 0.04824 1.85904 A17 1.95071 -0.00684 0.00000 -0.01968 -0.01737 1.93335 A18 1.90848 -0.00316 0.00000 0.00201 0.00151 1.90999 A19 2.14023 0.00091 0.00000 -0.01252 -0.01281 2.12742 A20 2.01308 -0.00010 0.00000 0.00585 0.00595 2.01903 A21 2.09190 -0.00119 0.00000 0.00328 0.00340 2.09530 A22 2.07568 -0.00027 0.00000 -0.00373 -0.00413 2.07155 A23 2.09678 0.00009 0.00000 0.00072 0.00086 2.09763 A24 2.09784 0.00019 0.00000 0.00044 0.00055 2.09839 A25 1.84124 0.01038 0.00000 -0.04841 -0.05119 1.79005 A26 1.42064 0.01381 0.00000 0.02559 0.02534 1.44598 A27 2.13570 -0.00853 0.00000 -0.03996 -0.04196 2.09373 A28 1.31763 -0.00318 0.00000 -0.01357 -0.01271 1.30492 A29 1.91269 -0.00375 0.00000 -0.00968 -0.00904 1.90365 A30 2.35380 0.00359 0.00000 0.00004 -0.00058 2.35323 A31 2.01661 0.00010 0.00000 0.00991 0.00966 2.02627 A32 1.83534 0.00336 0.00000 0.00598 0.00562 1.84096 A33 2.05492 -0.00161 0.00000 0.02437 0.02364 2.07855 A34 2.19202 -0.00045 0.00000 0.00276 0.00234 2.19435 A35 1.89297 -0.00320 0.00000 -0.00547 -0.00521 1.88776 A36 2.20063 0.00113 0.00000 -0.00112 -0.00152 2.19911 A37 2.09215 0.00185 0.00000 0.00049 0.00060 2.09274 A38 1.38641 0.01160 0.00000 0.03691 0.03700 1.42341 A39 1.19995 -0.00142 0.00000 -0.00944 -0.00805 1.19191 A40 2.04818 -0.00582 0.00000 -0.03379 -0.03435 2.01383 A41 1.89225 0.00250 0.00000 0.01192 0.01219 1.90443 A42 2.33793 -0.00149 0.00000 -0.00440 -0.00541 2.33252 A43 2.05283 -0.00110 0.00000 -0.00735 -0.00665 2.04618 A44 1.88411 0.00084 0.00000 -0.00518 -0.00609 1.87802 A45 3.32751 -0.00121 0.00000 -0.02026 -0.02120 3.30631 A46 4.16753 -0.01008 0.00000 0.15680 0.15328 4.32081 D1 -0.55100 -0.00154 0.00000 -0.02492 -0.02521 -0.57621 D2 3.06470 -0.00112 0.00000 -0.05824 -0.05854 3.00616 D3 2.74249 -0.00114 0.00000 -0.01441 -0.01459 2.72790 D4 0.07500 -0.00073 0.00000 -0.04772 -0.04792 0.02708 D5 -0.06368 0.00022 0.00000 -0.00198 -0.00219 -0.06587 D6 -3.03381 0.00018 0.00000 0.01491 0.01486 -3.01895 D7 2.92689 -0.00013 0.00000 -0.01203 -0.01231 2.91458 D8 -0.04323 -0.00018 0.00000 0.00485 0.00474 -0.03850 D9 0.75790 0.00139 0.00000 0.00684 0.00728 0.76518 D10 2.87000 -0.00038 0.00000 0.01721 0.01701 2.88701 D11 -1.39926 0.00183 0.00000 0.03357 0.03313 -1.36612 D12 -2.84069 0.00112 0.00000 0.04108 0.04144 -2.79925 D13 -0.72859 -0.00064 0.00000 0.05145 0.05117 -0.67742 D14 1.28534 0.00156 0.00000 0.06781 0.06730 1.35263 D15 -0.36616 0.00090 0.00000 0.03198 0.03180 -0.33436 D16 1.62833 0.00795 0.00000 0.09486 0.09497 1.72331 D17 -2.57371 0.00750 0.00000 0.08186 0.07935 -2.49436 D18 -2.32842 -0.00680 0.00000 -0.05860 -0.05906 -2.38748 D19 -0.33393 0.00025 0.00000 0.00428 0.00411 -0.32981 D20 1.74721 -0.00021 0.00000 -0.00872 -0.01151 1.73571 D21 1.76998 -0.00236 0.00000 -0.00286 -0.00298 1.76700 D22 -2.51871 0.00468 0.00000 0.06002 0.06019 -2.45852 D23 -0.43757 0.00423 0.00000 0.04702 0.04457 -0.39300 D24 -1.17565 -0.00261 0.00000 0.06892 0.06679 -1.10886 D25 0.91296 0.00100 0.00000 0.10583 0.10216 1.01511 D26 3.10768 -0.00243 0.00000 0.05521 0.05255 -3.12295 D27 -0.19642 -0.00211 0.00000 -0.05757 -0.05744 -0.25386 D28 -3.04444 -0.00046 0.00000 -0.04558 -0.04553 -3.08997 D29 -2.23048 -0.00539 0.00000 -0.09401 -0.09351 -2.32399 D30 1.20469 -0.00374 0.00000 -0.08202 -0.08160 1.12308 D31 1.99829 -0.00223 0.00000 -0.11437 -0.11470 1.88359 D32 -0.84973 -0.00058 0.00000 -0.10239 -0.10278 -0.95252 D33 -0.97268 -0.00063 0.00000 -0.00137 -0.00124 -0.97392 D34 1.01413 -0.00042 0.00000 0.00646 0.00638 1.02051 D35 3.07587 -0.00456 0.00000 0.00209 0.00229 3.07817 D36 0.90538 0.00131 0.00000 -0.01016 -0.00944 0.89594 D37 2.89220 0.00152 0.00000 -0.00233 -0.00182 2.89037 D38 -1.32925 -0.00262 0.00000 -0.00670 -0.00591 -1.33516 D39 2.66239 0.00492 0.00000 -0.08793 -0.09041 2.57198 D40 -1.63398 0.00512 0.00000 -0.08010 -0.08279 -1.71678 D41 0.42776 0.00099 0.00000 -0.08447 -0.08688 0.34088 D42 0.44640 0.00149 0.00000 0.04238 0.04240 0.48880 D43 -2.86676 0.00153 0.00000 0.02551 0.02538 -2.84138 D44 -3.00151 -0.00003 0.00000 0.03013 0.03023 -2.97129 D45 -0.03149 0.00000 0.00000 0.01326 0.01321 -0.01829 D46 0.68551 -0.00003 0.00000 -0.09649 -0.09548 0.59004 D47 -1.19581 -0.00373 0.00000 -0.09904 -0.09780 -1.29361 D48 -3.13846 -0.00227 0.00000 -0.10413 -0.10415 3.04058 D49 -2.00488 0.00819 0.00000 0.05289 0.05455 -1.95033 D50 1.73952 0.00652 0.00000 0.01010 0.01133 1.75085 D51 0.11375 0.00346 0.00000 0.01837 0.01788 0.13163 D52 -2.42503 0.00179 0.00000 -0.02442 -0.02534 -2.45037 D53 -3.04285 -0.00116 0.00000 0.04284 0.04317 -2.99969 D54 0.70154 -0.00284 0.00000 0.00005 -0.00005 0.70149 D55 1.53490 0.00624 0.00000 0.00123 0.00090 1.53581 D56 -0.07346 -0.00527 0.00000 -0.00914 -0.00880 -0.08225 D57 3.07993 -0.00167 0.00000 -0.02830 -0.02870 3.05123 D58 -0.10784 0.00001 0.00000 -0.01806 -0.01727 -0.12511 D59 -2.78267 0.00019 0.00000 -0.00437 -0.00379 -2.78647 D60 2.36870 0.00150 0.00000 0.03920 0.03958 2.40828 D61 -0.30613 0.00169 0.00000 0.05290 0.05305 -0.25308 D62 1.17142 -0.00042 0.00000 0.01581 0.01695 1.18837 D63 0.06813 -0.00330 0.00000 0.01363 0.01311 0.08123 D64 -3.05234 0.00238 0.00000 0.00311 0.00327 -3.04907 D65 -2.40292 -0.00069 0.00000 0.00275 0.00392 -2.39900 D66 2.77697 -0.00357 0.00000 0.00058 0.00007 2.77704 D67 -0.34350 0.00210 0.00000 -0.00995 -0.00977 -0.35326 D68 -1.22223 -0.00620 0.00000 -0.03364 -0.03406 -1.25629 D69 0.00503 0.00546 0.00000 -0.00106 -0.00075 0.00428 D70 3.12946 0.00084 0.00000 0.00749 0.00723 3.13669 Item Value Threshold Converged? Maximum Force 0.013813 0.000450 NO RMS Force 0.004105 0.000300 NO Maximum Displacement 0.158767 0.001800 NO RMS Displacement 0.040332 0.001200 NO Predicted change in Energy=-8.387507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583180 2.311121 0.739797 2 6 0 0.555315 3.102741 0.852843 3 6 0 1.587409 2.753245 1.871021 4 6 0 1.877036 1.264369 1.898149 5 6 0 0.808605 0.431196 1.275992 6 6 0 -0.455304 0.943378 0.998708 7 1 0 2.479891 3.339540 1.588830 8 1 0 0.529212 4.157452 0.535476 9 1 0 -1.513685 2.710885 0.312642 10 1 0 2.810030 1.086019 1.299579 11 1 0 2.051968 0.957098 2.962064 12 1 0 0.964088 -0.659674 1.324407 13 1 0 -1.299459 0.263273 0.809957 14 1 0 1.216629 3.105338 2.870807 15 6 0 3.059968 2.401671 -0.648796 16 6 0 1.554697 2.258651 -0.768551 17 6 0 1.307702 0.878219 -0.755940 18 6 0 2.616634 0.172342 -0.809138 19 8 0 3.655319 1.121342 -0.745848 20 1 0 0.994592 3.001461 -1.340427 21 1 0 0.409580 0.385244 -1.125153 22 8 0 2.937269 -1.000949 -0.902094 23 8 0 3.823669 3.336885 -0.485901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391263 0.000000 3 C 2.487287 1.491326 0.000000 4 C 2.913783 2.493837 1.517027 0.000000 5 C 2.399727 2.716683 2.520418 1.490906 0.000000 6 C 1.397893 2.388614 2.865174 2.520286 1.391648 7 H 3.340794 2.074065 1.104491 2.182991 3.368907 8 H 2.165202 1.101734 2.207999 3.470366 3.809385 9 H 1.099142 2.173967 3.470897 4.012884 3.393826 10 H 3.650768 3.057856 2.144992 1.122752 2.105957 11 H 3.703492 3.360442 2.152286 1.121130 2.159945 12 H 3.400210 3.813821 3.512169 2.205582 1.102957 13 H 2.170636 3.391845 3.957250 3.503781 2.165485 14 H 2.900223 2.123563 1.122951 2.184347 3.140216 15 C 3.899861 3.003282 2.939645 3.029805 3.557558 16 C 2.616942 2.083308 2.685710 2.864226 2.841901 17 C 2.804615 2.846535 3.239580 2.741795 2.139550 18 C 4.148780 3.949487 3.860520 3.011466 2.771956 19 O 4.646245 4.011456 3.713134 3.189587 3.559203 20 H 2.700605 2.239119 3.275125 3.779494 3.672398 21 H 2.858778 3.364297 3.996469 3.473707 2.434508 22 O 5.104818 5.059029 4.858627 3.754612 3.365458 23 O 4.687733 3.539660 3.300997 3.710579 4.542896 6 7 8 9 10 6 C 0.000000 7 H 3.834737 0.000000 8 H 3.393247 2.362981 0.000000 9 H 2.171390 4.239401 2.513094 0.000000 10 H 3.282267 2.295869 3.901241 4.723214 0.000000 11 H 3.184552 2.782971 4.295274 4.775886 1.831703 12 H 2.165763 4.285008 4.900636 4.303916 2.540780 13 H 1.100350 4.934933 4.310918 2.506795 4.219544 14 H 3.312731 1.814979 2.652028 3.762236 3.014189 15 C 4.147050 2.494606 3.299999 4.683832 2.364229 16 C 2.982155 2.753462 2.521419 3.284580 2.688511 17 C 2.488217 3.595841 3.609317 3.529979 2.554472 18 C 3.646863 3.974933 4.695361 4.976156 2.306273 19 O 4.469046 3.428229 4.542279 5.510504 2.213489 20 H 3.436489 3.301660 2.252089 3.018033 3.732877 21 H 2.360153 4.514394 4.123294 3.342874 3.483184 22 O 4.347759 5.025310 5.871494 5.921510 3.036278 23 O 5.122748 2.471893 3.545418 5.432945 3.046605 11 12 13 14 15 11 H 0.000000 12 H 2.545457 0.000000 13 H 4.042898 2.498026 0.000000 14 H 2.306742 4.078044 4.319160 0.000000 15 C 4.017608 4.202152 5.070041 4.034929 0.000000 16 C 3.982312 3.639493 3.823536 3.751813 1.516785 17 C 3.792585 2.609794 3.102818 4.256952 2.324397 18 C 3.893155 2.824035 4.238576 4.909631 2.278632 19 O 4.043059 3.834149 5.263710 4.792040 1.415311 20 H 4.879436 4.528375 4.169472 4.218363 2.259177 21 H 4.441824 2.720235 2.584636 4.900809 3.364141 22 O 4.421472 2.994531 4.741227 5.835835 3.414240 23 O 4.548712 5.237070 6.113328 4.256496 1.218359 16 17 18 19 20 16 C 0.000000 17 C 1.402411 0.000000 18 C 2.341376 1.488084 0.000000 19 O 2.388849 2.360194 1.408358 0.000000 20 H 1.092029 2.224370 3.304119 3.311774 0.000000 21 H 2.224434 1.089020 2.239705 3.349707 2.689456 22 O 3.543208 2.491610 1.219860 2.245913 4.470505 23 O 2.527986 3.528179 3.402315 2.237084 2.974290 21 22 23 21 H 0.000000 22 O 2.891452 0.000000 23 O 4.558160 4.446990 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 -2.384482 -0.089694 -0.829243 2 6 0 -1.750889 1.054454 -0.354800 3 6 0 -1.347808 1.122297 1.079416 4 6 0 -0.704501 -0.168408 1.550168 5 6 0 -1.005615 -1.343091 0.682845 6 6 0 -2.026313 -1.316441 -0.262751 7 1 0 -0.648958 1.975309 1.141702 8 1 0 -1.907564 2.022140 -0.857648 9 1 0 -3.026672 -0.055961 -1.720629 10 1 0 0.408891 -0.026814 1.520483 11 1 0 -1.028069 -0.360562 2.606252 12 1 0 -0.594804 -2.307770 1.025108 13 1 0 -2.415130 -2.255303 -0.684803 14 1 0 -2.265701 1.353506 1.683595 15 6 0 1.246732 1.229916 -0.298371 16 6 0 0.136310 0.563718 -1.088168 17 6 0 0.323741 -0.814391 -0.908055 18 6 0 1.607365 -1.017039 -0.183046 19 8 0 2.141515 0.237749 0.168612 20 1 0 -0.229911 1.043906 -1.998019 21 1 0 -0.068217 -1.602848 -1.548891 22 8 0 2.248117 -2.005370 0.134282 23 8 0 1.511479 2.378429 0.010216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511103 0.8840498 0.6694385 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 472.2921115080 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002244 -0.001524 -0.001893 Ang= 0.38 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) = -0.380562517613E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010470846 -0.011491185 0.002942463 2 6 0.006977543 0.002240140 -0.000029458 3 6 -0.013885714 0.001135621 -0.001868062 4 6 -0.001877214 0.002182817 0.003296626 5 6 0.006067693 -0.000569607 -0.002069495 6 6 -0.013086183 0.009093279 0.003988367 7 1 0.015560663 0.004083615 0.004891452 8 1 -0.000496543 0.001274946 0.000492932 9 1 -0.000382988 0.000270065 0.001230582 10 1 0.006639769 -0.002921739 0.011424582 11 1 0.000236862 -0.003296641 -0.000851841 12 1 0.000394463 0.000073569 -0.000567854 13 1 -0.000567919 0.000151327 0.001310959 14 1 0.001817196 -0.000572925 0.001391908 15 6 -0.012974407 -0.002130937 -0.004253532 16 6 0.015251115 0.016193499 -0.002309080 17 6 0.002642519 -0.019384465 -0.002016010 18 6 -0.002681720 0.000443062 -0.002608512 19 8 -0.003479516 0.003387392 -0.000495726 20 1 0.001916703 0.000823460 -0.006425404 21 1 -0.000901161 -0.001905369 -0.006568619 22 8 0.002790401 0.000042602 0.000537121 23 8 0.000509284 0.000877474 -0.001443400 ------------------------------------------------------------------- Cartesian Forces: Max 0.019384465 RMS 0.006069556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024577404 RMS 0.005968439 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08957 -0.00187 0.00719 0.00979 0.01220 Eigenvalues --- 0.01428 0.01539 0.01794 0.02101 0.02168 Eigenvalues --- 0.02362 0.02782 0.02869 0.03042 0.03499 Eigenvalues --- 0.04045 0.04365 0.04874 0.05830 0.06699 Eigenvalues --- 0.07175 0.07529 0.08228 0.08739 0.09294 Eigenvalues --- 0.09561 0.10037 0.10898 0.11087 0.11305 Eigenvalues --- 0.11690 0.12223 0.15335 0.16747 0.17596 Eigenvalues --- 0.18007 0.18166 0.20190 0.21770 0.23341 Eigenvalues --- 0.26028 0.27026 0.30307 0.31607 0.33846 Eigenvalues --- 0.34217 0.35076 0.35467 0.36527 0.36676 Eigenvalues --- 0.37123 0.42688 0.44367 0.47108 0.48344 Eigenvalues --- 0.55919 0.58309 0.63506 0.77333 0.82592 Eigenvalues --- 1.18348 1.20946 2.79258 Eigenvectors required to have negative eigenvalues: D50 D27 D59 D42 D43 1 0.22698 -0.22070 0.21771 0.21480 0.21208 D60 D3 D1 D66 D52 1 -0.20001 -0.19546 -0.18910 -0.18904 0.17448 RFO step: Lambda0=2.130156685D-04 Lambda=-1.57550982D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.05168171 RMS(Int)= 0.00133068 Iteration 2 RMS(Cart)= 0.00169191 RMS(Int)= 0.00042976 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00042976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62911 0.01091 0.00000 -0.00053 -0.00044 2.62866 R2 2.64164 -0.00773 0.00000 -0.00667 -0.00676 2.63487 R3 2.07708 -0.00006 0.00000 0.00109 0.00109 2.07816 R4 2.81820 0.00024 0.00000 -0.00433 -0.00429 2.81390 R5 2.08198 0.00109 0.00000 -0.00136 -0.00136 2.08062 R6 2.86677 0.00280 0.00000 0.00340 0.00381 2.87058 R7 2.08719 0.01179 0.00000 0.03195 0.03232 2.11951 R8 2.12207 0.00046 0.00000 0.00580 0.00580 2.12787 R9 2.81740 0.00317 0.00000 0.01219 0.01219 2.82959 R10 2.12169 0.01052 0.00000 -0.02500 -0.02498 2.09671 R11 2.11863 0.00013 0.00000 0.00361 0.00361 2.12224 R12 2.62983 0.01136 0.00000 -0.00157 -0.00176 2.62807 R13 2.08429 -0.00004 0.00000 -0.00109 -0.00109 2.08320 R14 2.07936 0.00012 0.00000 0.00055 0.00055 2.07990 R15 4.71412 0.01125 0.00000 0.19182 0.19191 4.90603 R16 4.35822 0.01336 0.00000 0.13417 0.13408 4.49230 R17 2.86631 -0.01060 0.00000 -0.05435 -0.05458 2.81173 R18 2.67455 -0.00049 0.00000 -0.00253 -0.00249 2.67206 R19 2.30236 0.00080 0.00000 0.00213 0.00213 2.30450 R20 2.65017 0.01908 0.00000 0.02760 0.02722 2.67739 R21 2.06364 0.00294 0.00000 -0.00121 -0.00121 2.06243 R22 2.81207 -0.00826 0.00000 0.00622 0.00624 2.81832 R23 2.05795 0.00383 0.00000 -0.00353 -0.00353 2.05442 R24 2.66141 -0.00050 0.00000 -0.00244 -0.00247 2.65894 R25 2.30520 0.00065 0.00000 -0.00030 -0.00030 2.30490 A1 2.05648 -0.00043 0.00000 0.01005 0.00989 2.06637 A2 2.11460 0.00028 0.00000 -0.00203 -0.00201 2.11259 A3 2.10051 0.00015 0.00000 -0.00569 -0.00568 2.09482 A4 2.08112 -0.00286 0.00000 -0.02614 -0.02626 2.05486 A5 2.09661 0.00045 0.00000 0.01829 0.01822 2.11483 A6 2.02352 0.00088 0.00000 0.01806 0.01800 2.04152 A7 1.95448 0.00337 0.00000 0.00871 0.00859 1.96307 A8 1.83422 0.00743 0.00000 0.01748 0.01696 1.85118 A9 1.88164 -0.00523 0.00000 -0.01065 -0.01079 1.87085 A10 1.95118 -0.00716 0.00000 0.02787 0.02753 1.97871 A11 1.93354 0.00205 0.00000 -0.02354 -0.02366 1.90988 A12 1.90481 -0.00029 0.00000 -0.01969 -0.01953 1.88528 A13 1.98689 -0.00459 0.00000 -0.00658 -0.00714 1.97974 A14 1.88076 0.00196 0.00000 0.02145 0.02125 1.90200 A15 1.89204 0.01079 0.00000 0.00619 0.00307 1.89511 A16 1.85904 0.00764 0.00000 0.02751 0.02757 1.88661 A17 1.93335 -0.01266 0.00000 -0.09186 -0.09178 1.84157 A18 1.90999 -0.00301 0.00000 0.04982 0.04964 1.95963 A19 2.12742 0.00076 0.00000 -0.01730 -0.01737 2.11006 A20 2.01903 -0.00094 0.00000 -0.00129 -0.00135 2.01768 A21 2.09530 -0.00089 0.00000 0.02165 0.02178 2.11707 A22 2.07155 -0.00004 0.00000 -0.00154 -0.00201 2.06954 A23 2.09763 -0.00042 0.00000 -0.00371 -0.00357 2.09407 A24 2.09839 0.00037 0.00000 0.00284 0.00304 2.10142 A25 1.79005 0.01552 0.00000 -0.06308 -0.06167 1.72838 A26 1.44598 0.01862 0.00000 0.02803 0.02806 1.47403 A27 2.09373 -0.01033 0.00000 -0.02464 -0.02509 2.06864 A28 1.30492 -0.00599 0.00000 -0.03935 -0.03934 1.26558 A29 1.90365 -0.00283 0.00000 0.01753 0.01784 1.92149 A30 2.35323 0.00262 0.00000 -0.02186 -0.02197 2.33125 A31 2.02627 0.00026 0.00000 0.00412 0.00360 2.02987 A32 1.84096 0.00118 0.00000 -0.00208 -0.00245 1.83851 A33 2.07855 -0.00398 0.00000 0.02265 0.02282 2.10137 A34 2.19435 0.00164 0.00000 -0.00326 -0.00350 2.19085 A35 1.88776 -0.00303 0.00000 -0.00226 -0.00232 1.88543 A36 2.19911 0.00292 0.00000 0.00275 0.00275 2.20186 A37 2.09274 -0.00067 0.00000 0.00898 0.00880 2.10155 A38 1.42341 0.01239 0.00000 0.01966 0.01993 1.44334 A39 1.19191 -0.00243 0.00000 -0.01599 -0.01651 1.17540 A40 2.01383 -0.00550 0.00000 -0.03168 -0.03153 1.98230 A41 1.90443 -0.00122 0.00000 -0.01078 -0.01068 1.89376 A42 2.33252 -0.00092 0.00000 0.01070 0.01066 2.34318 A43 2.04618 0.00207 0.00000 0.00031 -0.00003 2.04615 A44 1.87802 0.00578 0.00000 0.00127 0.00078 1.87880 A45 3.30631 0.00055 0.00000 -0.01247 -0.01247 3.29385 A46 4.32081 -0.02458 0.00000 0.01850 0.01767 4.33848 D1 -0.57621 -0.00276 0.00000 -0.01782 -0.01792 -0.59413 D2 3.00616 0.00094 0.00000 -0.04818 -0.04821 2.95796 D3 2.72790 -0.00280 0.00000 -0.03349 -0.03354 2.69435 D4 0.02708 0.00089 0.00000 -0.06385 -0.06383 -0.03674 D5 -0.06587 -0.00010 0.00000 -0.01612 -0.01614 -0.08200 D6 -3.01895 0.00039 0.00000 -0.00204 -0.00190 -3.02085 D7 2.91458 -0.00004 0.00000 -0.00025 -0.00034 2.91424 D8 -0.03850 0.00045 0.00000 0.01384 0.01390 -0.02460 D9 0.76518 0.00460 0.00000 0.02492 0.02481 0.78999 D10 2.88701 0.00254 0.00000 0.07493 0.07530 2.96230 D11 -1.36612 0.00345 0.00000 0.05606 0.05616 -1.30997 D12 -2.79925 0.00100 0.00000 0.05469 0.05448 -2.74477 D13 -0.67742 -0.00106 0.00000 0.10471 0.10496 -0.57246 D14 1.35263 -0.00015 0.00000 0.08584 0.08583 1.43846 D15 -0.33436 -0.00131 0.00000 -0.00211 -0.00181 -0.33618 D16 1.72331 0.00678 0.00000 0.04259 0.04300 1.76631 D17 -2.49436 0.01015 0.00000 0.11684 0.11699 -2.37737 D18 -2.38748 -0.00819 0.00000 -0.04854 -0.04891 -2.43639 D19 -0.32981 -0.00009 0.00000 -0.00384 -0.00410 -0.33391 D20 1.73571 0.00328 0.00000 0.07041 0.06989 1.80560 D21 1.76700 -0.00427 0.00000 -0.02603 -0.02589 1.74111 D22 -2.45852 0.00382 0.00000 0.01866 0.01892 -2.43960 D23 -0.39300 0.00719 0.00000 0.09291 0.09291 -0.30009 D24 -1.10886 -0.00762 0.00000 -0.03209 -0.03239 -1.14125 D25 1.01511 -0.00283 0.00000 0.00534 0.00621 1.02132 D26 -3.12295 -0.00524 0.00000 -0.01961 -0.01937 3.14087 D27 -0.25386 -0.00335 0.00000 -0.03839 -0.03872 -0.29258 D28 -3.08997 0.00066 0.00000 -0.05340 -0.05380 3.13942 D29 -2.32399 -0.00821 0.00000 -0.07941 -0.07976 -2.40375 D30 1.12308 -0.00419 0.00000 -0.09442 -0.09484 1.02825 D31 1.88359 -0.00221 0.00000 -0.10535 -0.10389 1.77970 D32 -0.95252 0.00181 0.00000 -0.12035 -0.11897 -1.07149 D33 -0.97392 -0.00104 0.00000 0.00322 0.00307 -0.97085 D34 1.02051 -0.00407 0.00000 -0.00092 -0.00117 1.01935 D35 3.07817 -0.00684 0.00000 -0.01983 -0.01964 3.05852 D36 0.89594 0.00112 0.00000 -0.00397 -0.00401 0.89193 D37 2.89037 -0.00191 0.00000 -0.00811 -0.00824 2.88213 D38 -1.33516 -0.00468 0.00000 -0.02702 -0.02672 -1.36188 D39 2.57198 0.01025 0.00000 -0.13234 -0.13294 2.43904 D40 -1.71678 0.00722 0.00000 -0.13648 -0.13717 -1.85395 D41 0.34088 0.00445 0.00000 -0.15539 -0.15565 0.18523 D42 0.48880 0.00437 0.00000 0.04816 0.04838 0.53718 D43 -2.84138 0.00380 0.00000 0.03333 0.03335 -2.80804 D44 -2.97129 0.00019 0.00000 0.05951 0.05987 -2.91142 D45 -0.01829 -0.00038 0.00000 0.04468 0.04484 0.02655 D46 0.59004 0.00466 0.00000 0.01761 0.01787 0.60790 D47 -1.29361 -0.00203 0.00000 -0.01714 -0.01630 -1.30991 D48 3.04058 0.00007 0.00000 -0.00332 -0.00374 3.03684 D49 -1.95033 0.00735 0.00000 -0.01263 -0.01278 -1.96311 D50 1.75085 0.00824 0.00000 -0.03555 -0.03589 1.71495 D51 0.13163 0.00234 0.00000 -0.02872 -0.02857 0.10306 D52 -2.45037 0.00323 0.00000 -0.05163 -0.05169 -2.50206 D53 -2.99969 -0.00400 0.00000 -0.00020 -0.00014 -2.99983 D54 0.70149 -0.00311 0.00000 -0.02312 -0.02325 0.67824 D55 1.53581 0.01109 0.00000 0.06245 0.06201 1.59781 D56 -0.08225 -0.00597 0.00000 0.02724 0.02744 -0.05481 D57 3.05123 -0.00094 0.00000 0.00453 0.00428 3.05550 D58 -0.12511 0.00123 0.00000 0.01787 0.01766 -0.10744 D59 -2.78647 0.00340 0.00000 -0.00486 -0.00495 -2.79142 D60 2.40828 -0.00212 0.00000 0.05375 0.05345 2.46172 D61 -0.25308 0.00005 0.00000 0.03102 0.03083 -0.22226 D62 1.18837 -0.00188 0.00000 -0.00716 -0.00768 1.18069 D63 0.08123 -0.00531 0.00000 -0.00212 -0.00189 0.07934 D64 -3.04907 0.00236 0.00000 -0.02907 -0.02908 -3.07815 D65 -2.39900 -0.00267 0.00000 0.01219 0.01168 -2.38732 D66 2.77704 -0.00611 0.00000 0.01722 0.01746 2.79451 D67 -0.35326 0.00157 0.00000 -0.00973 -0.00972 -0.36299 D68 -1.25629 -0.00773 0.00000 -0.03898 -0.03896 -1.29525 D69 0.00428 0.00639 0.00000 -0.01787 -0.01768 -0.01340 D70 3.13669 0.00012 0.00000 0.00416 0.00432 3.14101 Item Value Threshold Converged? Maximum Force 0.024577 0.000450 NO RMS Force 0.005968 0.000300 NO Maximum Displacement 0.219056 0.001800 NO RMS Displacement 0.052367 0.001200 NO Predicted change in Energy=-8.636275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600058 2.328406 0.807312 2 6 0 0.541682 3.120504 0.870307 3 6 0 1.580268 2.760546 1.874821 4 6 0 1.876521 1.270814 1.895527 5 6 0 0.795435 0.440096 1.276465 6 6 0 -0.475505 0.963918 1.065711 7 1 0 2.477072 3.389214 1.632963 8 1 0 0.533718 4.161314 0.511295 9 1 0 -1.550240 2.732238 0.428561 10 1 0 2.817524 1.082304 1.338719 11 1 0 1.939612 0.933316 2.964798 12 1 0 0.974813 -0.647578 1.270470 13 1 0 -1.335561 0.294390 0.912613 14 1 0 1.192968 3.079452 2.882898 15 6 0 3.064471 2.385244 -0.688037 16 6 0 1.590878 2.246645 -0.840230 17 6 0 1.343687 0.851562 -0.840423 18 6 0 2.659585 0.149673 -0.842208 19 8 0 3.679712 1.113069 -0.737316 20 1 0 1.020733 2.991808 -1.397723 21 1 0 0.455949 0.357498 -1.227358 22 8 0 3.000210 -1.020150 -0.898396 23 8 0 3.804511 3.336564 -0.502346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391028 0.000000 3 C 2.465795 1.489054 0.000000 4 C 2.904506 2.500845 1.519044 0.000000 5 C 2.394415 2.722856 2.521603 1.497357 0.000000 6 C 1.394314 2.392429 2.847584 2.512927 1.390717 7 H 3.357937 2.097518 1.121594 2.217480 3.413544 8 H 2.175460 1.101017 2.217346 3.474796 3.808076 9 H 1.099717 2.173022 3.448557 4.003802 3.387483 10 H 3.676280 3.090814 2.152837 1.109531 2.122534 11 H 3.612609 3.335400 2.157765 1.123042 2.098303 12 H 3.398709 3.813945 3.513848 2.209978 1.102383 13 H 2.165474 3.393045 3.938252 3.498141 2.166740 14 H 2.843777 2.115746 1.126020 2.171017 3.115262 15 C 3.958292 3.055079 2.985289 3.054175 3.576506 16 C 2.742496 2.188693 2.763278 2.918597 2.894261 17 C 2.945207 2.952610 3.327572 2.818707 2.225106 18 C 4.253595 4.030392 3.919672 3.060285 2.836930 19 O 4.709497 4.057275 3.734315 3.195035 3.581516 20 H 2.815891 2.321639 3.328078 3.813094 3.703143 21 H 3.023163 3.470123 4.081942 3.550294 2.528083 22 O 5.204248 5.130077 4.899044 3.783808 3.423941 23 O 4.704446 3.546394 3.306051 3.705977 4.539629 6 7 8 9 10 6 C 0.000000 7 H 3.862841 0.000000 8 H 3.398419 2.372952 0.000000 9 H 2.165172 4.254578 2.528237 0.000000 10 H 3.306446 2.350387 3.921825 4.756893 0.000000 11 H 3.072500 2.845010 4.291408 4.674150 1.853930 12 H 2.177675 4.322484 4.888390 4.302076 2.528385 13 H 1.100638 4.963165 4.313742 2.494694 4.248587 14 H 3.249839 1.818574 2.688780 3.697231 3.002044 15 C 4.198479 2.596158 3.316253 4.760541 2.422061 16 C 3.089974 2.864871 2.571024 3.422317 2.758292 17 C 2.637314 3.720466 3.665740 3.677237 2.640852 18 C 3.759247 4.080981 4.737567 5.099717 2.377223 19 O 4.531995 3.499343 4.555009 5.597622 2.248164 20 H 3.524140 3.385839 2.291130 3.164267 3.789826 21 H 2.548238 4.632243 4.183059 3.522251 3.561901 22 O 4.458120 5.111158 5.909178 6.045479 3.075447 23 O 5.138753 2.514838 3.522182 5.468560 3.073330 11 12 13 14 15 11 H 0.000000 12 H 2.510141 0.000000 13 H 3.917454 2.520554 0.000000 14 H 2.273782 4.066727 4.246416 0.000000 15 C 4.088595 4.171383 5.127771 4.090969 0.000000 16 C 4.040382 3.634711 3.930370 3.835828 1.487901 17 C 3.852468 2.615217 3.249915 4.341581 2.310087 18 C 3.952942 2.817352 4.365951 4.960945 2.277165 19 O 4.094619 3.800995 5.342796 4.812121 1.413995 20 H 4.910530 4.512925 4.262140 4.284980 2.246873 21 H 4.484082 2.741997 2.791589 4.984620 3.347687 22 O 4.457035 2.990823 4.879209 5.862682 3.412491 23 O 4.612432 5.198409 6.138182 4.283239 1.219487 16 17 18 19 20 16 C 0.000000 17 C 1.416813 0.000000 18 C 2.353600 1.491388 0.000000 19 O 2.378827 2.352877 1.407051 0.000000 20 H 1.091389 2.235069 3.327486 3.322043 0.000000 21 H 2.237590 1.087151 2.246674 3.347190 2.699554 22 O 3.558308 2.500147 1.219700 2.244614 4.501495 23 O 2.490433 3.513571 3.403327 2.239356 2.944482 21 22 23 21 H 0.000000 22 O 2.911940 0.000000 23 O 4.540192 4.448001 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 -2.436264 -0.108747 -0.812852 2 6 0 -1.799459 1.040053 -0.354926 3 6 0 -1.398311 1.085458 1.078357 4 6 0 -0.728731 -0.199322 1.534973 5 6 0 -1.011676 -1.367924 0.642566 6 6 0 -2.066222 -1.335699 -0.263518 7 1 0 -0.745952 1.991019 1.189538 8 1 0 -1.926939 2.005516 -0.868607 9 1 0 -3.111314 -0.075420 -1.680362 10 1 0 0.369558 -0.044048 1.561640 11 1 0 -1.143361 -0.481400 2.539830 12 1 0 -0.540963 -2.319379 0.939905 13 1 0 -2.468263 -2.270132 -0.683758 14 1 0 -2.334483 1.254504 1.680791 15 6 0 1.248388 1.241058 -0.293769 16 6 0 0.199875 0.582816 -1.119111 17 6 0 0.420579 -0.808268 -0.965703 18 6 0 1.676478 -0.992752 -0.182811 19 8 0 2.143333 0.272882 0.217201 20 1 0 -0.180785 1.069100 -2.018975 21 1 0 0.067804 -1.591063 -1.632546 22 8 0 2.326368 -1.963700 0.167294 23 8 0 1.453644 2.395976 0.039670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508391 0.8561245 0.6548798 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 469.7672633922 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.004761 0.005577 -0.008970 Ang= -1.33 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) = -0.420551700805E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.000388855 0.012202958 -0.003544999 2 6 -0.007695434 -0.002246049 0.006887757 3 6 -0.002987505 0.006620350 -0.004080547 4 6 -0.016127483 0.000172216 0.002183626 5 6 -0.002623059 0.003333818 0.000073122 6 6 0.006117277 -0.012722860 -0.001115048 7 1 0.006376369 -0.004790172 0.004746127 8 1 -0.000515317 -0.000161798 0.000709388 9 1 0.000104944 0.000112480 -0.000524250 10 1 0.010723777 -0.003744657 0.006877496 11 1 0.006941202 -0.000339970 0.000047405 12 1 -0.001047448 0.000646320 0.000314094 13 1 -0.000116122 -0.000056078 0.000849230 14 1 0.002005104 0.000316900 0.000197013 15 6 0.001163447 0.005106034 0.003067257 16 6 -0.002214301 -0.024765785 -0.011944495 17 6 0.004178700 0.012839337 -0.005155613 18 6 -0.006776072 0.003348024 0.004668305 19 8 -0.000119360 0.002628494 -0.002401785 20 1 -0.000526321 0.001634726 0.000564351 21 1 -0.002593823 -0.001514153 0.000251537 22 8 0.001557038 0.000867987 -0.000684618 23 8 0.003785532 0.000511879 -0.001985352 ------------------------------------------------------------------- Cartesian Forces: Max 0.024765785 RMS 0.005744951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012881636 RMS 0.002961415 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09266 0.00092 0.00720 0.01034 0.01219 Eigenvalues --- 0.01414 0.01552 0.01789 0.02127 0.02237 Eigenvalues --- 0.02363 0.02770 0.02960 0.03176 0.03498 Eigenvalues --- 0.04190 0.04245 0.05167 0.05776 0.06788 Eigenvalues --- 0.07138 0.07501 0.08282 0.08894 0.09265 Eigenvalues --- 0.09655 0.10071 0.10897 0.11072 0.11317 Eigenvalues --- 0.11654 0.12217 0.15314 0.17136 0.17574 Eigenvalues --- 0.18014 0.18122 0.20248 0.21880 0.23418 Eigenvalues --- 0.25977 0.27476 0.30320 0.32053 0.33844 Eigenvalues --- 0.34224 0.35354 0.35465 0.36517 0.36671 Eigenvalues --- 0.37136 0.42647 0.44315 0.47221 0.48600 Eigenvalues --- 0.56080 0.57996 0.63339 0.77257 0.82739 Eigenvalues --- 1.18348 1.20952 2.71445 Eigenvectors required to have negative eigenvalues: D50 R15 D59 D60 D27 1 0.23385 -0.22081 0.21553 -0.21383 -0.19960 D43 D42 D66 D52 D3 1 0.19548 0.19540 -0.19169 0.19031 -0.18149 RFO step: Lambda0=7.344613972D-04 Lambda=-7.14526752D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.04942404 RMS(Int)= 0.00169506 Iteration 2 RMS(Cart)= 0.00231571 RMS(Int)= 0.00078649 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00078649 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62866 -0.00389 0.00000 -0.00084 -0.00031 2.62836 R2 2.63487 0.01016 0.00000 0.02219 0.02254 2.65741 R3 2.07816 0.00013 0.00000 -0.00214 -0.00214 2.07602 R4 2.81390 0.00046 0.00000 -0.01646 -0.01617 2.79773 R5 2.08062 -0.00038 0.00000 -0.00209 -0.00209 2.07853 R6 2.87058 0.00087 0.00000 0.00786 0.00746 2.87804 R7 2.11951 0.00188 0.00000 -0.02199 -0.02213 2.09737 R8 2.12787 -0.00042 0.00000 0.00381 0.00381 2.13168 R9 2.82959 -0.00001 0.00000 0.00483 0.00425 2.83385 R10 2.09671 0.00677 0.00000 0.01104 0.01246 2.10917 R11 2.12224 0.00054 0.00000 0.00640 0.00640 2.12865 R12 2.62807 -0.00383 0.00000 0.00518 0.00499 2.63307 R13 2.08320 -0.00081 0.00000 0.00041 0.00041 2.08361 R14 2.07990 0.00001 0.00000 -0.00195 -0.00195 2.07796 R15 4.90603 0.00750 0.00000 0.15712 0.15574 5.06177 R16 4.49230 0.00506 0.00000 0.10898 0.11008 4.60238 R17 2.81173 0.00577 0.00000 -0.03493 -0.03524 2.77649 R18 2.67206 -0.00339 0.00000 -0.00545 -0.00496 2.66710 R19 2.30450 0.00239 0.00000 -0.00083 -0.00083 2.30366 R20 2.67739 -0.01288 0.00000 -0.04165 -0.04225 2.63514 R21 2.06243 0.00110 0.00000 -0.00004 -0.00004 2.06239 R22 2.81832 -0.00348 0.00000 -0.01609 -0.01620 2.80211 R23 2.05442 0.00272 0.00000 0.02787 0.02787 2.08229 R24 2.65894 0.00078 0.00000 0.00262 0.00295 2.66189 R25 2.30490 -0.00037 0.00000 -0.00057 -0.00057 2.30433 A1 2.06637 -0.00293 0.00000 -0.01284 -0.01276 2.05361 A2 2.11259 0.00119 0.00000 0.00724 0.00723 2.11982 A3 2.09482 0.00169 0.00000 0.00490 0.00481 2.09963 A4 2.05486 0.00265 0.00000 0.01567 0.01523 2.07009 A5 2.11483 -0.00087 0.00000 0.00230 0.00199 2.11682 A6 2.04152 -0.00109 0.00000 -0.00005 -0.00053 2.04099 A7 1.96307 0.00130 0.00000 -0.00209 -0.00338 1.95969 A8 1.85118 0.00272 0.00000 0.06074 0.06270 1.91388 A9 1.87085 -0.00149 0.00000 -0.00858 -0.00867 1.86219 A10 1.97871 -0.00341 0.00000 -0.00954 -0.01180 1.96691 A11 1.90988 -0.00007 0.00000 -0.01412 -0.01329 1.89660 A12 1.88528 0.00109 0.00000 -0.02605 -0.02660 1.85868 A13 1.97974 -0.00125 0.00000 0.00367 0.00348 1.98322 A14 1.90200 0.00048 0.00000 0.00240 0.00111 1.90312 A15 1.89511 0.00265 0.00000 -0.01682 -0.01752 1.87759 A16 1.88661 0.00127 0.00000 0.02720 0.02789 1.91451 A17 1.84157 -0.00070 0.00000 0.01518 0.01662 1.85819 A18 1.95963 -0.00262 0.00000 -0.03238 -0.03317 1.92646 A19 2.11006 0.00211 0.00000 -0.01369 -0.01525 2.09481 A20 2.01768 -0.00015 0.00000 0.00977 0.01005 2.02773 A21 2.11707 -0.00189 0.00000 -0.00754 -0.00714 2.10993 A22 2.06954 0.00025 0.00000 -0.00829 -0.00897 2.06056 A23 2.09407 0.00019 0.00000 0.00421 0.00458 2.09864 A24 2.10142 -0.00018 0.00000 0.00404 0.00433 2.10575 A25 1.72838 0.00493 0.00000 -0.06294 -0.06498 1.66340 A26 1.47403 0.01021 0.00000 0.02806 0.02789 1.50192 A27 2.06864 -0.00449 0.00000 -0.04651 -0.04772 2.02092 A28 1.26558 -0.00093 0.00000 -0.01231 -0.01217 1.25340 A29 1.92149 -0.00579 0.00000 -0.01282 -0.01256 1.90893 A30 2.33125 0.00681 0.00000 0.02470 0.02409 2.35534 A31 2.02987 -0.00089 0.00000 -0.01314 -0.01350 2.01637 A32 1.83851 0.00525 0.00000 0.01869 0.01852 1.85703 A33 2.10137 -0.00288 0.00000 -0.00754 -0.00844 2.09293 A34 2.19085 -0.00073 0.00000 0.01297 0.01300 2.20385 A35 1.88543 -0.00143 0.00000 0.00491 0.00538 1.89081 A36 2.20186 0.00070 0.00000 0.00117 0.00070 2.20256 A37 2.10155 0.00089 0.00000 -0.01159 -0.01154 2.09000 A38 1.44334 0.00860 0.00000 0.04491 0.04539 1.48873 A39 1.17540 -0.00098 0.00000 0.01727 0.01924 1.19464 A40 1.98230 -0.00441 0.00000 -0.05632 -0.05699 1.92531 A41 1.89376 0.00164 0.00000 -0.01342 -0.01388 1.87987 A42 2.34318 -0.00069 0.00000 0.01652 0.01600 2.35918 A43 2.04615 -0.00089 0.00000 -0.00294 -0.00202 2.04413 A44 1.87880 0.00016 0.00000 0.00424 0.00356 1.88236 A45 3.29385 -0.00184 0.00000 -0.02212 -0.02291 3.27094 A46 4.33848 -0.00256 0.00000 0.15054 0.14765 4.48613 D1 -0.59413 0.00119 0.00000 -0.01619 -0.01647 -0.61060 D2 2.95796 -0.00045 0.00000 -0.06495 -0.06521 2.89275 D3 2.69435 0.00139 0.00000 -0.01112 -0.01136 2.68300 D4 -0.03674 -0.00025 0.00000 -0.05988 -0.06009 -0.09684 D5 -0.08200 0.00097 0.00000 -0.01147 -0.01175 -0.09375 D6 -3.02085 -0.00040 0.00000 -0.01173 -0.01186 -3.03271 D7 2.91424 0.00073 0.00000 -0.01627 -0.01656 2.89768 D8 -0.02460 -0.00065 0.00000 -0.01652 -0.01668 -0.04128 D9 0.78999 -0.00177 0.00000 -0.01639 -0.01609 0.77390 D10 2.96230 -0.00333 0.00000 0.01281 0.01240 2.97470 D11 -1.30997 -0.00148 0.00000 0.00801 0.00783 -1.30214 D12 -2.74477 -0.00020 0.00000 0.03066 0.03093 -2.71384 D13 -0.57246 -0.00175 0.00000 0.05986 0.05942 -0.51304 D14 1.43846 0.00010 0.00000 0.05506 0.05485 1.49331 D15 -0.33618 0.00228 0.00000 0.07073 0.07059 -0.26559 D16 1.76631 0.00341 0.00000 0.10939 0.10947 1.87578 D17 -2.37737 0.00215 0.00000 0.06072 0.05944 -2.31793 D18 -2.43639 0.00024 0.00000 -0.00046 -0.00094 -2.43733 D19 -0.33391 0.00137 0.00000 0.03820 0.03794 -0.29597 D20 1.80560 0.00012 0.00000 -0.01047 -0.01209 1.79351 D21 1.74111 0.00118 0.00000 0.04920 0.04903 1.79013 D22 -2.43960 0.00231 0.00000 0.08786 0.08791 -2.35169 D23 -0.30009 0.00106 0.00000 0.03920 0.03788 -0.26221 D24 -1.14125 -0.00127 0.00000 0.03848 0.03654 -1.10471 D25 1.02132 0.00014 0.00000 0.07315 0.07065 1.09198 D26 3.14087 -0.00139 0.00000 0.03073 0.02903 -3.11329 D27 -0.29258 -0.00052 0.00000 -0.09411 -0.09410 -0.38668 D28 3.13942 -0.00043 0.00000 -0.05081 -0.05087 3.08855 D29 -2.40375 -0.00122 0.00000 -0.11857 -0.11801 -2.52176 D30 1.02825 -0.00112 0.00000 -0.07527 -0.07478 0.95347 D31 1.77970 0.00158 0.00000 -0.10283 -0.10282 1.67688 D32 -1.07149 0.00167 0.00000 -0.05953 -0.05959 -1.13108 D33 -0.97085 0.00037 0.00000 -0.00545 -0.00534 -0.97619 D34 1.01935 -0.00007 0.00000 -0.03969 -0.03920 0.98014 D35 3.05852 -0.00216 0.00000 -0.03229 -0.03188 3.02664 D36 0.89193 0.00038 0.00000 -0.02574 -0.02625 0.86569 D37 2.88213 -0.00005 0.00000 -0.05998 -0.06011 2.82202 D38 -1.36188 -0.00214 0.00000 -0.05259 -0.05279 -1.41467 D39 2.43904 0.00439 0.00000 -0.08599 -0.08764 2.35140 D40 -1.85395 0.00395 0.00000 -0.12022 -0.12151 -1.97545 D41 0.18523 0.00187 0.00000 -0.11283 -0.11419 0.07104 D42 0.53718 -0.00130 0.00000 0.06307 0.06279 0.59998 D43 -2.80804 0.00012 0.00000 0.06334 0.06293 -2.74511 D44 -2.91142 -0.00106 0.00000 0.02007 0.02026 -2.89115 D45 0.02655 0.00036 0.00000 0.02034 0.02040 0.04695 D46 0.60790 -0.00350 0.00000 -0.08324 -0.08233 0.52558 D47 -1.30991 -0.00201 0.00000 -0.07949 -0.07794 -1.38785 D48 3.03684 -0.00114 0.00000 -0.06477 -0.06463 2.97221 D49 -1.96311 0.00483 0.00000 0.04187 0.04292 -1.92020 D50 1.71495 0.00217 0.00000 -0.00155 -0.00043 1.71452 D51 0.10306 0.00324 0.00000 0.00125 0.00094 0.10400 D52 -2.50206 0.00057 0.00000 -0.04216 -0.04241 -2.54447 D53 -2.99983 -0.00101 0.00000 0.04483 0.04507 -2.95475 D54 0.67824 -0.00367 0.00000 0.00142 0.00173 0.67997 D55 1.59781 0.00295 0.00000 -0.01322 -0.01342 1.58440 D56 -0.05481 -0.00423 0.00000 -0.02066 -0.02060 -0.07540 D57 3.05550 -0.00058 0.00000 -0.05494 -0.05426 3.00125 D58 -0.10744 -0.00073 0.00000 0.01719 0.01774 -0.08970 D59 -2.79142 -0.00123 0.00000 0.03271 0.03295 -2.75847 D60 2.46172 0.00140 0.00000 0.05542 0.05623 2.51795 D61 -0.22226 0.00090 0.00000 0.07093 0.07144 -0.15082 D62 1.18069 0.00009 0.00000 0.01027 0.01062 1.19131 D63 0.07934 -0.00211 0.00000 -0.03271 -0.03287 0.04647 D64 -3.07815 0.00232 0.00000 -0.01919 -0.01903 -3.09719 D65 -2.38732 0.00055 0.00000 -0.00056 -0.00003 -2.38735 D66 2.79451 -0.00165 0.00000 -0.04354 -0.04352 2.75099 D67 -0.36299 0.00278 0.00000 -0.03002 -0.02968 -0.39267 D68 -1.29525 -0.00465 0.00000 -0.03582 -0.03589 -1.33114 D69 -0.01340 0.00418 0.00000 0.03264 0.03263 0.01923 D70 3.14101 0.00062 0.00000 0.02153 0.02145 -3.12073 Item Value Threshold Converged? Maximum Force 0.012882 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.250424 0.001800 NO RMS Displacement 0.050018 0.001200 NO Predicted change in Energy=-3.951417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582387 2.346760 0.798228 2 6 0 0.562233 3.131985 0.886407 3 6 0 1.596054 2.768808 1.881989 4 6 0 1.881740 1.272938 1.898388 5 6 0 0.839593 0.454226 1.196631 6 6 0 -0.444566 0.964703 1.018300 7 1 0 2.508550 3.377212 1.711594 8 1 0 0.577855 4.163719 0.505504 9 1 0 -1.532158 2.757214 0.428975 10 1 0 2.880233 1.087830 1.435263 11 1 0 1.880056 0.938052 2.973886 12 1 0 1.030925 -0.630059 1.137952 13 1 0 -1.298667 0.290660 0.859199 14 1 0 1.193794 3.070647 2.891715 15 6 0 3.012804 2.389863 -0.726770 16 6 0 1.558660 2.217108 -0.846453 17 6 0 1.321160 0.843474 -0.811453 18 6 0 2.628678 0.144266 -0.795866 19 8 0 3.638808 1.125350 -0.759822 20 1 0 0.964006 2.961824 -1.378314 21 1 0 0.429602 0.327058 -1.202127 22 8 0 2.986129 -1.021527 -0.805208 23 8 0 3.754881 3.338737 -0.539594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390866 0.000000 3 C 2.469467 1.480496 0.000000 4 C 2.904371 2.494245 1.522994 0.000000 5 C 2.400508 2.709900 2.529671 1.499608 0.000000 6 C 1.406239 2.393355 2.857426 2.506245 1.393360 7 H 3.383779 2.128197 1.109882 2.203577 3.405063 8 H 2.175589 1.099913 2.208443 3.463648 3.782394 9 H 1.098583 2.176274 3.449216 4.002118 3.393854 10 H 3.739045 3.138939 2.162029 1.116127 2.150026 11 H 3.575133 3.302661 2.150479 1.126431 2.115487 12 H 3.402888 3.799463 3.524948 2.218907 1.102600 13 H 2.178147 3.396589 3.945469 3.487087 2.170891 14 H 2.839281 2.103305 1.128036 2.166039 3.137582 15 C 3.905493 3.026282 2.992725 3.068922 3.488411 16 C 2.702936 2.198333 2.783912 2.920615 2.792670 17 C 2.911088 2.948895 3.322215 2.800345 2.101386 18 C 4.207499 4.003336 3.889143 3.015099 2.695727 19 O 4.662387 4.025167 3.721957 3.189851 3.480478 20 H 2.739885 2.306368 3.326607 3.798861 3.596368 21 H 3.017405 3.499596 4.102989 3.551983 2.436864 22 O 5.162429 5.097891 4.849740 3.713984 3.285244 23 O 4.646039 3.502746 3.293846 3.704043 4.453514 6 7 8 9 10 6 C 0.000000 7 H 3.875790 0.000000 8 H 3.397353 2.408492 0.000000 9 H 2.177902 4.284487 2.536980 0.000000 10 H 3.353104 2.335761 3.953036 4.823759 0.000000 11 H 3.037909 2.817425 4.265392 4.629160 1.841236 12 H 2.175927 4.309370 4.856498 4.306467 2.541550 13 H 1.099607 4.974765 4.318220 2.514657 4.293080 14 H 3.260200 1.793112 2.695958 3.687023 2.982766 15 C 4.126712 2.678572 3.254849 4.703974 2.527301 16 C 3.009773 2.965087 2.564968 3.386972 2.868458 17 C 2.545679 3.767691 3.648412 3.652737 2.745569 18 C 3.661849 4.093132 4.696322 5.063623 2.435472 19 O 4.456621 3.529344 4.494683 5.551136 2.322766 20 H 3.422912 3.479324 2.267693 3.088526 3.885871 21 H 2.470031 4.702684 4.202136 3.523443 3.679700 22 O 4.363480 5.090313 5.865538 6.018057 3.079011 23 O 5.069362 2.573455 3.444753 5.406392 3.119559 11 12 13 14 15 11 H 0.000000 12 H 2.559424 0.000000 13 H 3.872376 2.520402 0.000000 14 H 2.241800 4.098468 4.251095 0.000000 15 C 4.133488 4.065090 5.050815 4.106786 0.000000 16 C 4.041568 3.510374 3.845096 3.851695 1.469253 17 C 3.827545 2.460836 3.155974 4.323190 2.293502 18 C 3.924482 2.625270 4.264353 4.921467 2.279262 19 O 4.131448 3.672065 5.262756 4.805829 1.411371 20 H 4.886352 4.386080 4.154668 4.277591 2.224684 21 H 4.462758 2.598775 2.690223 4.987063 3.339770 22 O 4.398284 2.784230 4.780331 5.798758 3.412396 23 O 4.650032 5.097592 6.065125 4.290096 1.219047 16 17 18 19 20 16 C 0.000000 17 C 1.394454 0.000000 18 C 2.333275 1.482813 0.000000 19 O 2.350842 2.335297 1.408613 0.000000 20 H 1.091371 2.221778 3.324005 3.302988 0.000000 21 H 2.230149 1.101902 2.243746 3.336452 2.694183 22 O 3.539510 2.500078 1.219399 2.244356 4.503833 23 O 2.485076 3.496176 3.396859 2.227342 2.938452 21 22 23 21 H 0.000000 22 O 2.917543 0.000000 23 O 4.535046 4.435475 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 -2.416415 -0.136221 -0.804293 2 6 0 -1.817063 1.016793 -0.308467 3 6 0 -1.410870 1.048684 1.114860 4 6 0 -0.710787 -0.233826 1.544467 5 6 0 -0.895716 -1.370370 0.583794 6 6 0 -1.976641 -1.371201 -0.295439 7 1 0 -0.800662 1.955264 1.308760 8 1 0 -1.938155 1.986127 -0.813972 9 1 0 -3.101563 -0.102637 -1.662389 10 1 0 0.377948 -0.027301 1.677667 11 1 0 -1.169933 -0.561871 2.519361 12 1 0 -0.363488 -2.304768 0.827436 13 1 0 -2.346231 -2.311919 -0.728554 14 1 0 -2.356387 1.163741 1.719199 15 6 0 1.199010 1.263856 -0.333805 16 6 0 0.174682 0.564751 -1.121656 17 6 0 0.414087 -0.799088 -0.956946 18 6 0 1.660133 -0.962245 -0.169874 19 8 0 2.117810 0.323371 0.179285 20 1 0 -0.253846 1.043123 -2.004047 21 1 0 0.085946 -1.603852 -1.634343 22 8 0 2.323367 -1.911302 0.212677 23 8 0 1.376804 2.417593 0.017417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546166 0.8782262 0.6698772 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8030869486 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.001643 -0.001810 -0.011475 Ang= -1.34 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) = -0.424981612753E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -0.000983205 -0.009258323 0.002120818 2 6 -0.002107594 0.000564210 -0.003063271 3 6 -0.006267480 -0.002676463 0.005075511 4 6 -0.009694602 -0.000323344 0.003298054 5 6 0.004420544 0.001649851 0.002405102 6 6 -0.005708759 0.009396094 -0.000940131 7 1 0.009410030 0.000181629 -0.001583766 8 1 -0.001586161 0.001644916 0.001539282 9 1 0.000127007 -0.000145389 -0.000098582 10 1 0.004652807 -0.003105393 0.003928701 11 1 0.004696185 -0.001610410 -0.001714815 12 1 -0.001052163 -0.000963888 0.004326668 13 1 -0.000243653 0.000283502 0.000329154 14 1 0.001044183 0.000408333 0.000810547 15 6 0.011670164 0.004936246 0.007614096 16 6 -0.011660357 0.014116855 -0.011186575 17 6 -0.016649405 -0.020521922 -0.004608616 18 6 0.005463004 0.002266389 -0.001100460 19 8 0.005905380 -0.004915117 -0.000658875 20 1 -0.001091775 0.000920959 -0.002658425 21 1 0.004369132 0.002515486 -0.000693714 22 8 0.000881287 -0.000118438 -0.000067250 23 8 0.004405433 0.004754217 -0.003073456 ------------------------------------------------------------------- Cartesian Forces: Max 0.020521922 RMS 0.005659027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018214231 RMS 0.004620581 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09306 -0.00325 0.00769 0.01012 0.01222 Eigenvalues --- 0.01453 0.01543 0.01791 0.02152 0.02304 Eigenvalues --- 0.02379 0.02796 0.03021 0.03331 0.03510 Eigenvalues --- 0.04133 0.04533 0.05185 0.05740 0.06944 Eigenvalues --- 0.07126 0.07475 0.08307 0.08913 0.09268 Eigenvalues --- 0.09694 0.10080 0.10985 0.11064 0.11279 Eigenvalues --- 0.11607 0.12220 0.15310 0.17164 0.17521 Eigenvalues --- 0.18041 0.18134 0.20198 0.22203 0.23347 Eigenvalues --- 0.26058 0.27861 0.30338 0.32066 0.33870 Eigenvalues --- 0.34221 0.35441 0.35645 0.36488 0.36664 Eigenvalues --- 0.37133 0.42593 0.44137 0.47280 0.49078 Eigenvalues --- 0.56047 0.57706 0.63130 0.77134 0.82715 Eigenvalues --- 1.18346 1.20994 2.62787 Eigenvectors required to have negative eigenvalues: D50 D59 R15 D60 D27 1 0.23366 0.21770 -0.21478 -0.21189 -0.20291 D42 D43 D66 D52 D3 1 0.19685 0.19576 -0.19293 0.18756 -0.18341 RFO step: Lambda0=2.220902275D-05 Lambda=-8.06769552D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.04440660 RMS(Int)= 0.00292280 Iteration 2 RMS(Cart)= 0.00668461 RMS(Int)= 0.00125814 Iteration 3 RMS(Cart)= 0.00001881 RMS(Int)= 0.00125808 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00125808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62836 0.00179 0.00000 0.00038 0.00023 2.62858 R2 2.65741 -0.00853 0.00000 -0.01724 -0.01771 2.63969 R3 2.07602 -0.00013 0.00000 0.00074 0.00074 2.07676 R4 2.79773 0.00404 0.00000 0.01883 0.01896 2.81669 R5 2.07853 0.00099 0.00000 -0.00042 -0.00042 2.07811 R6 2.87804 0.00116 0.00000 -0.00234 -0.00175 2.87629 R7 2.09737 0.00826 0.00000 0.01283 0.01296 2.11033 R8 2.13168 0.00046 0.00000 0.00477 0.00477 2.13645 R9 2.83385 -0.00285 0.00000 -0.01006 -0.00984 2.82401 R10 2.10917 0.00831 0.00000 -0.02793 -0.02554 2.08363 R11 2.12865 -0.00117 0.00000 0.00210 0.00210 2.13074 R12 2.63307 0.00516 0.00000 0.00735 0.00705 2.64012 R13 2.08361 0.00054 0.00000 0.00100 0.00100 2.08461 R14 2.07796 -0.00003 0.00000 -0.00066 -0.00066 2.07730 R15 5.06177 0.00457 0.00000 0.10383 0.10306 5.16483 R16 4.60238 0.01016 0.00000 0.15716 0.15728 4.75965 R17 2.77649 0.01821 0.00000 0.11130 0.11096 2.88745 R18 2.66710 0.00505 0.00000 0.00131 0.00191 2.66901 R19 2.30366 0.00591 0.00000 0.00162 0.00162 2.30528 R20 2.63514 0.01806 0.00000 0.03982 0.03916 2.67429 R21 2.06239 0.00252 0.00000 -0.00312 -0.00312 2.05927 R22 2.80211 0.00672 0.00000 0.02371 0.02364 2.82575 R23 2.08229 -0.00447 0.00000 -0.02646 -0.02646 2.05583 R24 2.66189 0.00426 0.00000 -0.00002 -0.00028 2.66162 R25 2.30433 0.00037 0.00000 0.00080 0.00080 2.30513 A1 2.05361 0.00063 0.00000 0.00028 -0.00002 2.05359 A2 2.11982 -0.00028 0.00000 -0.00270 -0.00257 2.11725 A3 2.09963 -0.00028 0.00000 0.00196 0.00210 2.10173 A4 2.07009 -0.00197 0.00000 -0.01000 -0.00970 2.06040 A5 2.11682 0.00009 0.00000 0.01175 0.01135 2.12817 A6 2.04099 0.00135 0.00000 0.00930 0.00888 2.04987 A7 1.95969 0.00108 0.00000 -0.00266 -0.00293 1.95676 A8 1.91388 0.00409 0.00000 0.05414 0.05521 1.96910 A9 1.86219 -0.00205 0.00000 -0.00839 -0.00849 1.85370 A10 1.96691 -0.00373 0.00000 -0.00025 -0.00189 1.96502 A11 1.89660 0.00080 0.00000 -0.01571 -0.01541 1.88119 A12 1.85868 -0.00023 0.00000 -0.03042 -0.03130 1.82739 A13 1.98322 -0.00272 0.00000 -0.00524 -0.00644 1.97678 A14 1.90312 0.00163 0.00000 0.01973 0.01917 1.92229 A15 1.87759 0.00536 0.00000 -0.04992 -0.05326 1.82433 A16 1.91451 0.00354 0.00000 0.02701 0.02818 1.94269 A17 1.85819 -0.00867 0.00000 -0.06708 -0.06575 1.79244 A18 1.92646 0.00075 0.00000 0.07595 0.07422 2.00068 A19 2.09481 0.00150 0.00000 -0.00528 -0.00510 2.08971 A20 2.02773 -0.00180 0.00000 -0.00700 -0.00744 2.02028 A21 2.10993 -0.00034 0.00000 0.00220 0.00193 2.11186 A22 2.06056 0.00074 0.00000 -0.00732 -0.00783 2.05273 A23 2.09864 -0.00068 0.00000 0.00576 0.00594 2.10459 A24 2.10575 0.00002 0.00000 0.00233 0.00262 2.10837 A25 1.66340 0.01305 0.00000 -0.03190 -0.02732 1.63608 A26 1.50192 0.01203 0.00000 0.03186 0.03290 1.53482 A27 2.02092 -0.00755 0.00000 -0.03255 -0.03393 1.98698 A28 1.25340 -0.00162 0.00000 0.00404 0.00450 1.25790 A29 1.90893 -0.00267 0.00000 -0.01232 -0.01173 1.89720 A30 2.35534 0.00248 0.00000 -0.00685 -0.00765 2.34769 A31 2.01637 0.00057 0.00000 0.02064 0.02063 2.03700 A32 1.85703 -0.00144 0.00000 -0.01078 -0.01134 1.84569 A33 2.09293 0.00010 0.00000 0.03645 0.03557 2.12850 A34 2.20385 0.00134 0.00000 0.00833 0.00743 2.21128 A35 1.89081 -0.00331 0.00000 -0.01650 -0.01613 1.87468 A36 2.20256 0.00137 0.00000 0.00033 -0.00021 2.20235 A37 2.09000 0.00147 0.00000 0.00354 0.00339 2.09340 A38 1.48873 0.01150 0.00000 0.02661 0.02575 1.51447 A39 1.19464 -0.00077 0.00000 0.01606 0.01643 1.21107 A40 1.92531 -0.00575 0.00000 -0.06276 -0.06274 1.86257 A41 1.87987 0.00387 0.00000 0.03035 0.03049 1.91037 A42 2.35918 -0.00247 0.00000 -0.00983 -0.01081 2.34837 A43 2.04413 -0.00139 0.00000 -0.02060 -0.02056 2.02357 A44 1.88236 0.00330 0.00000 0.00639 0.00531 1.88767 A45 3.27094 -0.00295 0.00000 -0.05277 -0.05171 3.21922 A46 4.48613 -0.01779 0.00000 0.03629 0.03070 4.51683 D1 -0.61060 0.00034 0.00000 -0.01853 -0.01867 -0.62927 D2 2.89275 0.00174 0.00000 -0.05517 -0.05533 2.83742 D3 2.68300 -0.00021 0.00000 -0.01530 -0.01524 2.66776 D4 -0.09684 0.00119 0.00000 -0.05194 -0.05190 -0.14874 D5 -0.09375 0.00003 0.00000 -0.00542 -0.00525 -0.09900 D6 -3.03271 -0.00037 0.00000 -0.00990 -0.00956 -3.04227 D7 2.89768 0.00057 0.00000 -0.00903 -0.00907 2.88861 D8 -0.04128 0.00018 0.00000 -0.01351 -0.01338 -0.05467 D9 0.77390 0.00132 0.00000 0.00603 0.00608 0.77997 D10 2.97470 0.00037 0.00000 0.04529 0.04581 3.02051 D11 -1.30214 0.00104 0.00000 0.03206 0.03169 -1.27046 D12 -2.71384 -0.00023 0.00000 0.04183 0.04182 -2.67202 D13 -0.51304 -0.00118 0.00000 0.08109 0.08155 -0.43148 D14 1.49331 -0.00052 0.00000 0.06786 0.06743 1.56073 D15 -0.26559 -0.00168 0.00000 0.02924 0.02946 -0.23612 D16 1.87578 0.00222 0.00000 0.07513 0.07631 1.95209 D17 -2.31793 0.00713 0.00000 0.14833 0.14428 -2.17365 D18 -2.43733 -0.00507 0.00000 -0.04088 -0.04148 -2.47881 D19 -0.29597 -0.00117 0.00000 0.00502 0.00537 -0.29060 D20 1.79351 0.00374 0.00000 0.07821 0.07334 1.86685 D21 1.79013 -0.00305 0.00000 0.00721 0.00769 1.79782 D22 -2.35169 0.00084 0.00000 0.05311 0.05453 -2.29716 D23 -0.26221 0.00575 0.00000 0.12630 0.12250 -0.13971 D24 -1.10471 -0.00209 0.00000 0.01407 0.01117 -1.09354 D25 1.09198 -0.00028 0.00000 0.05230 0.05072 1.14269 D26 -3.11329 -0.00159 0.00000 0.01335 0.01165 -3.10164 D27 -0.38668 0.00101 0.00000 -0.05782 -0.05827 -0.44494 D28 3.08855 0.00312 0.00000 -0.02623 -0.02672 3.06183 D29 -2.52176 -0.00183 0.00000 -0.09985 -0.10039 -2.62215 D30 0.95347 0.00028 0.00000 -0.06825 -0.06885 0.88462 D31 1.67688 0.00038 0.00000 -0.16626 -0.16476 1.51212 D32 -1.13108 0.00249 0.00000 -0.13466 -0.13322 -1.26430 D33 -0.97619 -0.00335 0.00000 -0.03756 -0.03718 -1.01337 D34 0.98014 -0.00114 0.00000 -0.00652 -0.00680 0.97334 D35 3.02664 -0.00520 0.00000 -0.03546 -0.03482 2.99182 D36 0.86569 0.00021 0.00000 -0.03373 -0.03250 0.83319 D37 2.82202 0.00242 0.00000 -0.00268 -0.00211 2.81990 D38 -1.41467 -0.00164 0.00000 -0.03162 -0.03014 -1.44480 D39 2.35140 0.00732 0.00000 -0.19286 -0.19619 2.15521 D40 -1.97545 0.00953 0.00000 -0.16181 -0.16580 -2.14126 D41 0.07104 0.00547 0.00000 -0.19075 -0.19382 -0.12278 D42 0.59998 0.00120 0.00000 0.05015 0.05063 0.65061 D43 -2.74511 0.00152 0.00000 0.05506 0.05535 -2.68975 D44 -2.89115 -0.00127 0.00000 0.01519 0.01551 -2.87565 D45 0.04695 -0.00095 0.00000 0.02010 0.02023 0.06718 D46 0.52558 0.00386 0.00000 -0.02949 -0.02851 0.49707 D47 -1.38785 0.00170 0.00000 -0.02808 -0.02736 -1.41521 D48 2.97221 0.00040 0.00000 -0.05848 -0.05784 2.91437 D49 -1.92020 0.00669 0.00000 0.04708 0.04799 -1.87220 D50 1.71452 0.00631 0.00000 -0.01266 -0.01211 1.70241 D51 0.10400 0.00271 0.00000 0.02266 0.02243 0.12643 D52 -2.54447 0.00233 0.00000 -0.03708 -0.03768 -2.58214 D53 -2.95475 -0.00356 0.00000 -0.00216 -0.00198 -2.95673 D54 0.67997 -0.00394 0.00000 -0.06190 -0.06209 0.61788 D55 1.58440 0.00496 0.00000 0.01472 0.01561 1.60001 D56 -0.07540 -0.00486 0.00000 -0.00358 -0.00370 -0.07911 D57 3.00125 0.00020 0.00000 0.01478 0.01460 3.01585 D58 -0.08970 0.00032 0.00000 -0.03074 -0.02982 -0.11952 D59 -2.75847 0.00115 0.00000 -0.00307 -0.00250 -2.76097 D60 2.51795 0.00019 0.00000 0.04377 0.04402 2.56197 D61 -0.15082 0.00102 0.00000 0.07144 0.07134 -0.07948 D62 1.19131 -0.00035 0.00000 0.05167 0.05215 1.24346 D63 0.04647 -0.00307 0.00000 0.03121 0.03101 0.07748 D64 -3.09719 0.00260 0.00000 -0.01543 -0.01546 -3.11264 D65 -2.38735 -0.00103 0.00000 0.02556 0.02618 -2.36117 D66 2.75099 -0.00375 0.00000 0.00510 0.00504 2.75603 D67 -0.39267 0.00191 0.00000 -0.04154 -0.04143 -0.43409 D68 -1.33114 -0.00620 0.00000 -0.03788 -0.03736 -1.36850 D69 0.01923 0.00489 0.00000 -0.01499 -0.01487 0.00437 D70 -3.12073 0.00041 0.00000 0.02195 0.02195 -3.09877 Item Value Threshold Converged? Maximum Force 0.018214 0.000450 NO RMS Force 0.004621 0.000300 NO Maximum Displacement 0.295908 0.001800 NO RMS Displacement 0.047711 0.001200 NO Predicted change in Energy=-4.782393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591439 2.347661 0.841798 2 6 0 0.561639 3.124225 0.888685 3 6 0 1.612612 2.759353 1.880649 4 6 0 1.878408 1.260939 1.908848 5 6 0 0.834700 0.462910 1.196769 6 6 0 -0.458350 0.975022 1.064021 7 1 0 2.547379 3.358626 1.761525 8 1 0 0.599643 4.135684 0.458773 9 1 0 -1.547698 2.765419 0.497129 10 1 0 2.885359 1.046510 1.514107 11 1 0 1.723468 0.966451 2.986168 12 1 0 1.026810 -0.620916 1.123928 13 1 0 -1.320521 0.303258 0.946699 14 1 0 1.207836 3.057368 2.893322 15 6 0 3.049539 2.408094 -0.751283 16 6 0 1.542598 2.222156 -0.922321 17 6 0 1.318673 0.826051 -0.863435 18 6 0 2.656702 0.159206 -0.832008 19 8 0 3.667371 1.138129 -0.768468 20 1 0 0.924906 2.959740 -1.434100 21 1 0 0.457204 0.296251 -1.264314 22 8 0 3.034592 -1.000338 -0.806997 23 8 0 3.776554 3.369049 -0.561072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390985 0.000000 3 C 2.471142 1.490527 0.000000 4 C 2.901673 2.499290 1.522067 0.000000 5 C 2.390013 2.692968 2.519224 1.494401 0.000000 6 C 1.396865 2.385413 2.852999 2.501184 1.397089 7 H 3.423467 2.181732 1.116739 2.206698 3.411362 8 H 2.182295 1.099689 2.223089 3.464407 3.753552 9 H 1.098976 2.175169 3.449887 3.999326 3.386275 10 H 3.772680 3.179265 2.165194 1.102610 2.155573 11 H 3.444540 3.225721 2.109256 1.127540 2.060440 12 H 3.392753 3.781244 3.513119 2.209682 1.103128 13 H 2.173050 3.391718 3.938012 3.475059 2.175546 14 H 2.819543 2.107275 1.130559 2.155461 3.122296 15 C 3.974705 3.064635 3.019140 3.124710 3.533293 16 C 2.771638 2.248499 2.854842 3.008692 2.843696 17 C 2.978530 2.987411 3.369577 2.861465 2.147217 18 C 4.259270 4.017638 3.899922 3.054808 2.743696 19 O 4.710985 4.041819 3.724006 3.222343 3.513133 20 H 2.802438 2.356767 3.391262 3.869160 3.628191 21 H 3.121481 3.555805 4.158441 3.608241 2.495438 22 O 5.203433 5.099299 4.835363 3.718326 3.315976 23 O 4.700069 3.535168 3.319092 3.761329 4.493346 6 7 8 9 10 6 C 0.000000 7 H 3.899037 0.000000 8 H 3.387545 2.468735 0.000000 9 H 2.171075 4.326689 2.547581 0.000000 10 H 3.374622 2.349750 3.985125 4.862189 0.000000 11 H 2.907758 2.810886 4.206512 4.486884 1.877062 12 H 2.180896 4.307599 4.821840 4.299794 2.527202 13 H 1.099259 4.995985 4.314231 2.513157 4.308573 14 H 3.233989 1.779352 2.731243 3.663324 2.959707 15 C 4.201704 2.733108 3.232769 4.777112 2.648180 16 C 3.082968 3.082885 2.541293 3.443820 3.020154 17 C 2.625850 3.848905 3.635782 3.718650 2.855838 18 C 3.736848 4.120031 4.659397 5.122102 2.518700 19 O 4.517322 3.547655 4.461211 5.607740 2.414557 20 H 3.477515 3.606044 2.252024 3.143433 4.024394 21 H 2.592319 4.785674 4.210768 3.635808 3.765428 22 O 4.427573 5.082838 5.823218 6.072812 3.098286 23 O 5.129007 2.627820 3.423533 5.461851 3.239565 11 12 13 14 15 11 H 0.000000 12 H 2.544210 0.000000 13 H 3.723591 2.528926 0.000000 14 H 2.155559 4.085743 4.215098 0.000000 15 C 4.219637 4.096676 5.139154 4.134800 0.000000 16 C 4.109233 3.540654 3.920823 3.920303 1.527973 17 C 3.873372 2.475582 3.242721 4.370844 2.347624 18 C 4.012610 2.662861 4.359226 4.937271 2.284367 19 O 4.231492 3.694315 5.340213 4.810561 1.412382 20 H 4.914232 4.401703 4.215097 4.337760 2.298830 21 H 4.485443 2.620944 2.837065 5.047094 3.382792 22 O 4.469385 2.811338 4.872558 5.787432 3.408920 23 O 4.750847 5.130316 6.136173 4.316051 1.219904 16 17 18 19 20 16 C 0.000000 17 C 1.415175 0.000000 18 C 2.346305 1.495323 0.000000 19 O 2.390282 2.371243 1.408466 0.000000 20 H 1.089721 2.243510 3.347330 3.358935 0.000000 21 H 2.236995 1.087897 2.245765 3.355561 2.709565 22 O 3.553001 2.506643 1.219823 2.230456 4.530590 23 O 2.537011 3.549569 3.410362 2.243198 3.010251 21 22 23 21 H 0.000000 22 O 2.921166 0.000000 23 O 4.577633 4.438753 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 -2.451322 -0.067222 -0.794505 2 6 0 -1.790992 1.058164 -0.312520 3 6 0 -1.382275 1.070855 1.120818 4 6 0 -0.747006 -0.244952 1.547166 5 6 0 -0.958413 -1.348828 0.562282 6 6 0 -2.061925 -1.311738 -0.293723 7 1 0 -0.753989 1.955713 1.384237 8 1 0 -1.827701 2.023624 -0.837740 9 1 0 -3.146949 -0.001637 -1.642768 10 1 0 0.324802 -0.097666 1.759966 11 1 0 -1.359845 -0.581327 2.431829 12 1 0 -0.449129 -2.300052 0.791833 13 1 0 -2.484892 -2.238261 -0.707274 14 1 0 -2.332329 1.205337 1.718711 15 6 0 1.267560 1.251151 -0.314825 16 6 0 0.220009 0.559455 -1.185971 17 6 0 0.420913 -0.828854 -0.999008 18 6 0 1.659696 -0.995156 -0.178183 19 8 0 2.138913 0.271179 0.209791 20 1 0 -0.211881 1.042791 -2.061955 21 1 0 0.108584 -1.620100 -1.677169 22 8 0 2.285995 -1.954199 0.241286 23 8 0 1.459576 2.402310 0.040318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2425586 0.8561330 0.6590643 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 469.1987703768 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.002655 0.003646 0.013435 Ang= -1.62 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) = -0.405214405142E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.002405289 0.006325811 -0.001696727 2 6 0.004852333 0.000624688 0.000163832 3 6 -0.007509133 0.004154412 0.000500432 4 6 -0.022361165 0.004595835 0.004869955 5 6 -0.003862320 -0.003304906 -0.000615021 6 6 0.005195748 -0.006450765 -0.002113447 7 1 0.002812606 -0.001610878 -0.006072438 8 1 -0.002206153 0.001670062 0.003825687 9 1 0.000132875 0.000029708 -0.000534068 10 1 0.009910163 -0.005295736 0.002055218 11 1 0.012626301 -0.005407361 0.001189493 12 1 -0.001482666 -0.000498431 0.003030977 13 1 0.000081934 -0.000056406 -0.000474290 14 1 0.000056261 0.001163824 -0.000398625 15 6 -0.025801901 -0.003845669 -0.000108945 16 6 0.021171412 -0.015206353 0.002262319 17 6 0.014189489 0.017502060 -0.006329683 18 6 -0.003239483 0.004903861 0.006323850 19 8 -0.004448495 0.005506380 -0.000692420 20 1 0.002479430 0.000386919 -0.000392664 21 1 -0.002954764 -0.001210970 0.000465887 22 8 -0.000411900 -0.000947300 -0.001919500 23 8 -0.001635860 -0.003028785 -0.003339823 ------------------------------------------------------------------- Cartesian Forces: Max 0.025801901 RMS 0.006891711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024379601 RMS 0.003412072 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09289 -0.00891 0.00851 0.00997 0.01220 Eigenvalues --- 0.01432 0.01627 0.01791 0.02150 0.02291 Eigenvalues --- 0.02402 0.02742 0.03015 0.03345 0.03519 Eigenvalues --- 0.03877 0.04845 0.05221 0.05654 0.06955 Eigenvalues --- 0.07208 0.07463 0.08304 0.08928 0.09272 Eigenvalues --- 0.09726 0.10091 0.10997 0.11253 0.11355 Eigenvalues --- 0.11617 0.12323 0.15353 0.17406 0.17827 Eigenvalues --- 0.18103 0.18695 0.20166 0.22564 0.23286 Eigenvalues --- 0.25904 0.28662 0.30654 0.32027 0.33972 Eigenvalues --- 0.34220 0.35437 0.36010 0.36455 0.36658 Eigenvalues --- 0.37147 0.42551 0.43838 0.47304 0.50175 Eigenvalues --- 0.55968 0.57262 0.62954 0.77007 0.82705 Eigenvalues --- 1.18344 1.21110 2.50204 Eigenvectors required to have negative eigenvalues: D50 R15 D59 D60 D27 1 0.23523 -0.22617 0.21770 -0.21435 -0.19535 D52 D66 D42 R16 D43 1 0.19395 -0.19253 0.19098 -0.18983 0.18901 RFO step: Lambda0=2.280145538D-04 Lambda=-9.64479898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.06472328 RMS(Int)= 0.00281205 Iteration 2 RMS(Cart)= 0.00363164 RMS(Int)= 0.00102891 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00102888 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62858 -0.00188 0.00000 0.00266 0.00266 2.63124 R2 2.63969 0.00742 0.00000 0.01113 0.01129 2.65099 R3 2.07676 0.00006 0.00000 -0.00011 -0.00011 2.07665 R4 2.81669 -0.00554 0.00000 -0.01390 -0.01395 2.80274 R5 2.07811 -0.00004 0.00000 -0.00019 -0.00019 2.07792 R6 2.87629 0.00477 0.00000 0.00756 0.00833 2.88462 R7 2.11033 0.00170 0.00000 0.02247 0.02280 2.13313 R8 2.13645 -0.00007 0.00000 0.00349 0.00349 2.13994 R9 2.82401 0.00254 0.00000 0.01571 0.01563 2.83964 R10 2.08363 0.00757 0.00000 0.01410 0.01541 2.09904 R11 2.13074 0.00081 0.00000 0.00237 0.00237 2.13311 R12 2.64012 -0.00383 0.00000 -0.00329 -0.00313 2.63699 R13 2.08461 0.00003 0.00000 -0.00125 -0.00125 2.08336 R14 2.07730 0.00002 0.00000 -0.00027 -0.00027 2.07703 R15 5.16483 0.00108 0.00000 0.08488 0.08333 5.24816 R16 4.75965 0.00131 0.00000 0.10393 0.10525 4.86490 R17 2.88745 -0.02438 0.00000 -0.14396 -0.14472 2.74273 R18 2.66901 -0.00588 0.00000 -0.00036 -0.00014 2.66888 R19 2.30528 -0.00388 0.00000 0.00045 0.00045 2.30573 R20 2.67429 -0.01450 0.00000 -0.03502 -0.03655 2.63774 R21 2.05927 -0.00096 0.00000 0.00280 0.00280 2.06207 R22 2.82575 -0.00821 0.00000 -0.00651 -0.00671 2.81904 R23 2.05583 0.00276 0.00000 0.00545 0.00545 2.06128 R24 2.66162 -0.00488 0.00000 -0.00352 -0.00293 2.65869 R25 2.30513 0.00073 0.00000 0.00066 0.00066 2.30580 A1 2.05359 0.00072 0.00000 0.00236 0.00204 2.05563 A2 2.11725 -0.00056 0.00000 -0.00347 -0.00336 2.11389 A3 2.10173 -0.00009 0.00000 -0.00134 -0.00130 2.10043 A4 2.06040 -0.00050 0.00000 -0.00654 -0.00674 2.05366 A5 2.12817 0.00042 0.00000 0.00594 0.00616 2.13433 A6 2.04987 -0.00002 0.00000 0.00191 0.00190 2.05177 A7 1.95676 0.00271 0.00000 0.01226 0.01202 1.96878 A8 1.96910 -0.00444 0.00000 0.01454 0.01602 1.98512 A9 1.85370 0.00001 0.00000 0.00091 0.00076 1.85446 A10 1.96502 0.00082 0.00000 0.00731 0.00485 1.96987 A11 1.88119 -0.00108 0.00000 -0.01599 -0.01518 1.86601 A12 1.82739 0.00201 0.00000 -0.02404 -0.02407 1.80332 A13 1.97678 -0.00123 0.00000 -0.00757 -0.00846 1.96832 A14 1.92229 -0.00112 0.00000 0.01610 0.01669 1.93897 A15 1.82433 0.00518 0.00000 0.02451 0.02428 1.84861 A16 1.94269 0.00070 0.00000 0.00996 0.01009 1.95278 A17 1.79244 -0.00015 0.00000 -0.02875 -0.02771 1.76472 A18 2.00068 -0.00320 0.00000 -0.01723 -0.01840 1.98228 A19 2.08971 -0.00051 0.00000 -0.01061 -0.01091 2.07880 A20 2.02028 0.00038 0.00000 -0.00476 -0.00479 2.01550 A21 2.11186 0.00042 0.00000 0.00745 0.00747 2.11934 A22 2.05273 0.00039 0.00000 -0.00389 -0.00405 2.04869 A23 2.10459 -0.00003 0.00000 0.00186 0.00192 2.10651 A24 2.10837 -0.00025 0.00000 0.00193 0.00200 2.11036 A25 1.63608 0.00038 0.00000 -0.06295 -0.06539 1.57068 A26 1.53482 0.00382 0.00000 0.04071 0.04360 1.57843 A27 1.98698 -0.00100 0.00000 -0.10486 -0.10831 1.87867 A28 1.25790 -0.00097 0.00000 0.03272 0.03705 1.29494 A29 1.89720 0.00101 0.00000 0.03879 0.03980 1.93700 A30 2.34769 0.00093 0.00000 -0.04292 -0.04534 2.30236 A31 2.03700 -0.00181 0.00000 0.00529 0.00639 2.04339 A32 1.84569 0.00452 0.00000 0.01555 0.01481 1.86050 A33 2.12850 -0.00408 0.00000 -0.01086 -0.01093 2.11757 A34 2.21128 -0.00059 0.00000 0.00750 0.00786 2.21914 A35 1.87468 -0.00009 0.00000 -0.00566 -0.00572 1.86897 A36 2.20235 -0.00048 0.00000 0.00618 0.00599 2.20834 A37 2.09340 0.00066 0.00000 -0.00493 -0.00474 2.08866 A38 1.51447 0.00303 0.00000 0.03429 0.03464 1.54912 A39 1.21107 0.00185 0.00000 0.02758 0.02752 1.23859 A40 1.86257 -0.00273 0.00000 -0.06259 -0.06208 1.80049 A41 1.91037 -0.00339 0.00000 -0.01036 -0.01057 1.89980 A42 2.34837 0.00217 0.00000 0.00094 0.00005 2.34842 A43 2.02357 0.00136 0.00000 0.00912 0.01017 2.03374 A44 1.88767 -0.00202 0.00000 -0.03317 -0.03522 1.85246 A45 3.21922 -0.00557 0.00000 -0.09384 -0.09375 3.12547 A46 4.51683 0.00039 0.00000 0.06845 0.06595 4.58278 D1 -0.62927 0.00109 0.00000 -0.01876 -0.01912 -0.64839 D2 2.83742 0.00144 0.00000 -0.02365 -0.02404 2.81338 D3 2.66776 0.00063 0.00000 -0.00086 -0.00101 2.66675 D4 -0.14874 0.00098 0.00000 -0.00575 -0.00593 -0.15467 D5 -0.09900 0.00026 0.00000 0.01471 0.01465 -0.08434 D6 -3.04227 -0.00035 0.00000 0.01503 0.01516 -3.02711 D7 2.88861 0.00067 0.00000 -0.00324 -0.00351 2.88510 D8 -0.05467 0.00005 0.00000 -0.00291 -0.00300 -0.05766 D9 0.77997 -0.00170 0.00000 -0.01565 -0.01527 0.76470 D10 3.02051 -0.00203 0.00000 0.01734 0.01648 3.03699 D11 -1.27046 -0.00186 0.00000 -0.00353 -0.00386 -1.27432 D12 -2.67202 -0.00195 0.00000 -0.01012 -0.00968 -2.68171 D13 -0.43148 -0.00227 0.00000 0.02287 0.02207 -0.40942 D14 1.56073 -0.00211 0.00000 0.00200 0.00173 1.56246 D15 -0.23612 0.00033 0.00000 0.04771 0.04748 -0.18864 D16 1.95209 -0.00055 0.00000 0.06787 0.06771 2.01980 D17 -2.17365 -0.00184 0.00000 0.07112 0.07038 -2.10327 D18 -2.47881 0.00342 0.00000 0.01100 0.01016 -2.46865 D19 -0.29060 0.00254 0.00000 0.03115 0.03040 -0.26021 D20 1.86685 0.00125 0.00000 0.03440 0.03307 1.89992 D21 1.79782 0.00119 0.00000 0.04588 0.04570 1.84352 D22 -2.29716 0.00031 0.00000 0.06604 0.06593 -2.23123 D23 -0.13971 -0.00098 0.00000 0.06929 0.06860 -0.07110 D24 -1.09354 0.00030 0.00000 0.06169 0.06033 -1.03321 D25 1.14269 0.00094 0.00000 0.09744 0.09585 1.23854 D26 -3.10164 0.00126 0.00000 0.06764 0.06603 -3.03561 D27 -0.44494 0.00040 0.00000 -0.05803 -0.05783 -0.50278 D28 3.06183 -0.00053 0.00000 -0.03708 -0.03699 3.02484 D29 -2.62215 0.00229 0.00000 -0.08158 -0.08167 -2.70382 D30 0.88462 0.00135 0.00000 -0.06062 -0.06082 0.82380 D31 1.51212 0.00584 0.00000 -0.04859 -0.04825 1.46387 D32 -1.26430 0.00490 0.00000 -0.02764 -0.02740 -1.29170 D33 -1.01337 0.00300 0.00000 -0.03391 -0.03579 -1.04917 D34 0.97334 -0.00229 0.00000 -0.05096 -0.05230 0.92105 D35 2.99182 -0.00013 0.00000 -0.04028 -0.04170 2.95012 D36 0.83319 0.00342 0.00000 -0.03320 -0.03338 0.79980 D37 2.81990 -0.00187 0.00000 -0.05024 -0.04989 2.77002 D38 -1.44480 0.00029 0.00000 -0.03957 -0.03929 -1.48409 D39 2.15521 0.00582 0.00000 -0.14742 -0.14875 2.00646 D40 -2.14126 0.00053 0.00000 -0.16446 -0.16525 -2.30651 D41 -0.12278 0.00269 0.00000 -0.15379 -0.15465 -0.27743 D42 0.65061 -0.00170 0.00000 0.02335 0.02361 0.67421 D43 -2.68975 -0.00105 0.00000 0.02301 0.02309 -2.66667 D44 -2.87565 -0.00074 0.00000 -0.00158 -0.00143 -2.87708 D45 0.06718 -0.00009 0.00000 -0.00192 -0.00195 0.06523 D46 0.49707 -0.00073 0.00000 -0.07274 -0.07210 0.42497 D47 -1.41521 -0.00347 0.00000 -0.12151 -0.11845 -1.53365 D48 2.91437 -0.00129 0.00000 -0.15661 -0.15416 2.76021 D49 -1.87220 0.00015 0.00000 0.04501 0.04551 -1.82669 D50 1.70241 0.00032 0.00000 0.01682 0.01744 1.71985 D51 0.12643 0.00056 0.00000 -0.04742 -0.04867 0.07775 D52 -2.58214 0.00073 0.00000 -0.07561 -0.07674 -2.65889 D53 -2.95673 -0.00218 0.00000 -0.07451 -0.07337 -3.03010 D54 0.61788 -0.00201 0.00000 -0.10270 -0.10144 0.51645 D55 1.60001 0.00317 0.00000 0.08669 0.08484 1.68485 D56 -0.07911 -0.00136 0.00000 0.06152 0.06227 -0.01684 D57 3.01585 0.00092 0.00000 0.08104 0.08071 3.09656 D58 -0.11952 0.00051 0.00000 0.01699 0.01718 -0.10235 D59 -2.76097 0.00013 0.00000 0.02811 0.02830 -2.73267 D60 2.56197 -0.00071 0.00000 0.04108 0.04140 2.60337 D61 -0.07948 -0.00110 0.00000 0.05220 0.05252 -0.02696 D62 1.24346 0.00202 0.00000 0.06428 0.06388 1.30734 D63 0.07748 -0.00194 0.00000 0.01824 0.01888 0.09636 D64 -3.11264 0.00188 0.00000 0.00997 0.01045 -3.10220 D65 -2.36117 0.00201 0.00000 0.05780 0.05735 -2.30382 D66 2.75603 -0.00195 0.00000 0.01176 0.01235 2.76838 D67 -0.43409 0.00187 0.00000 0.00349 0.00392 -0.43017 D68 -1.36850 -0.00399 0.00000 -0.10911 -0.10711 -1.47560 D69 0.00437 0.00185 0.00000 -0.05281 -0.05167 -0.04730 D70 -3.09877 -0.00123 0.00000 -0.04613 -0.04477 3.13964 Item Value Threshold Converged? Maximum Force 0.024380 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.317669 0.001800 NO RMS Displacement 0.065227 0.001200 NO Predicted change in Energy=-5.576976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541774 2.366713 0.816367 2 6 0 0.625296 3.123605 0.878206 3 6 0 1.643233 2.738556 1.885809 4 6 0 1.872575 1.230717 1.948706 5 6 0 0.846581 0.453387 1.173386 6 6 0 -0.435570 0.983279 1.023235 7 1 0 2.604288 3.325529 1.808097 8 1 0 0.695787 4.131008 0.443159 9 1 0 -1.483461 2.803463 0.455686 10 1 0 2.907941 0.970673 1.641794 11 1 0 1.624601 0.923714 3.006265 12 1 0 1.033974 -0.630018 1.092424 13 1 0 -1.304933 0.326205 0.880009 14 1 0 1.227381 3.050800 2.891750 15 6 0 2.944254 2.423470 -0.796434 16 6 0 1.514648 2.205094 -0.919214 17 6 0 1.312927 0.826647 -0.832386 18 6 0 2.660561 0.187822 -0.798175 19 8 0 3.640060 1.195904 -0.736810 20 1 0 0.869051 2.935983 -1.408833 21 1 0 0.460912 0.269233 -1.223753 22 8 0 3.061201 -0.964145 -0.762307 23 8 0 3.608451 3.443207 -0.708558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392395 0.000000 3 C 2.460941 1.483146 0.000000 4 C 2.898579 2.506930 1.526477 0.000000 5 C 2.390776 2.695583 2.522737 1.502674 0.000000 6 C 1.402842 2.393213 2.854199 2.499050 1.395435 7 H 3.435195 2.195878 1.128806 2.223379 3.426601 8 H 2.187139 1.099588 2.217615 3.473210 3.752448 9 H 1.098916 2.174367 3.438849 3.995700 3.386303 10 H 3.811928 3.229343 2.187337 1.110766 2.176281 11 H 3.401630 3.219747 2.132938 1.128794 2.045965 12 H 3.396997 3.781878 3.513965 2.213325 1.102469 13 H 2.179480 3.398711 3.939893 3.472292 2.175145 14 H 2.811601 2.102895 1.132407 2.149025 3.137569 15 C 3.841450 2.944856 2.997727 3.179143 3.487357 16 C 2.695780 2.205748 2.858193 3.049997 2.809584 17 C 2.920634 2.945332 3.339623 2.865475 2.092826 18 C 4.196339 3.946059 3.839918 3.042023 2.692230 19 O 4.612037 3.925953 3.639399 3.215153 3.464637 20 H 2.695554 2.307632 3.390133 3.897186 3.582129 21 H 3.093039 3.548618 4.143044 3.603018 2.434939 22 O 5.154440 5.033350 4.767929 3.685083 3.265095 23 O 4.550671 3.393991 3.330069 3.869034 4.484269 6 7 8 9 10 6 C 0.000000 7 H 3.916999 0.000000 8 H 3.394798 2.480771 0.000000 9 H 2.175606 4.337195 2.551794 0.000000 10 H 3.400270 2.380170 4.039563 4.904120 0.000000 11 H 2.860115 2.857291 4.209388 4.438351 1.873754 12 H 2.183363 4.315603 4.816979 4.304848 2.525029 13 H 1.099115 5.013911 4.320907 2.519668 4.329431 14 H 3.245211 1.773598 2.728559 3.652978 2.951881 15 C 4.099824 2.777205 3.083485 4.617019 2.838467 16 C 3.011526 3.143392 2.497146 3.352172 3.166042 17 C 2.554428 3.858001 3.595369 3.658787 2.947266 18 C 3.679173 4.079342 4.577113 5.058327 2.574393 19 O 4.444517 3.476302 4.321563 5.500615 2.498896 20 H 3.380835 3.675790 2.210878 3.004715 4.162432 21 H 2.522399 4.809067 4.212726 3.608798 3.832927 22 O 4.382696 5.021658 5.745338 6.027631 3.089775 23 O 5.040284 2.712147 3.206733 5.262349 3.482570 11 12 13 14 15 11 H 0.000000 12 H 2.534899 0.000000 13 H 3.668808 2.535739 0.000000 14 H 2.166886 4.101634 4.228846 0.000000 15 C 4.295495 4.067032 5.026388 4.116296 0.000000 16 C 4.130788 3.509358 3.836334 3.914228 1.451392 17 C 3.852506 2.429934 3.167954 4.338590 2.283061 18 C 4.011050 2.624692 4.308201 4.885304 2.253577 19 O 4.259904 3.670392 5.274793 4.735832 1.412310 20 H 4.910518 4.358882 4.095845 4.317013 2.223549 21 H 4.435716 2.549849 2.747229 5.026127 3.315167 22 O 4.453085 2.767908 4.839972 5.730166 3.389805 23 O 4.907486 5.144184 6.031633 4.334246 1.220141 16 17 18 19 20 16 C 0.000000 17 C 1.395832 0.000000 18 C 2.323177 1.491772 0.000000 19 O 2.359897 2.358185 1.406917 0.000000 20 H 1.091202 2.231282 3.336885 3.340356 0.000000 21 H 2.225008 1.090784 2.241919 3.347061 2.704143 22 O 3.529946 2.503658 1.220175 2.236413 4.520455 23 O 2.441580 3.482980 3.391764 2.247703 2.872625 21 22 23 21 H 0.000000 22 O 2.914731 0.000000 23 O 4.499616 4.441523 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 -2.384409 -0.000543 -0.815927 2 6 0 -1.729403 1.078346 -0.227940 3 6 0 -1.369108 0.966641 1.206435 4 6 0 -0.776131 -0.393947 1.563240 5 6 0 -0.924512 -1.401134 0.457987 6 6 0 -2.003497 -1.291343 -0.420066 7 1 0 -0.748606 1.829127 1.587616 8 1 0 -1.735547 2.083312 -0.674145 9 1 0 -3.054093 0.141587 -1.675542 10 1 0 0.279431 -0.295495 1.894747 11 1 0 -1.457324 -0.831936 2.349572 12 1 0 -0.411773 -2.363369 0.621206 13 1 0 -2.410595 -2.176984 -0.927968 14 1 0 -2.337413 1.066013 1.785102 15 6 0 1.209546 1.252150 -0.295361 16 6 0 0.222400 0.605075 -1.139975 17 6 0 0.426413 -0.769675 -1.010408 18 6 0 1.652407 -0.954516 -0.180856 19 8 0 2.086232 0.303542 0.275764 20 1 0 -0.232354 1.127147 -1.983398 21 1 0 0.138974 -1.539182 -1.728075 22 8 0 2.288564 -1.922501 0.202724 23 8 0 1.378586 2.420642 0.012527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400019 0.8822676 0.6782448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5534844981 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 -0.023491 0.003973 -0.005940 Ang= -2.81 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) = -0.395231898935E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003410785 -0.006458678 -0.000403586 2 6 0.006441513 -0.000248762 -0.002506080 3 6 0.003891236 0.002953945 0.009631769 4 6 -0.021943764 0.002284243 -0.001096850 5 6 0.008451273 -0.001926303 -0.001552410 6 6 -0.004933189 0.008848196 -0.001224730 7 1 -0.003253844 -0.006220456 -0.007738375 8 1 -0.002903827 0.002894449 0.004551692 9 1 -0.000120646 -0.000162530 0.000254050 10 1 0.003176891 -0.002725114 0.001911882 11 1 0.012799521 -0.002255145 0.002297699 12 1 -0.002100227 -0.001717384 0.004215879 13 1 -0.000125140 0.000382087 -0.000250113 14 1 -0.000428693 0.001270766 -0.000801913 15 6 0.024631992 0.017268771 0.003961657 16 6 -0.026053786 0.006691628 -0.003102310 17 6 -0.002588223 -0.018458902 -0.003220862 18 6 0.002655970 -0.005012921 0.006479651 19 8 -0.002580953 0.002149440 -0.002303801 20 1 -0.000143673 -0.000429960 -0.004790014 21 1 -0.001811466 -0.000986715 -0.002038052 22 8 0.000083527 -0.000780111 -0.001714868 23 8 0.010266293 0.002639456 -0.000560316 ------------------------------------------------------------------- Cartesian Forces: Max 0.026053786 RMS 0.007130021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029700605 RMS 0.004411641 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09441 -0.00612 0.00843 0.00990 0.01195 Eigenvalues --- 0.01414 0.01607 0.01775 0.02149 0.02236 Eigenvalues --- 0.02399 0.02673 0.03027 0.03330 0.03551 Eigenvalues --- 0.03666 0.05055 0.05322 0.05561 0.06938 Eigenvalues --- 0.07289 0.07448 0.08302 0.08923 0.09251 Eigenvalues --- 0.09750 0.10096 0.10984 0.11211 0.11293 Eigenvalues --- 0.11572 0.12284 0.15277 0.17298 0.18033 Eigenvalues --- 0.18094 0.19716 0.20387 0.22641 0.23391 Eigenvalues --- 0.25898 0.29712 0.31063 0.32050 0.34212 Eigenvalues --- 0.34241 0.35445 0.36110 0.36429 0.36655 Eigenvalues --- 0.37175 0.42368 0.43668 0.47321 0.50966 Eigenvalues --- 0.56015 0.57249 0.63197 0.76947 0.82692 Eigenvalues --- 1.18340 1.21326 2.47632 Eigenvectors required to have negative eigenvalues: D50 D59 R15 D27 D60 1 0.23556 0.21920 -0.21103 -0.20450 -0.20295 D42 D43 D66 D1 D3 1 0.19267 0.19003 -0.18605 -0.18082 -0.17979 RFO step: Lambda0=1.731641263D-04 Lambda=-7.55925922D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.04915351 RMS(Int)= 0.00490528 Iteration 2 RMS(Cart)= 0.00956547 RMS(Int)= 0.00178543 Iteration 3 RMS(Cart)= 0.00006671 RMS(Int)= 0.00178490 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00178490 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00351 0.00000 0.00142 0.00118 2.63243 R2 2.65099 -0.00434 0.00000 -0.00257 -0.00297 2.64802 R3 2.07665 -0.00004 0.00000 -0.00001 -0.00001 2.07664 R4 2.80274 -0.00158 0.00000 0.00281 0.00293 2.80567 R5 2.07792 0.00066 0.00000 0.00098 0.00098 2.07890 R6 2.88462 0.00143 0.00000 -0.00822 -0.00727 2.87735 R7 2.13313 -0.00291 0.00000 -0.01440 -0.01379 2.11934 R8 2.13994 -0.00020 0.00000 -0.00458 -0.00458 2.13536 R9 2.83964 -0.00166 0.00000 -0.00565 -0.00545 2.83419 R10 2.09904 0.00359 0.00000 0.00399 0.00720 2.10625 R11 2.13311 -0.00005 0.00000 -0.00380 -0.00380 2.12931 R12 2.63699 0.00732 0.00000 -0.00156 -0.00169 2.63530 R13 2.08336 0.00102 0.00000 0.00048 0.00048 2.08384 R14 2.07703 -0.00010 0.00000 0.00052 0.00052 2.07754 R15 5.24816 0.00113 0.00000 -0.11872 -0.12028 5.12787 R16 4.86490 0.00652 0.00000 -0.15681 -0.15614 4.70876 R17 2.74273 0.02970 0.00000 0.04331 0.04229 2.78502 R18 2.66888 0.00172 0.00000 -0.00041 0.00063 2.66951 R19 2.30573 0.00775 0.00000 -0.00104 -0.00104 2.30469 R20 2.63774 0.01747 0.00000 0.01522 0.01335 2.65109 R21 2.06207 0.00195 0.00000 0.00046 0.00046 2.06253 R22 2.81904 0.00166 0.00000 0.00085 0.00075 2.81980 R23 2.06128 0.00265 0.00000 -0.00145 -0.00145 2.05983 R24 2.65869 0.00768 0.00000 -0.00079 -0.00062 2.65806 R25 2.30580 0.00071 0.00000 -0.00060 -0.00060 2.30520 A1 2.05563 -0.00017 0.00000 0.00206 0.00164 2.05727 A2 2.11389 0.00029 0.00000 0.00065 0.00084 2.11473 A3 2.10043 0.00006 0.00000 -0.00113 -0.00098 2.09945 A4 2.05366 -0.00109 0.00000 0.00431 0.00451 2.05817 A5 2.13433 0.00028 0.00000 -0.00865 -0.00885 2.12549 A6 2.05177 0.00024 0.00000 -0.00326 -0.00359 2.04818 A7 1.96878 0.00170 0.00000 -0.00421 -0.00448 1.96429 A8 1.98512 0.00079 0.00000 -0.04561 -0.04341 1.94171 A9 1.85446 -0.00185 0.00000 0.00071 0.00064 1.85509 A10 1.96987 -0.00252 0.00000 0.00383 0.00086 1.97073 A11 1.86601 0.00070 0.00000 0.01922 0.02000 1.88600 A12 1.80332 0.00116 0.00000 0.03455 0.03331 1.83662 A13 1.96832 0.00017 0.00000 0.00649 0.00482 1.97315 A14 1.93897 0.00184 0.00000 -0.02029 -0.02074 1.91823 A15 1.84861 0.00138 0.00000 0.06465 0.06205 1.91066 A16 1.95278 -0.00062 0.00000 -0.02231 -0.02052 1.93226 A17 1.76472 -0.00300 0.00000 0.02314 0.02691 1.79163 A18 1.98228 -0.00008 0.00000 -0.04433 -0.04749 1.93479 A19 2.07880 -0.00224 0.00000 0.01462 0.01483 2.09363 A20 2.01550 0.00122 0.00000 -0.00039 -0.00081 2.01469 A21 2.11934 0.00046 0.00000 -0.00263 -0.00296 2.11638 A22 2.04869 0.00201 0.00000 0.00277 0.00242 2.05110 A23 2.10651 -0.00124 0.00000 -0.00201 -0.00188 2.10463 A24 2.11036 -0.00060 0.00000 -0.00175 -0.00158 2.10878 A25 1.57068 0.01198 0.00000 0.05833 0.06278 1.63347 A26 1.57843 0.00773 0.00000 -0.04464 -0.04269 1.53574 A27 1.87867 -0.00571 0.00000 0.08904 0.08601 1.96469 A28 1.29494 0.00214 0.00000 -0.02644 -0.02399 1.27095 A29 1.93700 -0.00849 0.00000 -0.01795 -0.01655 1.92045 A30 2.30236 0.00966 0.00000 0.02827 0.02618 2.32853 A31 2.04339 -0.00110 0.00000 -0.01066 -0.01008 2.03331 A32 1.86050 -0.00168 0.00000 -0.00392 -0.00479 1.85572 A33 2.11757 0.00029 0.00000 -0.00934 -0.00989 2.10768 A34 2.21914 0.00095 0.00000 -0.00916 -0.00931 2.20983 A35 1.86897 -0.00002 0.00000 0.00491 0.00558 1.87454 A36 2.20834 0.00013 0.00000 -0.00315 -0.00354 2.20480 A37 2.08866 0.00004 0.00000 0.00106 0.00093 2.08959 A38 1.54912 0.00921 0.00000 -0.04027 -0.04045 1.50867 A39 1.23859 -0.00247 0.00000 -0.01681 -0.01630 1.22229 A40 1.80049 -0.00294 0.00000 0.07020 0.07060 1.87109 A41 1.89980 0.00165 0.00000 -0.00265 -0.00246 1.89734 A42 2.34842 -0.00220 0.00000 0.00087 -0.00046 2.34796 A43 2.03374 0.00077 0.00000 0.00294 0.00380 2.03755 A44 1.85246 0.00871 0.00000 0.01984 0.01766 1.87011 A45 3.12547 -0.00236 0.00000 0.07874 0.07948 3.20495 A46 4.58278 -0.01056 0.00000 -0.06973 -0.07803 4.50475 D1 -0.64839 0.00061 0.00000 0.01997 0.01971 -0.62868 D2 2.81338 0.00263 0.00000 0.04766 0.04738 2.86076 D3 2.66675 -0.00057 0.00000 0.00980 0.00974 2.67648 D4 -0.15467 0.00144 0.00000 0.03749 0.03740 -0.11727 D5 -0.08434 -0.00009 0.00000 -0.00620 -0.00618 -0.09052 D6 -3.02711 -0.00103 0.00000 -0.00050 -0.00030 -3.02741 D7 2.88510 0.00111 0.00000 0.00407 0.00390 2.88900 D8 -0.05766 0.00017 0.00000 0.00977 0.00977 -0.04789 D9 0.76470 0.00015 0.00000 0.01138 0.01162 0.77632 D10 3.03699 -0.00115 0.00000 -0.02911 -0.02902 3.00797 D11 -1.27432 -0.00047 0.00000 -0.01008 -0.01060 -1.28492 D12 -2.68171 -0.00175 0.00000 -0.01608 -0.01588 -2.69759 D13 -0.40942 -0.00305 0.00000 -0.05657 -0.05652 -0.46594 D14 1.56246 -0.00237 0.00000 -0.03754 -0.03810 1.52436 D15 -0.18864 -0.00033 0.00000 -0.05040 -0.05034 -0.23898 D16 2.01980 0.00046 0.00000 -0.09162 -0.09013 1.92967 D17 -2.10327 0.00237 0.00000 -0.11597 -0.12128 -2.22454 D18 -2.46865 -0.00069 0.00000 0.01472 0.01340 -2.45524 D19 -0.26021 0.00009 0.00000 -0.02650 -0.02639 -0.28659 D20 1.89992 0.00200 0.00000 -0.05085 -0.05754 1.84238 D21 1.84352 -0.00121 0.00000 -0.03991 -0.03956 1.80396 D22 -2.23123 -0.00043 0.00000 -0.08114 -0.07935 -2.31058 D23 -0.07110 0.00148 0.00000 -0.10548 -0.11050 -0.18160 D24 -1.03321 -0.00166 0.00000 -0.03464 -0.03817 -1.07137 D25 1.23854 -0.00085 0.00000 -0.07919 -0.08174 1.15680 D26 -3.03561 -0.00051 0.00000 -0.03485 -0.03756 -3.07318 D27 -0.50278 0.00142 0.00000 0.06550 0.06548 -0.43730 D28 3.02484 0.00276 0.00000 0.03556 0.03553 3.06037 D29 -2.70382 -0.00069 0.00000 0.10582 0.10556 -2.59826 D30 0.82380 0.00065 0.00000 0.07587 0.07562 0.89942 D31 1.46387 0.00146 0.00000 0.15492 0.15535 1.61922 D32 -1.29170 0.00280 0.00000 0.12498 0.12541 -1.16629 D33 -1.04917 -0.00482 0.00000 0.02715 0.02659 -1.02258 D34 0.92105 -0.00358 0.00000 0.02856 0.02782 0.94887 D35 2.95012 -0.00502 0.00000 0.03735 0.03762 2.98775 D36 0.79980 -0.00255 0.00000 0.02360 0.02517 0.82497 D37 2.77002 -0.00131 0.00000 0.02500 0.02640 2.79642 D38 -1.48409 -0.00276 0.00000 0.03379 0.03620 -1.44789 D39 2.00646 0.00617 0.00000 0.20482 0.19918 2.20564 D40 -2.30651 0.00740 0.00000 0.20622 0.20042 -2.10609 D41 -0.27743 0.00596 0.00000 0.21501 0.21022 -0.06722 D42 0.67421 -0.00074 0.00000 -0.03756 -0.03726 0.63695 D43 -2.66667 0.00012 0.00000 -0.04331 -0.04318 -2.70985 D44 -2.87708 -0.00205 0.00000 -0.00495 -0.00473 -2.88181 D45 0.06523 -0.00118 0.00000 -0.01070 -0.01065 0.05457 D46 0.42497 -0.00175 0.00000 0.05525 0.05666 0.48163 D47 -1.53365 0.00534 0.00000 0.07743 0.07983 -1.45382 D48 2.76021 0.00507 0.00000 0.10962 0.11151 2.87172 D49 -1.82669 0.00546 0.00000 -0.04877 -0.04758 -1.87427 D50 1.71985 0.00625 0.00000 0.00300 0.00406 1.72391 D51 0.07775 0.00125 0.00000 0.02665 0.02589 0.10364 D52 -2.65889 0.00204 0.00000 0.07842 0.07753 -2.58136 D53 -3.03010 -0.00165 0.00000 0.04022 0.04070 -2.98940 D54 0.51645 -0.00087 0.00000 0.09199 0.09234 0.60879 D55 1.68485 -0.00018 0.00000 -0.05845 -0.05859 1.62626 D56 -0.01684 -0.00334 0.00000 -0.03935 -0.03906 -0.05590 D57 3.09656 -0.00065 0.00000 -0.04982 -0.05027 3.04629 D58 -0.10235 0.00090 0.00000 -0.00405 -0.00354 -0.10588 D59 -2.73267 0.00059 0.00000 -0.01048 -0.01032 -2.74299 D60 2.60337 -0.00020 0.00000 -0.05972 -0.05922 2.54415 D61 -0.02696 -0.00051 0.00000 -0.06615 -0.06600 -0.09296 D62 1.30734 -0.00236 0.00000 -0.05269 -0.05278 1.25456 D63 0.09636 -0.00291 0.00000 -0.02013 -0.02029 0.07606 D64 -3.10220 0.00225 0.00000 0.00682 0.00679 -3.09541 D65 -2.30382 -0.00205 0.00000 -0.04837 -0.04821 -2.35203 D66 2.76838 -0.00260 0.00000 -0.01581 -0.01572 2.75265 D67 -0.43017 0.00256 0.00000 0.01114 0.01136 -0.41882 D68 -1.47560 -0.00510 0.00000 0.08707 0.08794 -1.38767 D69 -0.04730 0.00368 0.00000 0.03604 0.03642 -0.01088 D70 3.13964 -0.00032 0.00000 0.01461 0.01492 -3.12862 Item Value Threshold Converged? Maximum Force 0.029701 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.277492 0.001800 NO RMS Displacement 0.050934 0.001200 NO Predicted change in Energy=-4.752640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573174 2.358983 0.814672 2 6 0 0.586273 3.128437 0.878907 3 6 0 1.614279 2.754352 1.882696 4 6 0 1.870954 1.254086 1.924221 5 6 0 0.825404 0.459120 1.200187 6 6 0 -0.457844 0.980500 1.038377 7 1 0 2.552114 3.354223 1.747054 8 1 0 0.628499 4.148064 0.468038 9 1 0 -1.518155 2.783930 0.448567 10 1 0 2.885545 1.031333 1.520157 11 1 0 1.771443 0.885175 2.984240 12 1 0 1.014613 -0.625393 1.136749 13 1 0 -1.321752 0.316104 0.893825 14 1 0 1.204342 3.067577 2.888036 15 6 0 2.997202 2.409767 -0.757596 16 6 0 1.542203 2.213762 -0.886276 17 6 0 1.323747 0.829390 -0.823730 18 6 0 2.660693 0.166941 -0.806037 19 8 0 3.655656 1.159966 -0.756679 20 1 0 0.923936 2.947493 -1.406502 21 1 0 0.460221 0.293512 -1.217805 22 8 0 3.041071 -0.992073 -0.798644 23 8 0 3.700715 3.395596 -0.614037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393020 0.000000 3 C 2.466160 1.484698 0.000000 4 C 2.902699 2.501255 1.522630 0.000000 5 C 2.390424 2.699196 2.521157 1.499790 0.000000 6 C 1.401271 2.393584 2.855367 2.506565 1.394541 7 H 3.409878 2.160831 1.121508 2.214937 3.414999 8 H 2.182884 1.100108 2.217083 3.469766 3.766049 9 H 1.098909 2.175429 3.445249 4.000504 3.385549 10 H 3.771353 3.177372 2.171714 1.114577 2.161941 11 H 3.518006 3.296859 2.175297 1.126782 2.063821 12 H 3.395777 3.786977 3.512650 2.210401 1.102720 13 H 2.177152 3.398529 3.942486 3.483518 2.173613 14 H 2.821438 2.102930 1.129986 2.159180 3.129932 15 C 3.901563 3.001201 3.000393 3.129884 3.514918 16 C 2.718296 2.205970 2.822169 2.987967 2.818847 17 C 2.936380 2.954396 3.333861 2.833908 2.117000 18 C 4.229615 3.989074 3.875431 3.043005 2.734701 19 O 4.667954 3.996390 3.698052 3.221995 3.511530 20 H 2.742498 2.317294 3.366408 3.854632 3.605071 21 H 3.076531 3.528299 4.123190 3.575640 2.451015 22 O 5.186052 5.081222 4.822968 3.718656 3.318203 23 O 4.624057 3.464102 3.316336 3.791681 4.492407 6 7 8 9 10 6 C 0.000000 7 H 3.898286 0.000000 8 H 3.396894 2.442614 0.000000 9 H 2.173590 4.310266 2.543494 0.000000 10 H 3.378305 2.357642 3.989389 4.859266 0.000000 11 H 2.960606 2.869891 4.275984 4.566876 1.845569 12 H 2.180986 4.309725 4.835509 4.302556 2.528266 13 H 1.099388 4.996500 4.320728 2.515352 4.313374 14 H 3.246535 1.788993 2.712092 3.666531 2.973857 15 C 4.147971 2.713554 3.183490 4.688632 2.664715 16 C 3.037336 3.042203 2.531905 3.387135 2.998937 17 C 2.581539 3.806915 3.628448 3.676326 2.823791 18 C 3.713356 4.085197 4.647841 5.087773 2.491768 19 O 4.491695 3.507314 4.426324 5.555016 2.406990 20 H 3.428675 3.572298 2.245563 3.071130 4.010600 21 H 2.530841 4.747038 4.210458 3.590676 3.731355 22 O 4.416798 5.060628 5.817732 6.049816 3.081428 23 O 5.084956 2.625975 3.342994 5.360957 3.287708 11 12 13 14 15 11 H 0.000000 12 H 2.503564 0.000000 13 H 3.776445 2.530619 0.000000 14 H 2.256930 4.091580 4.234222 0.000000 15 C 4.222346 4.090403 5.075823 4.115543 0.000000 16 C 4.098608 3.525873 3.869381 3.884403 1.473770 17 C 3.834603 2.460779 3.195642 4.336006 2.302697 18 C 3.958892 2.666794 4.332626 4.917400 2.268448 19 O 4.197648 3.707787 5.311390 4.788724 1.412645 20 H 4.924433 4.386554 4.154375 4.305358 2.238004 21 H 4.441459 2.587598 2.763137 5.010698 3.335656 22 O 4.409789 2.826081 4.859014 5.783247 3.402371 23 O 4.792902 5.142835 6.081291 4.313235 1.219590 16 17 18 19 20 16 C 0.000000 17 C 1.402897 0.000000 18 C 2.333867 1.492171 0.000000 19 O 2.365157 2.356178 1.406587 0.000000 20 H 1.091444 2.232898 3.332920 3.328636 0.000000 21 H 2.228892 1.090018 2.242242 3.342781 2.700788 22 O 3.540009 2.503509 1.219859 2.238470 4.513528 23 O 2.475888 3.504192 3.397459 2.240629 2.922208 21 22 23 21 H 0.000000 22 O 2.913625 0.000000 23 O 4.526397 4.440817 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 -2.417624 -0.052234 -0.809266 2 6 0 -1.769900 1.060467 -0.277424 3 6 0 -1.383736 1.021162 1.155636 4 6 0 -0.750555 -0.305189 1.553477 5 6 0 -0.947399 -1.381149 0.527351 6 6 0 -2.030255 -1.317836 -0.349096 7 1 0 -0.752552 1.906357 1.430986 8 1 0 -1.824422 2.047910 -0.759316 9 1 0 -3.095167 0.041329 -1.669372 10 1 0 0.333294 -0.158974 1.768361 11 1 0 -1.285331 -0.721713 2.453566 12 1 0 -0.436746 -2.335543 0.737964 13 1 0 -2.433597 -2.229324 -0.812950 14 1 0 -2.340020 1.143591 1.745042 15 6 0 1.224980 1.252661 -0.308388 16 6 0 0.205526 0.582004 -1.134784 17 6 0 0.417725 -0.796231 -0.981289 18 6 0 1.662705 -0.969281 -0.177141 19 8 0 2.121165 0.298804 0.223189 20 1 0 -0.225036 1.081460 -2.004503 21 1 0 0.109510 -1.578229 -1.675278 22 8 0 2.308694 -1.931706 0.202980 23 8 0 1.405299 2.412513 0.022714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2472319 0.8698728 0.6672147 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 470.7405945983 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013633 -0.003999 0.000380 Ang= 1.63 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) = -0.437416926954E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.001075978 -0.002648794 -0.000552222 2 6 0.002012912 -0.001426425 -0.002100074 3 6 -0.001603102 0.001483652 0.007186540 4 6 -0.014192467 -0.001834232 -0.000451076 5 6 0.005307582 -0.001484976 -0.001888737 6 6 -0.001583569 0.004925644 -0.002143852 7 1 0.001897707 -0.004222964 -0.003557642 8 1 -0.002110991 0.001658152 0.003269395 9 1 -0.000057426 0.000004179 0.000110300 10 1 0.003820452 -0.002484798 0.002053585 11 1 0.008170746 0.002826394 0.001454468 12 1 -0.001929880 -0.001118185 0.003498610 13 1 -0.000112785 0.000300307 0.000200407 14 1 0.000830423 0.000441353 0.000136772 15 6 0.007901671 0.007656705 0.004182304 16 6 -0.010387173 0.001661654 -0.004486916 17 6 0.000068806 -0.007397313 -0.003087624 18 6 -0.000695668 -0.000282247 0.004047004 19 8 -0.000514271 0.001487549 -0.000844075 20 1 0.000101952 0.000024559 -0.002687015 21 1 -0.001945361 -0.000982484 -0.001563084 22 8 0.000438199 -0.000311536 -0.000978462 23 8 0.005658221 0.001723804 -0.001798604 ------------------------------------------------------------------- Cartesian Forces: Max 0.014192467 RMS 0.003662251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012784243 RMS 0.002514141 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09359 0.00101 0.00326 0.00993 0.01163 Eigenvalues --- 0.01334 0.01521 0.01804 0.02153 0.02354 Eigenvalues --- 0.02394 0.02903 0.03057 0.03347 0.03515 Eigenvalues --- 0.04220 0.04838 0.05535 0.05810 0.07043 Eigenvalues --- 0.07329 0.07501 0.08344 0.08867 0.09208 Eigenvalues --- 0.09746 0.10122 0.10987 0.11151 0.11269 Eigenvalues --- 0.11586 0.12288 0.15350 0.17452 0.18050 Eigenvalues --- 0.18113 0.20002 0.20667 0.22600 0.23421 Eigenvalues --- 0.26250 0.29851 0.31282 0.32181 0.34224 Eigenvalues --- 0.34430 0.35459 0.36082 0.36492 0.36666 Eigenvalues --- 0.37253 0.42637 0.44094 0.47331 0.51345 Eigenvalues --- 0.56137 0.57522 0.63504 0.77135 0.82823 Eigenvalues --- 1.18346 1.21426 2.59130 Eigenvectors required to have negative eigenvalues: D50 D59 R15 D60 D27 1 0.23996 0.21602 -0.21174 -0.20360 -0.19722 D43 D42 D66 D3 D1 1 0.18936 0.18659 -0.18613 -0.17896 -0.17740 RFO step: Lambda0=4.370263234D-05 Lambda=-4.45491229D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05079393 RMS(Int)= 0.00228727 Iteration 2 RMS(Cart)= 0.00435470 RMS(Int)= 0.00093835 Iteration 3 RMS(Cart)= 0.00001337 RMS(Int)= 0.00093833 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00093833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00016 0.00000 -0.00737 -0.00662 2.62581 R2 2.64802 -0.00244 0.00000 -0.01693 -0.01658 2.63144 R3 2.07664 0.00001 0.00000 0.00087 0.00087 2.07750 R4 2.80567 0.00002 0.00000 0.02135 0.02180 2.82748 R5 2.07890 0.00023 0.00000 -0.00053 -0.00053 2.07837 R6 2.87735 -0.00025 0.00000 -0.01526 -0.01516 2.86219 R7 2.11934 0.00075 0.00000 -0.00650 -0.00637 2.11297 R8 2.13536 -0.00006 0.00000 -0.00366 -0.00366 2.13170 R9 2.83419 -0.00060 0.00000 -0.01910 -0.01987 2.81432 R10 2.10625 0.00342 0.00000 -0.01897 -0.02002 2.08623 R11 2.12931 -0.00028 0.00000 -0.00252 -0.00252 2.12679 R12 2.63530 0.00376 0.00000 -0.00151 -0.00192 2.63338 R13 2.08384 0.00057 0.00000 0.00032 0.00032 2.08415 R14 2.07754 -0.00012 0.00000 0.00268 0.00268 2.08022 R15 5.12787 0.00168 0.00000 -0.14286 -0.14264 4.98523 R16 4.70876 0.00468 0.00000 -0.10708 -0.10694 4.60182 R17 2.78502 0.01278 0.00000 0.01800 0.01801 2.80303 R18 2.66951 0.00025 0.00000 0.00884 0.00794 2.67745 R19 2.30469 0.00445 0.00000 0.00163 0.00163 2.30632 R20 2.65109 0.00746 0.00000 0.02897 0.02931 2.68040 R21 2.06253 0.00124 0.00000 0.00136 0.00136 2.06389 R22 2.81980 0.00001 0.00000 -0.00440 -0.00421 2.81558 R23 2.05983 0.00259 0.00000 0.02257 0.02257 2.08241 R24 2.65806 0.00349 0.00000 0.01591 0.01587 2.67394 R25 2.30520 0.00043 0.00000 -0.00023 -0.00023 2.30497 A1 2.05727 -0.00062 0.00000 -0.00656 -0.00692 2.05036 A2 2.11473 0.00033 0.00000 0.00091 0.00098 2.11570 A3 2.09945 0.00042 0.00000 0.00221 0.00227 2.10172 A4 2.05817 0.00006 0.00000 0.00806 0.00751 2.06568 A5 2.12549 -0.00022 0.00000 -0.00763 -0.00790 2.11759 A6 2.04818 -0.00016 0.00000 -0.01513 -0.01533 2.03285 A7 1.96429 0.00106 0.00000 -0.00266 -0.00380 1.96049 A8 1.94171 0.00049 0.00000 -0.02608 -0.02662 1.91508 A9 1.85509 -0.00031 0.00000 0.01860 0.01880 1.87389 A10 1.97073 -0.00180 0.00000 -0.01849 -0.01869 1.95204 A11 1.88600 -0.00018 0.00000 0.01648 0.01634 1.90234 A12 1.83662 0.00079 0.00000 0.01790 0.01863 1.85526 A13 1.97315 -0.00006 0.00000 0.01513 0.01521 1.98836 A14 1.91823 0.00132 0.00000 -0.00503 -0.00491 1.91332 A15 1.91066 -0.00156 0.00000 -0.04015 -0.04000 1.87066 A16 1.93226 -0.00028 0.00000 -0.03393 -0.03458 1.89769 A17 1.79163 0.00019 0.00000 0.08496 0.08277 1.87441 A18 1.93479 0.00027 0.00000 -0.01749 -0.01635 1.91843 A19 2.09363 -0.00129 0.00000 0.01596 0.01328 2.10691 A20 2.01469 0.00107 0.00000 0.00819 0.00931 2.02400 A21 2.11638 -0.00015 0.00000 -0.01289 -0.01195 2.10442 A22 2.05110 0.00178 0.00000 0.03000 0.02853 2.07963 A23 2.10463 -0.00092 0.00000 -0.01195 -0.01123 2.09340 A24 2.10878 -0.00062 0.00000 -0.01522 -0.01458 2.09420 A25 1.63347 0.00672 0.00000 0.05667 0.05359 1.68706 A26 1.53574 0.00743 0.00000 -0.00410 -0.00381 1.53193 A27 1.96469 -0.00503 0.00000 -0.07536 -0.07523 1.88945 A28 1.27095 0.00079 0.00000 0.05518 0.05671 1.32766 A29 1.92045 -0.00423 0.00000 0.01678 0.01548 1.93593 A30 2.32853 0.00534 0.00000 -0.02214 -0.02238 2.30615 A31 2.03331 -0.00099 0.00000 0.00562 0.00711 2.04042 A32 1.85572 -0.00007 0.00000 -0.01596 -0.01648 1.83924 A33 2.10768 -0.00061 0.00000 0.00569 0.00581 2.11349 A34 2.20983 0.00054 0.00000 -0.00163 -0.00153 2.20830 A35 1.87454 -0.00061 0.00000 0.00686 0.00567 1.88022 A36 2.20480 0.00018 0.00000 0.01122 0.01038 2.21518 A37 2.08959 0.00042 0.00000 0.01748 0.01659 2.10618 A38 1.50867 0.00776 0.00000 -0.01173 -0.01148 1.49719 A39 1.22229 -0.00134 0.00000 -0.02674 -0.02755 1.19474 A40 1.87109 -0.00335 0.00000 0.02643 0.02680 1.89789 A41 1.89734 0.00102 0.00000 0.00666 0.00598 1.90332 A42 2.34796 -0.00113 0.00000 -0.00591 -0.00584 2.34213 A43 2.03755 0.00020 0.00000 -0.00099 -0.00044 2.03711 A44 1.87011 0.00386 0.00000 -0.00950 -0.01149 1.85862 A45 3.20495 -0.00242 0.00000 0.00164 0.00098 3.20593 A46 4.50475 -0.00636 0.00000 -0.09517 -0.09236 4.41239 D1 -0.62868 0.00076 0.00000 0.00175 0.00189 -0.62679 D2 2.86076 0.00182 0.00000 0.05272 0.05284 2.91359 D3 2.67648 -0.00020 0.00000 0.02532 0.02532 2.70180 D4 -0.11727 0.00086 0.00000 0.07629 0.07627 -0.04100 D5 -0.09052 0.00010 0.00000 0.05833 0.05825 -0.03226 D6 -3.02741 -0.00114 0.00000 0.04469 0.04447 -2.98294 D7 2.88900 0.00104 0.00000 0.03485 0.03491 2.92390 D8 -0.04789 -0.00021 0.00000 0.02121 0.02113 -0.02677 D9 0.77632 -0.00021 0.00000 -0.01061 -0.01086 0.76546 D10 3.00797 -0.00138 0.00000 -0.05944 -0.05963 2.94834 D11 -1.28492 -0.00037 0.00000 -0.04083 -0.04071 -1.32563 D12 -2.69759 -0.00123 0.00000 -0.05805 -0.05814 -2.75573 D13 -0.46594 -0.00241 0.00000 -0.10689 -0.10691 -0.57285 D14 1.52436 -0.00140 0.00000 -0.08828 -0.08799 1.43637 D15 -0.23898 -0.00006 0.00000 -0.03329 -0.03339 -0.27238 D16 1.92967 0.00054 0.00000 -0.07049 -0.07130 1.85837 D17 -2.22454 0.00071 0.00000 -0.12146 -0.11873 -2.34328 D18 -2.45524 -0.00011 0.00000 0.02021 0.02041 -2.43483 D19 -0.28659 0.00048 0.00000 -0.01699 -0.01750 -0.30409 D20 1.84238 0.00066 0.00000 -0.06796 -0.06493 1.77745 D21 1.80396 0.00006 0.00000 -0.00157 -0.00188 1.80208 D22 -2.31058 0.00065 0.00000 -0.03877 -0.03978 -2.35036 D23 -0.18160 0.00083 0.00000 -0.08974 -0.08721 -0.26882 D24 -1.07137 -0.00020 0.00000 0.05389 0.05498 -1.01639 D25 1.15680 0.00017 0.00000 0.01340 0.01455 1.17135 D26 -3.07318 -0.00052 0.00000 0.03462 0.03572 -3.03745 D27 -0.43730 0.00161 0.00000 0.10106 0.10069 -0.33662 D28 3.06037 0.00269 0.00000 0.07095 0.07018 3.13055 D29 -2.59826 0.00013 0.00000 0.12244 0.12231 -2.47595 D30 0.89942 0.00121 0.00000 0.09233 0.09180 0.99122 D31 1.61922 -0.00016 0.00000 0.11158 0.11293 1.73215 D32 -1.16629 0.00092 0.00000 0.08147 0.08242 -1.08387 D33 -1.02258 -0.00202 0.00000 -0.02873 -0.02843 -1.05101 D34 0.94887 -0.00183 0.00000 -0.00314 -0.00249 0.94638 D35 2.98775 -0.00328 0.00000 -0.01806 -0.01812 2.96963 D36 0.82497 -0.00029 0.00000 0.00755 0.00557 0.83054 D37 2.79642 -0.00010 0.00000 0.03314 0.03152 2.82793 D38 -1.44789 -0.00155 0.00000 0.01822 0.01588 -1.43200 D39 2.20564 0.00488 0.00000 0.15756 0.15978 2.36542 D40 -2.10609 0.00507 0.00000 0.18315 0.18572 -1.92037 D41 -0.06722 0.00362 0.00000 0.16822 0.17009 0.10287 D42 0.63695 -0.00115 0.00000 -0.11056 -0.11083 0.52612 D43 -2.70985 0.00006 0.00000 -0.09647 -0.09663 -2.80648 D44 -2.88181 -0.00206 0.00000 -0.07385 -0.07422 -2.95602 D45 0.05457 -0.00085 0.00000 -0.05976 -0.06001 -0.00544 D46 0.48163 -0.00033 0.00000 -0.02416 -0.02459 0.45704 D47 -1.45382 0.00169 0.00000 -0.03155 -0.03191 -1.48573 D48 2.87172 0.00168 0.00000 -0.06792 -0.06659 2.80513 D49 -1.87427 0.00444 0.00000 0.00378 0.00387 -1.87040 D50 1.72391 0.00455 0.00000 0.02776 0.02775 1.75167 D51 0.10364 0.00139 0.00000 -0.07651 -0.07668 0.02696 D52 -2.58136 0.00149 0.00000 -0.05253 -0.05280 -2.63416 D53 -2.98940 -0.00199 0.00000 -0.08384 -0.08346 -3.07285 D54 0.60879 -0.00188 0.00000 -0.05986 -0.05958 0.54921 D55 1.62626 0.00167 0.00000 0.07453 0.07389 1.70015 D56 -0.05590 -0.00292 0.00000 0.10273 0.10286 0.04696 D57 3.04629 0.00004 0.00000 0.10775 0.10753 -3.12937 D58 -0.10588 0.00044 0.00000 0.01974 0.01945 -0.08643 D59 -2.74299 0.00039 0.00000 -0.05766 -0.05791 -2.80090 D60 2.54415 -0.00008 0.00000 -0.00394 -0.00398 2.54017 D61 -0.09296 -0.00013 0.00000 -0.08134 -0.08134 -0.17430 D62 1.25456 -0.00084 0.00000 0.00918 0.00837 1.26294 D63 0.07606 -0.00223 0.00000 0.04393 0.04408 0.12015 D64 -3.09541 0.00199 0.00000 0.03325 0.03320 -3.06221 D65 -2.35203 -0.00084 0.00000 0.07865 0.07810 -2.27393 D66 2.75265 -0.00224 0.00000 0.11340 0.11381 2.86647 D67 -0.41882 0.00199 0.00000 0.10272 0.10293 -0.31589 D68 -1.38767 -0.00465 0.00000 -0.06243 -0.06180 -1.44946 D69 -0.01088 0.00322 0.00000 -0.08989 -0.08961 -0.10049 D70 -3.12862 -0.00012 0.00000 -0.08123 -0.08074 3.07382 Item Value Threshold Converged? Maximum Force 0.012784 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.225324 0.001800 NO RMS Displacement 0.051242 0.001200 NO Predicted change in Energy=-3.190122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553859 2.356579 0.771781 2 6 0 0.608307 3.112572 0.864546 3 6 0 1.626190 2.727890 1.891512 4 6 0 1.859252 1.232060 1.938547 5 6 0 0.805587 0.434755 1.251500 6 6 0 -0.447739 0.985611 0.991404 7 1 0 2.575122 3.291348 1.711886 8 1 0 0.646199 4.149971 0.501249 9 1 0 -1.481761 2.785302 0.367056 10 1 0 2.836674 0.994603 1.483532 11 1 0 1.857215 0.929205 3.022478 12 1 0 0.947716 -0.658926 1.255985 13 1 0 -1.305398 0.327761 0.783015 14 1 0 1.239258 3.070921 2.894062 15 6 0 2.978527 2.434316 -0.750262 16 6 0 1.512926 2.233203 -0.858625 17 6 0 1.321911 0.828321 -0.817391 18 6 0 2.667040 0.187649 -0.807789 19 8 0 3.656037 1.191809 -0.682364 20 1 0 0.880238 2.960462 -1.372067 21 1 0 0.435904 0.270371 -1.160912 22 8 0 3.059358 -0.966615 -0.846823 23 8 0 3.663279 3.441682 -0.673900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389518 0.000000 3 C 2.478766 1.496237 0.000000 4 C 2.906714 2.500933 1.514607 0.000000 5 C 2.402421 2.712813 2.518228 1.489275 0.000000 6 C 1.392497 2.378085 2.854280 2.505998 1.393527 7 H 3.398252 2.149025 1.118134 2.191920 3.391656 8 H 2.174761 1.099827 2.217100 3.471531 3.793562 9 H 1.099367 2.173244 3.462170 4.005560 3.396950 10 H 3.722537 3.136009 2.153138 1.103983 2.119571 11 H 3.593927 3.314142 2.137224 1.125448 2.118199 12 H 3.403300 3.806917 3.512085 2.207401 1.102887 13 H 2.163571 3.379954 3.947605 3.488269 2.164990 14 H 2.868733 2.125741 1.128048 2.163055 3.136152 15 C 3.847130 2.947131 2.982277 3.150856 3.567487 16 C 2.635345 2.135636 2.796569 2.991053 2.861357 17 C 2.894746 2.925054 3.322514 2.836712 2.168361 18 C 4.192075 3.948450 3.849990 3.047241 2.786887 19 O 4.603743 3.920576 3.620036 3.177929 3.526758 20 H 2.649037 2.258212 3.355814 3.860831 3.642509 21 H 3.011179 3.494325 4.095543 3.543644 2.446103 22 O 5.169026 5.057291 4.816826 3.746026 3.383235 23 O 4.588212 3.436274 3.352696 3.868051 4.573311 6 7 8 9 10 6 C 0.000000 7 H 3.869523 0.000000 8 H 3.383805 2.433849 0.000000 9 H 2.167464 4.303830 2.531511 0.000000 10 H 3.321090 2.322842 3.964771 4.806454 0.000000 11 H 3.072663 2.795133 4.265735 4.652432 1.825369 12 H 2.172970 4.296622 4.877093 4.307582 2.520733 13 H 1.100804 4.970321 4.300862 2.498726 4.253488 14 H 3.288554 1.797404 2.691027 3.724418 2.975303 15 C 4.107488 2.638070 3.154284 4.611482 2.661340 16 C 2.970404 2.975812 2.504890 3.282569 2.961779 17 C 2.535378 3.746236 3.637136 3.618462 2.759782 18 C 3.684520 3.998770 4.636527 5.033946 2.435180 19 O 4.436778 3.362866 4.383011 5.480645 2.324080 20 H 3.354037 3.534527 2.231372 2.938414 3.980790 21 H 2.434104 4.685672 4.225908 3.512407 3.644350 22 O 4.414747 4.991164 5.815504 6.014328 3.053934 23 O 5.070108 2.626529 3.314425 5.290166 3.365410 11 12 13 14 15 11 H 0.000000 12 H 2.543589 0.000000 13 H 3.921613 2.504750 0.000000 14 H 2.232780 4.084122 4.296129 0.000000 15 C 4.213819 4.209201 5.014033 4.087961 0.000000 16 C 4.108760 3.627044 3.777385 3.854779 1.483299 17 C 3.878314 2.578917 3.116827 4.337161 2.308269 18 C 3.984554 2.816368 4.281419 4.904643 2.268887 19 O 4.126812 3.810173 5.244974 4.707728 1.416846 20 H 4.938879 4.473387 4.043823 4.282635 2.250842 21 H 4.467096 2.639496 2.610418 4.993123 3.363959 22 O 4.473340 2.995915 4.835584 5.797299 3.403261 23 O 4.820542 5.283344 6.042090 4.329398 1.220452 16 17 18 19 20 16 C 0.000000 17 C 1.418408 0.000000 18 C 2.349224 1.489941 0.000000 19 O 2.389245 2.366115 1.414985 0.000000 20 H 1.092165 2.246947 3.346576 3.362869 0.000000 21 H 2.259217 1.101963 2.260422 3.383387 2.734704 22 O 3.553931 2.498276 1.219738 2.245410 4.521767 23 O 2.473573 3.511730 3.405753 2.249901 2.909351 21 22 23 21 H 0.000000 22 O 2.917413 0.000000 23 O 4.550861 4.452831 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 -2.376152 -0.003666 -0.833216 2 6 0 -1.721286 1.078090 -0.257269 3 6 0 -1.354164 0.997536 1.190991 4 6 0 -0.764393 -0.347525 1.561148 5 6 0 -1.002427 -1.411241 0.546363 6 6 0 -2.015599 -1.277333 -0.400985 7 1 0 -0.666952 1.839582 1.453526 8 1 0 -1.794583 2.086931 -0.689110 9 1 0 -3.018425 0.123387 -1.716365 10 1 0 0.323478 -0.244751 1.718480 11 1 0 -1.260526 -0.676580 2.516243 12 1 0 -0.577601 -2.402522 0.777110 13 1 0 -2.395061 -2.164989 -0.929990 14 1 0 -2.297707 1.161344 1.787133 15 6 0 1.220625 1.249828 -0.292514 16 6 0 0.173846 0.598056 -1.116908 17 6 0 0.404134 -0.795268 -0.984634 18 6 0 1.650370 -0.975545 -0.188192 19 8 0 2.078969 0.285109 0.290596 20 1 0 -0.261721 1.105863 -1.980179 21 1 0 0.045965 -1.592103 -1.656267 22 8 0 2.314457 -1.943120 0.144295 23 8 0 1.433250 2.418790 -0.013553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352385 0.8774222 0.6727864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0657345615 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.006859 0.000147 0.004407 Ang= -0.93 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) = -0.437662447312E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.005624264 -0.000450890 -0.001752943 2 6 0.010259998 0.003096156 0.006978061 3 6 -0.007933165 0.007511770 -0.002965017 4 6 -0.011380647 0.000013174 0.007470835 5 6 -0.001262094 0.000154686 -0.003041887 6 6 -0.006778200 -0.005821062 0.004358230 7 1 0.003839697 -0.001265246 -0.001300785 8 1 -0.001326393 0.002302276 0.002301239 9 1 -0.000252465 0.000269454 0.000674582 10 1 0.013171964 -0.003977980 0.000233265 11 1 0.003655506 -0.003219358 -0.000358035 12 1 -0.000170598 0.000403096 0.000142086 13 1 -0.000558779 -0.000046544 0.001297356 14 1 0.000088509 0.000525174 -0.000942925 15 6 0.005563825 0.006625379 0.004950280 16 6 -0.002337251 -0.016106842 -0.004998414 17 6 -0.001758968 0.000255885 -0.002819814 18 6 -0.001550593 0.003617185 0.006380817 19 8 -0.011441718 0.004232277 -0.006675018 20 1 0.001846081 -0.001092002 -0.005949063 21 1 0.007051361 0.003834459 -0.002137289 22 8 0.001367793 0.000336648 -0.000777029 23 8 0.005530403 -0.001197696 -0.001068532 ------------------------------------------------------------------- Cartesian Forces: Max 0.016106842 RMS 0.004910647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015634299 RMS 0.004744800 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09418 -0.00037 0.00677 0.01008 0.01204 Eigenvalues --- 0.01365 0.01551 0.01821 0.02185 0.02345 Eigenvalues --- 0.02381 0.02942 0.03064 0.03370 0.03477 Eigenvalues --- 0.04326 0.04903 0.05554 0.06040 0.07075 Eigenvalues --- 0.07392 0.07570 0.08386 0.08866 0.09272 Eigenvalues --- 0.09731 0.10108 0.11015 0.11211 0.11237 Eigenvalues --- 0.11590 0.12310 0.15463 0.17497 0.18045 Eigenvalues --- 0.18201 0.20175 0.20576 0.22648 0.23513 Eigenvalues --- 0.26287 0.29885 0.31359 0.32169 0.34231 Eigenvalues --- 0.34425 0.35462 0.36147 0.36550 0.36693 Eigenvalues --- 0.37297 0.42815 0.44397 0.47321 0.51492 Eigenvalues --- 0.56027 0.57716 0.63673 0.77386 0.82803 Eigenvalues --- 1.18344 1.21423 2.63743 Eigenvectors required to have negative eigenvalues: D50 D59 D27 R15 D60 1 0.23793 0.21719 -0.20327 -0.20272 -0.20145 D43 D42 D66 D3 D52 1 0.19526 0.19354 -0.19323 -0.17955 0.17780 RFO step: Lambda0=6.745896837D-05 Lambda=-5.29297591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.04760338 RMS(Int)= 0.00277955 Iteration 2 RMS(Cart)= 0.00392212 RMS(Int)= 0.00118713 Iteration 3 RMS(Cart)= 0.00002496 RMS(Int)= 0.00118706 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00118706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62581 0.00863 0.00000 0.00743 0.00723 2.63304 R2 2.63144 0.00473 0.00000 0.01439 0.01410 2.64554 R3 2.07750 0.00007 0.00000 -0.00079 -0.00079 2.07671 R4 2.82748 -0.00793 0.00000 -0.01200 -0.01187 2.81561 R5 2.07837 0.00137 0.00000 0.00252 0.00252 2.08089 R6 2.86219 0.00548 0.00000 -0.00208 -0.00125 2.86095 R7 2.11297 0.00277 0.00000 0.01481 0.01480 2.12777 R8 2.13170 -0.00071 0.00000 -0.00666 -0.00666 2.12504 R9 2.81432 0.00522 0.00000 0.02066 0.02079 2.83511 R10 2.08623 0.01459 0.00000 0.03351 0.03587 2.12210 R11 2.12679 0.00051 0.00000 -0.00529 -0.00529 2.12150 R12 2.63338 0.00414 0.00000 -0.00447 -0.00455 2.62884 R13 2.08415 -0.00042 0.00000 -0.00321 -0.00321 2.08094 R14 2.08022 0.00022 0.00000 -0.00089 -0.00089 2.07933 R15 4.98523 0.00843 0.00000 -0.11664 -0.11805 4.86718 R16 4.60182 0.00521 0.00000 -0.18122 -0.18037 4.42145 R17 2.80303 0.00482 0.00000 0.01954 0.01922 2.82225 R18 2.67745 -0.00700 0.00000 -0.01061 -0.01030 2.66715 R19 2.30632 0.00205 0.00000 -0.00104 -0.00104 2.30528 R20 2.68040 -0.00562 0.00000 -0.04048 -0.04144 2.63896 R21 2.06389 0.00100 0.00000 0.00380 0.00380 2.06769 R22 2.81558 -0.00756 0.00000 -0.00505 -0.00532 2.81027 R23 2.08241 -0.00694 0.00000 -0.03706 -0.03706 2.04535 R24 2.67394 -0.00271 0.00000 -0.00699 -0.00705 2.66689 R25 2.30497 0.00015 0.00000 -0.00015 -0.00015 2.30482 A1 2.05036 0.00073 0.00000 0.00178 0.00164 2.05200 A2 2.11570 -0.00034 0.00000 0.00197 0.00188 2.11758 A3 2.10172 -0.00025 0.00000 0.00060 0.00053 2.10225 A4 2.06568 -0.00200 0.00000 -0.01388 -0.01428 2.05140 A5 2.11759 0.00092 0.00000 -0.00892 -0.00992 2.10767 A6 2.03285 0.00019 0.00000 -0.00173 -0.00268 2.03017 A7 1.96049 0.00407 0.00000 0.00494 0.00452 1.96501 A8 1.91508 0.00332 0.00000 -0.06429 -0.06289 1.85220 A9 1.87389 -0.00540 0.00000 0.01475 0.01452 1.88841 A10 1.95204 -0.00565 0.00000 0.00624 0.00398 1.95602 A11 1.90234 0.00213 0.00000 0.02040 0.02072 1.92306 A12 1.85526 0.00136 0.00000 0.02034 0.01971 1.87497 A13 1.98836 -0.00307 0.00000 -0.01461 -0.01594 1.97241 A14 1.91332 -0.00054 0.00000 -0.00888 -0.00966 1.90365 A15 1.87066 0.00945 0.00000 0.05203 0.04931 1.91997 A16 1.89769 0.00559 0.00000 -0.01587 -0.01470 1.88298 A17 1.87441 -0.01086 0.00000 0.01674 0.02076 1.89516 A18 1.91843 -0.00077 0.00000 -0.02936 -0.03088 1.88755 A19 2.10691 0.00033 0.00000 0.01038 0.01056 2.11747 A20 2.02400 -0.00038 0.00000 -0.00462 -0.00484 2.01916 A21 2.10442 -0.00068 0.00000 0.00223 0.00189 2.10631 A22 2.07963 -0.00221 0.00000 -0.00814 -0.00804 2.07159 A23 2.09340 0.00098 0.00000 0.00130 0.00128 2.09467 A24 2.09420 0.00118 0.00000 0.00769 0.00763 2.10184 A25 1.68706 0.01483 0.00000 0.05394 0.05485 1.74191 A26 1.53193 0.01493 0.00000 -0.02661 -0.02553 1.50640 A27 1.88945 -0.00556 0.00000 0.07297 0.07090 1.96035 A28 1.32766 -0.00211 0.00000 0.00758 0.00803 1.33568 A29 1.93593 -0.00834 0.00000 -0.01797 -0.01722 1.91872 A30 2.30615 0.00937 0.00000 0.01705 0.01609 2.32225 A31 2.04042 -0.00079 0.00000 0.00235 0.00180 2.04222 A32 1.83924 0.00439 0.00000 0.00631 0.00566 1.84490 A33 2.11349 -0.00367 0.00000 -0.02128 -0.02255 2.09094 A34 2.20830 -0.00083 0.00000 -0.02127 -0.02218 2.18612 A35 1.88022 -0.00138 0.00000 0.00967 0.01004 1.89025 A36 2.21518 0.00126 0.00000 -0.00439 -0.00472 2.21046 A37 2.10618 -0.00074 0.00000 -0.00222 -0.00222 2.10396 A38 1.49719 0.01195 0.00000 -0.02566 -0.02632 1.47087 A39 1.19474 -0.00346 0.00000 -0.01633 -0.01538 1.17936 A40 1.89789 -0.00465 0.00000 0.06037 0.06052 1.95841 A41 1.90332 -0.00016 0.00000 -0.00875 -0.00851 1.89481 A42 2.34213 -0.00055 0.00000 0.00375 0.00263 2.34475 A43 2.03711 0.00091 0.00000 0.00608 0.00650 2.04361 A44 1.85862 0.00593 0.00000 0.01307 0.01185 1.87048 A45 3.20593 -0.00052 0.00000 0.05582 0.05556 3.26149 A46 4.41239 -0.01563 0.00000 -0.08093 -0.08567 4.32672 D1 -0.62679 -0.00104 0.00000 -0.01243 -0.01209 -0.63887 D2 2.91359 0.00146 0.00000 0.05770 0.05769 2.97128 D3 2.70180 -0.00185 0.00000 -0.03862 -0.03839 2.66341 D4 -0.04100 0.00065 0.00000 0.03151 0.03139 -0.00962 D5 -0.03226 -0.00077 0.00000 -0.00604 -0.00598 -0.03824 D6 -2.98294 -0.00063 0.00000 -0.01189 -0.01200 -2.99493 D7 2.92390 0.00003 0.00000 0.02008 0.02023 2.94413 D8 -0.02677 0.00017 0.00000 0.01424 0.01421 -0.01256 D9 0.76546 0.00195 0.00000 0.05335 0.05372 0.81917 D10 2.94834 0.00005 0.00000 0.01662 0.01670 2.96504 D11 -1.32563 0.00042 0.00000 0.01560 0.01527 -1.31036 D12 -2.75573 -0.00023 0.00000 -0.01487 -0.01446 -2.77018 D13 -0.57285 -0.00213 0.00000 -0.05161 -0.05147 -0.62432 D14 1.43637 -0.00176 0.00000 -0.05262 -0.05290 1.38347 D15 -0.27238 -0.00096 0.00000 -0.06803 -0.06827 -0.34065 D16 1.85837 0.00375 0.00000 -0.10549 -0.10473 1.75363 D17 -2.34328 0.00802 0.00000 -0.11529 -0.11868 -2.46196 D18 -2.43483 -0.00411 0.00000 0.00837 0.00759 -2.42724 D19 -0.30409 0.00059 0.00000 -0.02908 -0.02887 -0.33296 D20 1.77745 0.00487 0.00000 -0.03888 -0.04282 1.73463 D21 1.80208 -0.00377 0.00000 -0.03316 -0.03292 1.76916 D22 -2.35036 0.00094 0.00000 -0.07062 -0.06938 -2.41974 D23 -0.26882 0.00521 0.00000 -0.08042 -0.08333 -0.35215 D24 -1.01639 -0.00814 0.00000 -0.04514 -0.04702 -1.06342 D25 1.17135 -0.00447 0.00000 -0.08216 -0.08323 1.08811 D26 -3.03745 -0.00419 0.00000 -0.04139 -0.04288 -3.08034 D27 -0.33662 -0.00310 0.00000 0.04574 0.04579 -0.29083 D28 3.13055 -0.00055 0.00000 0.01916 0.01935 -3.13329 D29 -2.47595 -0.00445 0.00000 0.07902 0.07904 -2.39691 D30 0.99122 -0.00190 0.00000 0.05244 0.05259 1.04382 D31 1.73215 -0.00049 0.00000 0.11317 0.11228 1.84442 D32 -1.08387 0.00206 0.00000 0.08659 0.08583 -0.99804 D33 -1.05101 -0.00072 0.00000 0.03877 0.03863 -1.01238 D34 0.94638 -0.00310 0.00000 0.03164 0.03131 0.97769 D35 2.96963 -0.00490 0.00000 0.04128 0.04134 3.01096 D36 0.83054 0.00062 0.00000 0.02200 0.02382 0.85437 D37 2.82793 -0.00177 0.00000 0.01488 0.01651 2.84444 D38 -1.43200 -0.00357 0.00000 0.02452 0.02653 -1.40547 D39 2.36542 0.00940 0.00000 0.14336 0.13968 2.50510 D40 -1.92037 0.00702 0.00000 0.13623 0.13237 -1.78800 D41 0.10287 0.00521 0.00000 0.14587 0.14239 0.24527 D42 0.52612 0.00241 0.00000 -0.00992 -0.01017 0.51595 D43 -2.80648 0.00224 0.00000 -0.00478 -0.00484 -2.81132 D44 -2.95602 -0.00019 0.00000 0.01671 0.01646 -2.93956 D45 -0.00544 -0.00035 0.00000 0.02185 0.02178 0.01635 D46 0.45704 -0.00246 0.00000 0.06165 0.06328 0.52032 D47 -1.48573 0.00178 0.00000 0.08331 0.08531 -1.40042 D48 2.80513 0.00245 0.00000 0.08796 0.08823 2.89336 D49 -1.87040 0.00567 0.00000 -0.04450 -0.04350 -1.91390 D50 1.75167 0.00579 0.00000 0.02602 0.02696 1.77862 D51 0.02696 0.00479 0.00000 0.02191 0.02128 0.04824 D52 -2.63416 0.00491 0.00000 0.09243 0.09174 -2.54242 D53 -3.07285 -0.00242 0.00000 -0.02227 -0.02235 -3.09520 D54 0.54921 -0.00229 0.00000 0.04825 0.04811 0.59732 D55 1.70015 0.00499 0.00000 -0.03815 -0.03857 1.66159 D56 0.04696 -0.00658 0.00000 -0.03153 -0.03113 0.01583 D57 -3.12937 -0.00029 0.00000 0.00569 0.00513 -3.12424 D58 -0.08643 -0.00109 0.00000 -0.00364 -0.00319 -0.08962 D59 -2.80090 0.00135 0.00000 -0.01130 -0.01104 -2.81194 D60 2.54017 -0.00213 0.00000 -0.07856 -0.07810 2.46207 D61 -0.17430 0.00031 0.00000 -0.08622 -0.08595 -0.26025 D62 1.26294 -0.00195 0.00000 -0.04250 -0.04196 1.22098 D63 0.12015 -0.00318 0.00000 -0.01627 -0.01643 0.10371 D64 -3.06221 0.00341 0.00000 0.01886 0.01883 -3.04337 D65 -2.27393 -0.00361 0.00000 -0.03631 -0.03567 -2.30960 D66 2.86647 -0.00484 0.00000 -0.01008 -0.01014 2.85632 D67 -0.31589 0.00175 0.00000 0.02505 0.02512 -0.29076 D68 -1.44946 -0.00686 0.00000 0.06227 0.06295 -1.38651 D69 -0.10049 0.00558 0.00000 0.02942 0.02955 -0.07094 D70 3.07382 0.00032 0.00000 0.00121 0.00125 3.07507 Item Value Threshold Converged? Maximum Force 0.015634 0.000450 NO RMS Force 0.004745 0.000300 NO Maximum Displacement 0.227667 0.001800 NO RMS Displacement 0.049120 0.001200 NO Predicted change in Energy=-2.642862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587623 2.356101 0.788624 2 6 0 0.583064 3.108776 0.854835 3 6 0 1.588050 2.729960 1.887538 4 6 0 1.856647 1.240355 1.918676 5 6 0 0.767769 0.434485 1.273897 6 6 0 -0.488108 0.980620 1.029514 7 1 0 2.516280 3.322438 1.652682 8 1 0 0.597628 4.158053 0.521139 9 1 0 -1.524865 2.789217 0.412227 10 1 0 2.813415 1.028493 1.370257 11 1 0 1.977691 0.893998 2.979679 12 1 0 0.914566 -0.656860 1.279287 13 1 0 -1.355402 0.326788 0.853326 14 1 0 1.211087 3.077241 2.888463 15 6 0 3.025549 2.422907 -0.706388 16 6 0 1.551708 2.224659 -0.844032 17 6 0 1.352914 0.842521 -0.826114 18 6 0 2.683893 0.179463 -0.806141 19 8 0 3.678373 1.171992 -0.673693 20 1 0 0.958175 2.940692 -1.420430 21 1 0 0.478710 0.310890 -1.179138 22 8 0 3.060429 -0.978727 -0.872337 23 8 0 3.728035 3.416787 -0.623447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393346 0.000000 3 C 2.465956 1.489957 0.000000 4 C 2.914853 2.498953 1.513947 0.000000 5 C 2.401081 2.713220 2.513687 1.500275 0.000000 6 C 1.399957 2.388927 2.847250 2.521102 1.391120 7 H 3.363721 2.102269 1.125965 2.200212 3.397211 8 H 2.173339 1.101158 2.210754 3.471484 3.802704 9 H 1.098948 2.177473 3.445330 4.012853 3.397560 10 H 3.697013 3.093170 2.159650 1.122966 2.132322 11 H 3.676861 3.371229 2.171485 1.122649 2.141204 12 H 3.402243 3.803954 3.506294 2.212637 1.101186 13 H 2.170664 3.390739 3.938114 3.505259 2.167103 14 H 2.857398 2.128626 1.124525 2.175174 3.128500 15 C 3.910824 2.978853 2.981465 3.107366 3.601794 16 C 2.694361 2.146179 2.778151 2.948627 2.881823 17 C 2.943465 2.924751 3.313853 2.818846 2.217867 18 C 4.240737 3.969030 3.868050 3.038825 2.839564 19 O 4.662532 3.958341 3.654670 3.169185 3.578915 20 H 2.758833 2.312097 3.373989 3.853314 3.684661 21 H 3.031837 3.460650 4.060423 3.515547 2.473097 22 O 5.214226 5.082139 4.851718 3.763399 3.443802 23 O 4.663036 3.488700 3.369912 3.834232 4.610555 6 7 8 9 10 6 C 0.000000 7 H 3.859897 0.000000 8 H 3.396079 2.379048 0.000000 9 H 2.174151 4.260741 2.527954 0.000000 10 H 3.319406 2.330287 3.927450 4.778980 0.000000 11 H 3.144966 2.819276 4.313125 4.738308 1.818450 12 H 2.170535 4.305778 4.884529 4.310228 2.540535 13 H 1.100335 4.960123 4.313151 2.507358 4.258949 14 H 3.277007 1.814058 2.673707 3.701370 3.011606 15 C 4.176044 2.575602 3.226819 4.700187 2.510348 16 C 3.036225 2.892940 2.551858 3.370789 2.815278 17 C 2.617592 3.694298 3.657636 3.688459 2.644181 18 C 3.751410 3.994020 4.684374 5.099891 2.339730 19 O 4.505230 3.374448 4.453670 5.555927 2.224067 20 H 3.454829 3.466618 2.319840 3.089833 3.858284 21 H 2.502282 4.608722 4.207820 3.562142 3.530611 22 O 4.477520 5.017154 5.864612 6.072267 3.019797 23 O 5.142281 2.580313 3.414528 5.390679 3.242735 11 12 13 14 15 11 H 0.000000 12 H 2.535099 0.000000 13 H 3.994073 2.510331 0.000000 14 H 2.315718 4.076871 4.277107 0.000000 15 C 4.125852 4.228962 5.100898 4.079630 0.000000 16 C 4.070981 3.635599 3.864483 3.843753 1.493471 17 C 3.857079 2.621641 3.228231 4.337300 2.304271 18 C 3.916850 2.859889 4.369376 4.921013 2.271502 19 O 4.039396 3.846746 5.327762 4.733543 1.411395 20 H 4.958763 4.498083 4.165945 4.318469 2.247664 21 H 4.459004 2.677753 2.737723 4.973374 3.342230 22 O 4.417855 3.055783 4.917504 5.832200 3.405858 23 O 4.733992 5.303829 6.129461 4.334032 1.219903 16 17 18 19 20 16 C 0.000000 17 C 1.396476 0.000000 18 C 2.337970 1.487128 0.000000 19 O 2.379038 2.353623 1.411257 0.000000 20 H 1.094175 2.216157 3.313584 3.329473 0.000000 21 H 2.219489 1.082354 2.240365 3.351837 2.684020 22 O 3.541005 2.496935 1.219658 2.246532 4.481263 23 O 2.491230 3.508435 3.406446 2.245907 2.921296 21 22 23 21 H 0.000000 22 O 2.902157 0.000000 23 O 4.529184 4.452886 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 -2.421245 0.006467 -0.820541 2 6 0 -1.723519 1.089378 -0.289603 3 6 0 -1.357322 1.032183 1.153519 4 6 0 -0.747309 -0.296557 1.546415 5 6 0 -1.059100 -1.395498 0.573821 6 6 0 -2.089274 -1.270542 -0.352647 7 1 0 -0.651149 1.890991 1.331191 8 1 0 -1.824909 2.094347 -0.728130 9 1 0 -3.094624 0.126833 -1.680633 10 1 0 0.369173 -0.187129 1.596894 11 1 0 -1.114943 -0.602645 2.562041 12 1 0 -0.643126 -2.384521 0.821629 13 1 0 -2.512503 -2.162199 -0.839022 14 1 0 -2.284460 1.227682 1.759120 15 6 0 1.251808 1.233555 -0.275126 16 6 0 0.195457 0.581894 -1.105738 17 6 0 0.407436 -0.792364 -0.976803 18 6 0 1.648687 -1.001183 -0.184817 19 8 0 2.103774 0.252616 0.276191 20 1 0 -0.174256 1.082211 -2.005857 21 1 0 0.038356 -1.567652 -1.635741 22 8 0 2.305413 -1.979976 0.128614 23 8 0 1.498155 2.397121 -0.003851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2444185 0.8623365 0.6608372 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 470.2369853082 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005265 -0.002207 0.007694 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.438169704170E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.001344663 0.000729550 -0.002905457 2 6 -0.008019260 0.000595088 0.009051335 3 6 0.003484707 0.008172542 -0.005254359 4 6 -0.007114869 -0.005438034 -0.003247181 5 6 0.000487252 0.004116924 0.004021388 6 6 0.002472944 -0.003045847 0.001114196 7 1 0.003764176 -0.004424642 0.004790890 8 1 -0.000118130 0.000180474 -0.000322773 9 1 0.000145434 -0.000226263 -0.000519020 10 1 0.003455390 -0.001256739 0.007175200 11 1 0.000227306 0.000064487 -0.000244895 12 1 -0.000084409 -0.000117938 -0.000054789 13 1 -0.000095599 0.000091197 0.000807724 14 1 0.000278617 -0.000349502 -0.000058788 15 6 0.000367018 0.007138639 0.001145428 16 6 0.002830173 0.002966007 -0.010512519 17 6 0.000016912 -0.008683134 -0.000706450 18 6 -0.002473318 0.000013747 0.004163040 19 8 -0.001446139 0.002286001 -0.004686976 20 1 0.000262545 0.001483636 -0.000004973 21 1 -0.004941278 -0.003857031 -0.003774920 22 8 0.001753473 0.001067442 0.000073636 23 8 0.003402395 -0.001506604 -0.000049739 ------------------------------------------------------------------- Cartesian Forces: Max 0.010512519 RMS 0.003631760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010735102 RMS 0.002957086 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09249 -0.00309 0.00679 0.01045 0.01214 Eigenvalues --- 0.01402 0.01655 0.01892 0.02203 0.02346 Eigenvalues --- 0.02557 0.02945 0.03208 0.03355 0.03610 Eigenvalues --- 0.04394 0.04690 0.05584 0.06085 0.07075 Eigenvalues --- 0.07467 0.07754 0.08487 0.08861 0.09262 Eigenvalues --- 0.09690 0.10064 0.11032 0.11272 0.11301 Eigenvalues --- 0.11633 0.12377 0.15504 0.17531 0.18075 Eigenvalues --- 0.18192 0.20374 0.20795 0.22695 0.23611 Eigenvalues --- 0.26689 0.29873 0.31426 0.32309 0.34231 Eigenvalues --- 0.34409 0.35472 0.36173 0.36584 0.36707 Eigenvalues --- 0.37288 0.42966 0.44540 0.47342 0.51360 Eigenvalues --- 0.56121 0.58237 0.63807 0.77327 0.83014 Eigenvalues --- 1.18344 1.21423 2.73588 Eigenvectors required to have negative eigenvalues: D59 D66 D50 D27 D60 1 -0.23572 0.23145 -0.21685 0.20852 0.20028 D67 D42 R15 D43 D65 1 0.19851 -0.19785 0.19744 -0.19287 0.19197 RFO step: Lambda0=1.458224972D-04 Lambda=-4.07321364D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.04271343 RMS(Int)= 0.00259866 Iteration 2 RMS(Cart)= 0.00386049 RMS(Int)= 0.00117429 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00117428 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00133 0.00000 0.00057 0.00074 2.63378 R2 2.64554 0.00151 0.00000 0.00423 0.00410 2.64964 R3 2.07671 -0.00004 0.00000 0.00001 0.00001 2.07672 R4 2.81561 -0.00020 0.00000 -0.01292 -0.01261 2.80300 R5 2.08089 0.00027 0.00000 -0.00143 -0.00143 2.07946 R6 2.86095 0.00312 0.00000 0.00576 0.00636 2.86730 R7 2.12777 0.00041 0.00000 -0.00328 -0.00318 2.12458 R8 2.12504 -0.00025 0.00000 0.00588 0.00588 2.13093 R9 2.83511 -0.00498 0.00000 0.00807 0.00786 2.84297 R10 2.12210 0.00280 0.00000 -0.00457 -0.00214 2.11996 R11 2.12150 -0.00023 0.00000 0.00439 0.00439 2.12589 R12 2.62884 -0.00227 0.00000 0.00248 0.00220 2.63103 R13 2.08094 0.00011 0.00000 0.00013 0.00013 2.08107 R14 2.07933 -0.00011 0.00000 -0.00054 -0.00054 2.07879 R15 4.86718 0.00634 0.00000 0.13867 0.13748 5.00466 R16 4.42145 0.00710 0.00000 0.17741 0.17795 4.59940 R17 2.82225 0.00328 0.00000 0.01243 0.01211 2.83436 R18 2.66715 -0.00117 0.00000 -0.00493 -0.00447 2.66268 R19 2.30528 0.00073 0.00000 0.00047 0.00047 2.30575 R20 2.63896 0.01074 0.00000 -0.01171 -0.01263 2.62633 R21 2.06769 0.00083 0.00000 -0.00290 -0.00290 2.06479 R22 2.81027 -0.00103 0.00000 -0.00046 -0.00070 2.80957 R23 2.04535 0.00712 0.00000 -0.00258 -0.00258 2.04277 R24 2.66689 0.00160 0.00000 -0.00170 -0.00188 2.66501 R25 2.30482 -0.00048 0.00000 0.00031 0.00031 2.30513 A1 2.05200 -0.00066 0.00000 0.00291 0.00276 2.05476 A2 2.11758 0.00043 0.00000 -0.00153 -0.00145 2.11613 A3 2.10225 0.00028 0.00000 -0.00324 -0.00323 2.09902 A4 2.05140 0.00036 0.00000 -0.00055 -0.00074 2.05066 A5 2.10767 0.00011 0.00000 0.00993 0.00965 2.11732 A6 2.03017 0.00028 0.00000 0.00752 0.00718 2.03735 A7 1.96501 0.00001 0.00000 0.00453 0.00348 1.96849 A8 1.85220 0.00568 0.00000 0.04210 0.04311 1.89531 A9 1.88841 -0.00231 0.00000 -0.01470 -0.01474 1.87367 A10 1.95602 -0.00385 0.00000 0.01984 0.01802 1.97404 A11 1.92306 0.00018 0.00000 -0.02005 -0.01946 1.90360 A12 1.87497 0.00046 0.00000 -0.03264 -0.03307 1.84190 A13 1.97241 -0.00021 0.00000 0.00690 0.00550 1.97791 A14 1.90365 0.00051 0.00000 0.00766 0.00701 1.91066 A15 1.91997 0.00230 0.00000 -0.00828 -0.01146 1.90851 A16 1.88298 0.00226 0.00000 0.02456 0.02598 1.90896 A17 1.89516 -0.00432 0.00000 -0.07443 -0.07078 1.82438 A18 1.88755 -0.00057 0.00000 0.04641 0.04465 1.93220 A19 2.11747 0.00117 0.00000 -0.02019 -0.02080 2.09667 A20 2.01916 -0.00039 0.00000 0.00071 0.00071 2.01987 A21 2.10631 -0.00090 0.00000 0.00905 0.00895 2.11527 A22 2.07159 0.00073 0.00000 -0.00536 -0.00596 2.06563 A23 2.09467 -0.00024 0.00000 0.00000 0.00030 2.09498 A24 2.10184 -0.00040 0.00000 0.00335 0.00356 2.10540 A25 1.74191 0.00782 0.00000 -0.04816 -0.04545 1.69646 A26 1.50640 0.00997 0.00000 0.02227 0.02272 1.52912 A27 1.96035 -0.00571 0.00000 -0.04969 -0.05140 1.90895 A28 1.33568 -0.00108 0.00000 -0.00176 -0.00159 1.33409 A29 1.91872 -0.00348 0.00000 -0.00660 -0.00596 1.91275 A30 2.32225 0.00507 0.00000 0.00712 0.00635 2.32860 A31 2.04222 -0.00159 0.00000 -0.00048 -0.00066 2.04156 A32 1.84490 0.00204 0.00000 0.00522 0.00474 1.84964 A33 2.09094 -0.00247 0.00000 0.01913 0.01823 2.10916 A34 2.18612 0.00157 0.00000 0.01094 0.01025 2.19637 A35 1.89025 -0.00375 0.00000 -0.00393 -0.00359 1.88667 A36 2.21046 0.00254 0.00000 0.00300 0.00273 2.21319 A37 2.10396 0.00107 0.00000 -0.00361 -0.00365 2.10031 A38 1.47087 0.00923 0.00000 0.03214 0.03156 1.50244 A39 1.17936 -0.00145 0.00000 0.00764 0.00877 1.18813 A40 1.95841 -0.00417 0.00000 -0.04858 -0.04833 1.91008 A41 1.89481 0.00131 0.00000 0.00312 0.00337 1.89818 A42 2.34475 -0.00128 0.00000 -0.00024 -0.00113 2.34362 A43 2.04361 -0.00001 0.00000 -0.00294 -0.00240 2.04122 A44 1.87048 0.00412 0.00000 0.00065 -0.00043 1.87005 A45 3.26149 -0.00047 0.00000 -0.06200 -0.06151 3.19998 A46 4.32672 -0.00890 0.00000 0.09502 0.08948 4.41620 D1 -0.63887 0.00167 0.00000 -0.01714 -0.01727 -0.65615 D2 2.97128 -0.00016 0.00000 -0.05860 -0.05865 2.91263 D3 2.66341 0.00130 0.00000 -0.00376 -0.00396 2.65945 D4 -0.00962 -0.00053 0.00000 -0.04522 -0.04534 -0.05496 D5 -0.03824 -0.00027 0.00000 0.00098 0.00068 -0.03756 D6 -2.99493 -0.00078 0.00000 0.01280 0.01258 -2.98236 D7 2.94413 0.00010 0.00000 -0.01212 -0.01233 2.93181 D8 -0.01256 -0.00040 0.00000 -0.00030 -0.00043 -0.01299 D9 0.81917 -0.00202 0.00000 -0.02749 -0.02733 0.79185 D10 2.96504 -0.00292 0.00000 0.02875 0.02912 2.99417 D11 -1.31036 -0.00065 0.00000 0.00511 0.00490 -1.30546 D12 -2.77018 -0.00032 0.00000 0.01291 0.01294 -2.75724 D13 -0.62432 -0.00122 0.00000 0.06915 0.06939 -0.55493 D14 1.38347 0.00105 0.00000 0.04550 0.04516 1.42863 D15 -0.34065 0.00106 0.00000 0.07408 0.07426 -0.26639 D16 1.75363 0.00413 0.00000 0.11482 0.11608 1.86971 D17 -2.46196 0.00510 0.00000 0.17102 0.16807 -2.29389 D18 -2.42724 -0.00356 0.00000 0.00251 0.00145 -2.42580 D19 -0.33296 -0.00049 0.00000 0.04325 0.04327 -0.28970 D20 1.73463 0.00048 0.00000 0.09945 0.09526 1.82989 D21 1.76916 -0.00175 0.00000 0.04425 0.04447 1.81363 D22 -2.41974 0.00131 0.00000 0.08499 0.08629 -2.33345 D23 -0.35215 0.00229 0.00000 0.14119 0.13829 -0.21386 D24 -1.06342 -0.00141 0.00000 0.00591 0.00364 -1.05978 D25 1.08811 0.00009 0.00000 0.05207 0.05120 1.13932 D26 -3.08034 -0.00174 0.00000 0.01768 0.01618 -3.06416 D27 -0.29083 -0.00009 0.00000 -0.09192 -0.09184 -0.38267 D28 -3.13329 0.00048 0.00000 -0.05602 -0.05622 3.09368 D29 -2.39691 -0.00215 0.00000 -0.12268 -0.12280 -2.51971 D30 1.04382 -0.00158 0.00000 -0.08677 -0.08718 0.95664 D31 1.84442 -0.00039 0.00000 -0.15114 -0.15050 1.69392 D32 -0.99804 0.00018 0.00000 -0.11523 -0.11488 -1.11292 D33 -1.01238 -0.00138 0.00000 -0.02714 -0.02666 -1.03904 D34 0.97769 -0.00184 0.00000 -0.02628 -0.02605 0.95164 D35 3.01096 -0.00410 0.00000 -0.03142 -0.03074 2.98023 D36 0.85437 0.00114 0.00000 -0.02351 -0.02245 0.83192 D37 2.84444 0.00068 0.00000 -0.02266 -0.02184 2.82260 D38 -1.40547 -0.00158 0.00000 -0.02780 -0.02653 -1.43200 D39 2.50510 0.00411 0.00000 -0.18928 -0.19278 2.31232 D40 -1.78800 0.00365 0.00000 -0.18842 -0.19218 -1.98018 D41 0.24527 0.00138 0.00000 -0.19356 -0.19686 0.04840 D42 0.51595 -0.00012 0.00000 0.05197 0.05183 0.56778 D43 -2.81132 0.00041 0.00000 0.03973 0.03950 -2.77182 D44 -2.93956 -0.00060 0.00000 0.01253 0.01246 -2.92710 D45 0.01635 -0.00008 0.00000 0.00030 0.00013 0.01648 D46 0.52032 0.00034 0.00000 -0.03919 -0.03776 0.48256 D47 -1.40042 0.00046 0.00000 -0.03721 -0.03590 -1.43633 D48 2.89336 0.00210 0.00000 -0.04004 -0.03949 2.85387 D49 -1.91390 0.00597 0.00000 0.03214 0.03333 -1.88057 D50 1.77862 0.00349 0.00000 -0.02450 -0.02356 1.75506 D51 0.04824 0.00324 0.00000 -0.01325 -0.01365 0.03459 D52 -2.54242 0.00077 0.00000 -0.06989 -0.07055 -2.61296 D53 -3.09520 -0.00050 0.00000 0.01482 0.01488 -3.08032 D54 0.59732 -0.00298 0.00000 -0.04182 -0.04201 0.55531 D55 1.66159 0.00257 0.00000 0.02760 0.02795 1.68954 D56 0.01583 -0.00512 0.00000 0.02447 0.02455 0.04038 D57 -3.12424 -0.00206 0.00000 0.00144 0.00128 -3.12296 D58 -0.08962 -0.00010 0.00000 -0.00260 -0.00210 -0.09172 D59 -2.81194 0.00025 0.00000 0.01009 0.01033 -2.80160 D60 2.46207 0.00090 0.00000 0.06128 0.06164 2.52371 D61 -0.26025 0.00126 0.00000 0.07396 0.07408 -0.18617 D62 1.22098 -0.00122 0.00000 0.03884 0.03917 1.26015 D63 0.10371 -0.00318 0.00000 0.01779 0.01744 0.12116 D64 -3.04337 0.00186 0.00000 0.00193 0.00176 -3.04161 D65 -2.30960 -0.00103 0.00000 0.02896 0.02951 -2.28009 D66 2.85632 -0.00299 0.00000 0.00791 0.00778 2.86410 D67 -0.29076 0.00206 0.00000 -0.00795 -0.00790 -0.29867 D68 -1.38651 -0.00480 0.00000 -0.06536 -0.06479 -1.45130 D69 -0.07094 0.00470 0.00000 -0.02577 -0.02570 -0.09663 D70 3.07507 0.00065 0.00000 -0.01304 -0.01310 3.06197 Item Value Threshold Converged? Maximum Force 0.010735 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.311182 0.001800 NO RMS Displacement 0.042689 0.001200 NO Predicted change in Energy=-2.411002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579933 2.367068 0.822107 2 6 0 0.593041 3.118122 0.872649 3 6 0 1.608833 2.734416 1.883130 4 6 0 1.851649 1.237497 1.933222 5 6 0 0.784874 0.437332 1.236763 6 6 0 -0.479161 0.984756 1.034288 7 1 0 2.545120 3.327119 1.693189 8 1 0 0.623248 4.156632 0.510062 9 1 0 -1.522625 2.805494 0.466002 10 1 0 2.849378 1.004978 1.476076 11 1 0 1.813021 0.889182 3.002216 12 1 0 0.946095 -0.651687 1.208270 13 1 0 -1.349134 0.335514 0.856131 14 1 0 1.231151 3.080187 2.887803 15 6 0 3.015809 2.429137 -0.753412 16 6 0 1.538707 2.206313 -0.888153 17 6 0 1.353713 0.829668 -0.841728 18 6 0 2.692830 0.184522 -0.810011 19 8 0 3.675982 1.186716 -0.676386 20 1 0 0.911936 2.918168 -1.430630 21 1 0 0.490950 0.280004 -1.191074 22 8 0 3.083025 -0.970353 -0.854478 23 8 0 3.709475 3.430062 -0.677613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393738 0.000000 3 C 2.459961 1.483285 0.000000 4 C 2.902256 2.499131 1.517312 0.000000 5 C 2.399691 2.712198 2.524539 1.504436 0.000000 6 C 1.402128 2.393115 2.853342 2.510903 1.392283 7 H 3.383258 2.127810 1.124281 2.214731 3.414331 8 H 2.178888 1.100402 2.208934 3.472132 3.793074 9 H 1.098952 2.176957 3.437925 3.999633 3.395116 10 H 3.747417 3.149691 2.166934 1.121834 2.154454 11 H 3.558546 3.315355 2.167703 1.124973 2.092386 12 H 3.404520 3.801151 3.515729 2.216890 1.101256 13 H 2.172565 3.393409 3.944493 3.495527 2.170078 14 H 2.838250 2.114112 1.127639 2.166044 3.147981 15 C 3.926254 2.998096 3.004020 3.161214 3.592375 16 C 2.727538 2.196839 2.822024 2.999449 2.865803 17 C 2.978411 2.958840 3.334367 2.848616 2.190350 18 C 4.258907 3.980762 3.863939 3.056415 2.809536 19 O 4.663853 3.954031 3.635878 3.184466 3.546861 20 H 2.757573 2.333832 3.391229 3.875979 3.644952 21 H 3.091200 3.510597 4.089564 3.539706 2.450619 22 O 5.231307 5.089069 4.836637 3.763265 3.411212 23 O 4.666704 3.494678 3.384380 3.882694 4.601582 6 7 8 9 10 6 C 0.000000 7 H 3.881634 0.000000 8 H 3.398664 2.404469 0.000000 9 H 2.174133 4.280727 2.536195 0.000000 10 H 3.357790 2.352030 3.977657 4.834926 0.000000 11 H 3.022577 2.862352 4.278156 4.607729 1.848391 12 H 2.177054 4.315428 4.869461 4.312498 2.537468 13 H 1.100049 4.981524 4.314046 2.506611 4.296512 14 H 3.278951 1.792929 2.679913 3.677479 2.986323 15 C 4.182932 2.648353 3.210133 4.714445 2.650763 16 C 3.042987 2.988712 2.568426 3.400662 2.958148 17 C 2.627340 3.752667 3.664642 3.726576 2.764048 18 C 3.755442 4.020416 4.669413 5.125209 2.433896 19 O 4.498045 3.387485 4.421227 5.563363 2.312876 20 H 3.427689 3.548629 2.320220 3.088203 3.982827 21 H 2.527850 4.671562 4.235517 3.630218 3.633381 22 O 4.480966 5.024760 5.847944 6.100221 3.063986 23 O 5.143422 2.643297 3.385745 5.391920 3.355469 11 12 13 14 15 11 H 0.000000 12 H 2.518745 0.000000 13 H 3.861535 2.523221 0.000000 14 H 2.269839 4.102313 4.280046 0.000000 15 C 4.233545 4.198022 5.101628 4.106984 0.000000 16 C 4.116437 3.593653 3.857724 3.887942 1.499879 17 C 3.871746 2.561847 3.229907 4.357667 2.308389 18 C 3.975385 2.797104 4.374506 4.918863 2.268439 19 O 4.134159 3.792617 5.322119 4.718673 1.409032 20 H 4.957707 4.439462 4.124538 4.333245 2.263637 21 H 4.438766 2.613820 2.753187 5.002615 3.344433 22 O 4.465968 2.987131 4.927018 5.817300 3.401656 23 O 4.857340 5.277641 6.125204 4.356225 1.220151 16 17 18 19 20 16 C 0.000000 17 C 1.389794 0.000000 18 C 2.329323 1.486759 0.000000 19 O 2.377471 2.355367 1.410261 0.000000 20 H 1.092639 2.214453 3.321079 3.347650 0.000000 21 H 2.213644 1.080987 2.236650 3.351337 2.682261 22 O 3.532317 2.496149 1.219822 2.244162 4.490676 23 O 2.500824 3.512633 3.403619 2.243596 2.941988 21 22 23 21 H 0.000000 22 O 2.897506 0.000000 23 O 4.532704 4.448300 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 -2.432888 0.026545 -0.808516 2 6 0 -1.729914 1.101056 -0.266523 3 6 0 -1.356187 1.021817 1.166720 4 6 0 -0.778706 -0.328034 1.549671 5 6 0 -1.036893 -1.398813 0.524927 6 6 0 -2.087169 -1.262574 -0.378850 7 1 0 -0.669637 1.879345 1.406096 8 1 0 -1.796107 2.107776 -0.705860 9 1 0 -3.114391 0.162449 -1.659857 10 1 0 0.326589 -0.228916 1.714013 11 1 0 -1.287563 -0.700406 2.481319 12 1 0 -0.594245 -2.383820 0.740771 13 1 0 -2.507788 -2.143337 -0.886240 14 1 0 -2.291490 1.206622 1.768903 15 6 0 1.265015 1.237613 -0.284785 16 6 0 0.219622 0.573888 -1.131106 17 6 0 0.424668 -0.793435 -0.989995 18 6 0 1.653287 -0.994765 -0.177336 19 8 0 2.091313 0.257731 0.300393 20 1 0 -0.184757 1.072316 -2.015361 21 1 0 0.074342 -1.572605 -1.652339 22 8 0 2.305303 -1.971340 0.153032 23 8 0 1.503390 2.401207 -0.005511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410946 0.8584196 0.6596817 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 469.6514980348 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003812 0.003133 -0.000219 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.450996633671E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.004687098 0.003071829 -0.004623688 2 6 -0.011548128 -0.000346604 0.006388918 3 6 0.003823831 0.005282312 0.001301285 4 6 -0.011065149 -0.006356842 -0.004546470 5 6 -0.000662161 0.005919065 0.006343924 6 6 0.004916013 -0.003651867 -0.000167799 7 1 0.003174539 -0.005604971 0.000038554 8 1 -0.000878430 0.000437295 0.000376645 9 1 0.000165748 -0.000196584 -0.000598297 10 1 0.001279112 -0.001789469 0.005601818 11 1 0.006223043 0.001126654 0.000184740 12 1 -0.000520474 -0.000001921 0.000627860 13 1 -0.000049392 0.000159865 0.000806528 14 1 -0.000182825 -0.000203151 0.000080541 15 6 -0.005669509 0.007606877 0.003897432 16 6 0.008090897 0.007567481 -0.009463988 17 6 0.001374068 -0.007983348 -0.003600284 18 6 -0.000106415 -0.002372695 0.007585015 19 8 -0.000968734 0.001083294 -0.005475578 20 1 0.000890364 0.001774463 0.000396556 21 1 -0.006409006 -0.004620424 -0.003791300 22 8 0.001440096 0.001023499 -0.000419250 23 8 0.001995413 -0.001924759 -0.000943162 ------------------------------------------------------------------- Cartesian Forces: Max 0.011548128 RMS 0.004295058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013634600 RMS 0.003154662 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08992 0.00447 0.00689 0.00992 0.01060 Eigenvalues --- 0.01359 0.01524 0.01808 0.02074 0.02344 Eigenvalues --- 0.02510 0.02898 0.03205 0.03330 0.03823 Eigenvalues --- 0.04222 0.04647 0.05637 0.06093 0.07109 Eigenvalues --- 0.07488 0.07841 0.08623 0.09090 0.09593 Eigenvalues --- 0.09743 0.10103 0.11008 0.11130 0.11274 Eigenvalues --- 0.11545 0.12382 0.15400 0.17545 0.18042 Eigenvalues --- 0.18215 0.20488 0.20966 0.22838 0.23871 Eigenvalues --- 0.26534 0.29843 0.31543 0.33111 0.34232 Eigenvalues --- 0.34556 0.35488 0.36240 0.36631 0.36991 Eigenvalues --- 0.37289 0.43276 0.44292 0.47356 0.51369 Eigenvalues --- 0.56021 0.57815 0.63483 0.77176 0.83282 Eigenvalues --- 1.18340 1.21437 2.61152 Eigenvectors required to have negative eigenvalues: D59 D50 D66 R15 D60 1 -0.23472 -0.22668 0.22175 0.21047 0.19682 D27 D67 R20 D52 D65 1 0.19240 0.19188 -0.18784 -0.18164 0.17851 RFO step: Lambda0=1.958377535D-04 Lambda=-3.00906874D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02681180 RMS(Int)= 0.00049043 Iteration 2 RMS(Cart)= 0.00070200 RMS(Int)= 0.00021507 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00021507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00560 0.00000 -0.00185 -0.00190 2.63188 R2 2.64964 0.00194 0.00000 -0.00221 -0.00219 2.64745 R3 2.07672 -0.00003 0.00000 -0.00023 -0.00023 2.07649 R4 2.80300 0.00263 0.00000 0.01172 0.01163 2.81464 R5 2.07946 0.00026 0.00000 0.00111 0.00111 2.08057 R6 2.86730 0.00159 0.00000 -0.00436 -0.00438 2.86293 R7 2.12458 -0.00020 0.00000 -0.02338 -0.02338 2.10120 R8 2.13093 0.00007 0.00000 -0.00073 -0.00073 2.13020 R9 2.84297 -0.00676 0.00000 -0.01587 -0.01580 2.82717 R10 2.11996 0.00127 0.00000 -0.01184 -0.01187 2.10808 R11 2.12589 -0.00039 0.00000 -0.00015 -0.00015 2.12574 R12 2.63103 -0.00395 0.00000 -0.00424 -0.00417 2.62687 R13 2.08107 -0.00009 0.00000 0.00116 0.00116 2.08224 R14 2.07879 -0.00019 0.00000 -0.00080 -0.00080 2.07799 R15 5.00466 0.00433 0.00000 -0.01371 -0.01345 4.99121 R16 4.59940 0.00681 0.00000 -0.03694 -0.03724 4.56216 R17 2.83436 -0.00275 0.00000 -0.02257 -0.02269 2.81167 R18 2.66268 0.00041 0.00000 -0.00162 -0.00186 2.66083 R19 2.30575 -0.00050 0.00000 -0.00161 -0.00161 2.30415 R20 2.62633 0.01363 0.00000 0.04189 0.04196 2.66829 R21 2.06479 0.00045 0.00000 0.00124 0.00124 2.06602 R22 2.80957 0.00044 0.00000 0.00622 0.00638 2.81595 R23 2.04277 0.00869 0.00000 0.02559 0.02559 2.06836 R24 2.66501 0.00128 0.00000 0.00097 0.00115 2.66616 R25 2.30513 -0.00049 0.00000 -0.00102 -0.00102 2.30411 A1 2.05476 -0.00098 0.00000 -0.00144 -0.00166 2.05310 A2 2.11613 0.00051 0.00000 0.00163 0.00144 2.11756 A3 2.09902 0.00059 0.00000 0.00538 0.00521 2.10423 A4 2.05066 0.00070 0.00000 0.01067 0.01065 2.06131 A5 2.11732 -0.00041 0.00000 -0.00698 -0.00696 2.11036 A6 2.03735 0.00053 0.00000 -0.00660 -0.00659 2.03076 A7 1.96849 0.00003 0.00000 -0.00563 -0.00558 1.96291 A8 1.89531 0.00436 0.00000 0.00920 0.00909 1.90440 A9 1.87367 -0.00164 0.00000 -0.01032 -0.01037 1.86330 A10 1.97404 -0.00391 0.00000 -0.00788 -0.00793 1.96611 A11 1.90360 0.00013 0.00000 -0.00063 -0.00073 1.90288 A12 1.84190 0.00116 0.00000 0.01643 0.01658 1.85848 A13 1.97791 -0.00077 0.00000 0.00105 0.00093 1.97885 A14 1.91066 0.00166 0.00000 0.00315 0.00290 1.91356 A15 1.90851 0.00150 0.00000 0.02239 0.02241 1.93093 A16 1.90896 0.00104 0.00000 -0.00316 -0.00284 1.90612 A17 1.82438 -0.00324 0.00000 -0.00130 -0.00142 1.82296 A18 1.93220 -0.00040 0.00000 -0.02326 -0.02332 1.90888 A19 2.09667 0.00215 0.00000 0.01097 0.01094 2.10761 A20 2.01987 -0.00083 0.00000 -0.00700 -0.00717 2.01270 A21 2.11527 -0.00120 0.00000 0.00366 0.00355 2.11881 A22 2.06563 0.00112 0.00000 -0.00582 -0.00572 2.05991 A23 2.09498 -0.00047 0.00000 0.00263 0.00256 2.09754 A24 2.10540 -0.00052 0.00000 0.00393 0.00390 2.10930 A25 1.69646 0.00832 0.00000 0.01395 0.01350 1.70996 A26 1.52912 0.01006 0.00000 0.01177 0.01182 1.54094 A27 1.90895 -0.00577 0.00000 -0.04367 -0.04395 1.86500 A28 1.33409 -0.00140 0.00000 0.03999 0.03988 1.37398 A29 1.91275 -0.00206 0.00000 -0.00498 -0.00522 1.90753 A30 2.32860 0.00346 0.00000 0.01149 0.01116 2.33975 A31 2.04156 -0.00130 0.00000 -0.00605 -0.00567 2.03590 A32 1.84964 0.00206 0.00000 0.00445 0.00440 1.85404 A33 2.10916 -0.00311 0.00000 -0.01831 -0.01828 2.09088 A34 2.19637 0.00191 0.00000 0.00894 0.00888 2.20526 A35 1.88667 -0.00381 0.00000 -0.00455 -0.00468 1.88199 A36 2.21319 0.00254 0.00000 0.01282 0.01232 2.22551 A37 2.10031 0.00143 0.00000 0.01050 0.01004 2.11036 A38 1.50244 0.00941 0.00000 0.01741 0.01766 1.52010 A39 1.18813 -0.00156 0.00000 0.04185 0.04196 1.23009 A40 1.91008 -0.00402 0.00000 -0.01548 -0.01545 1.89463 A41 1.89818 -0.00002 0.00000 -0.01193 -0.01241 1.88577 A42 2.34362 -0.00017 0.00000 0.00922 0.00888 2.35250 A43 2.04122 0.00029 0.00000 0.00358 0.00330 2.04451 A44 1.87005 0.00435 0.00000 0.02128 0.02157 1.89162 A45 3.19998 -0.00127 0.00000 -0.02149 -0.02217 3.17782 A46 4.41620 -0.00953 0.00000 -0.01655 -0.01687 4.39933 D1 -0.65615 0.00282 0.00000 0.02063 0.02065 -0.63550 D2 2.91263 0.00056 0.00000 0.02964 0.02960 2.94222 D3 2.65945 0.00194 0.00000 -0.01612 -0.01602 2.64343 D4 -0.05496 -0.00033 0.00000 -0.00711 -0.00707 -0.06203 D5 -0.03756 -0.00034 0.00000 -0.01551 -0.01542 -0.05298 D6 -2.98236 -0.00102 0.00000 -0.02012 -0.02004 -3.00240 D7 2.93181 0.00053 0.00000 0.02048 0.02057 2.95238 D8 -0.01299 -0.00015 0.00000 0.01587 0.01595 0.00296 D9 0.79185 -0.00211 0.00000 -0.01679 -0.01678 0.77507 D10 2.99417 -0.00384 0.00000 -0.02410 -0.02422 2.96995 D11 -1.30546 -0.00120 0.00000 -0.00571 -0.00577 -1.31123 D12 -2.75724 -0.00018 0.00000 -0.02573 -0.02566 -2.78291 D13 -0.55493 -0.00192 0.00000 -0.03304 -0.03311 -0.58803 D14 1.42863 0.00073 0.00000 -0.01465 -0.01465 1.41398 D15 -0.26639 0.00040 0.00000 0.00980 0.00981 -0.25658 D16 1.86971 0.00242 0.00000 0.00877 0.00893 1.87864 D17 -2.29389 0.00392 0.00000 -0.00384 -0.00389 -2.29777 D18 -2.42580 -0.00240 0.00000 0.00814 0.00824 -2.41756 D19 -0.28970 -0.00037 0.00000 0.00711 0.00736 -0.28234 D20 1.82989 0.00112 0.00000 -0.00550 -0.00546 1.82443 D21 1.81363 -0.00155 0.00000 -0.00712 -0.00709 1.80654 D22 -2.33345 0.00047 0.00000 -0.00815 -0.00797 -2.34142 D23 -0.21386 0.00197 0.00000 -0.02076 -0.02079 -0.23465 D24 -1.05978 -0.00073 0.00000 0.04591 0.04619 -1.01359 D25 1.13932 -0.00016 0.00000 0.03992 0.04012 1.17944 D26 -3.06416 -0.00143 0.00000 0.04534 0.04544 -3.01872 D27 -0.38267 0.00149 0.00000 -0.00636 -0.00646 -0.38913 D28 3.09368 0.00136 0.00000 -0.03091 -0.03091 3.06276 D29 -2.51971 -0.00088 0.00000 -0.00883 -0.00876 -2.52847 D30 0.95664 -0.00101 0.00000 -0.03338 -0.03321 0.92342 D31 1.69392 0.00084 0.00000 0.02054 0.02043 1.71435 D32 -1.11292 0.00071 0.00000 -0.00401 -0.00402 -1.11694 D33 -1.03904 0.00013 0.00000 -0.03279 -0.03291 -1.07195 D34 0.95164 -0.00173 0.00000 -0.06243 -0.06216 0.88949 D35 2.98023 -0.00373 0.00000 -0.04723 -0.04727 2.93295 D36 0.83192 0.00153 0.00000 -0.02416 -0.02419 0.80772 D37 2.82260 -0.00033 0.00000 -0.05380 -0.05344 2.76916 D38 -1.43200 -0.00232 0.00000 -0.03861 -0.03856 -1.47056 D39 2.31232 0.00691 0.00000 -0.00371 -0.00385 2.30847 D40 -1.98018 0.00505 0.00000 -0.03335 -0.03310 -2.01328 D41 0.04840 0.00306 0.00000 -0.01815 -0.01821 0.03019 D42 0.56778 -0.00064 0.00000 0.01046 0.01051 0.57830 D43 -2.77182 0.00005 0.00000 0.01494 0.01500 -2.75682 D44 -2.92710 -0.00038 0.00000 0.03443 0.03452 -2.89259 D45 0.01648 0.00031 0.00000 0.03890 0.03900 0.05548 D46 0.48256 0.00166 0.00000 -0.04629 -0.04673 0.43583 D47 -1.43633 0.00072 0.00000 -0.04158 -0.04168 -1.47800 D48 2.85387 0.00189 0.00000 -0.05087 -0.05013 2.80374 D49 -1.88057 0.00573 0.00000 0.03399 0.03409 -1.84648 D50 1.75506 0.00341 0.00000 0.03885 0.03899 1.79405 D51 0.03459 0.00307 0.00000 -0.00864 -0.00881 0.02578 D52 -2.61296 0.00075 0.00000 -0.00379 -0.00391 -2.61687 D53 -3.08032 -0.00122 0.00000 -0.03089 -0.03107 -3.11139 D54 0.55531 -0.00354 0.00000 -0.02603 -0.02617 0.52914 D55 1.68954 0.00288 0.00000 -0.01776 -0.01753 1.67201 D56 0.04038 -0.00546 0.00000 -0.01233 -0.01225 0.02813 D57 -3.12296 -0.00188 0.00000 0.00610 0.00594 -3.11702 D58 -0.09172 0.00055 0.00000 0.02518 0.02531 -0.06640 D59 -2.80160 0.00008 0.00000 -0.02275 -0.02267 -2.82427 D60 2.52371 0.00117 0.00000 0.00985 0.00982 2.53354 D61 -0.18617 0.00071 0.00000 -0.03809 -0.03816 -0.22434 D62 1.26015 -0.00210 0.00000 0.01926 0.01907 1.27922 D63 0.12116 -0.00423 0.00000 -0.03581 -0.03542 0.08574 D64 -3.04161 0.00179 0.00000 0.01819 0.01840 -3.02322 D65 -2.28009 -0.00122 0.00000 0.06454 0.06427 -2.21582 D66 2.86410 -0.00336 0.00000 0.00947 0.00979 2.87389 D67 -0.29867 0.00266 0.00000 0.06347 0.06360 -0.23507 D68 -1.45130 -0.00480 0.00000 -0.01653 -0.01544 -1.46674 D69 -0.09663 0.00547 0.00000 0.02777 0.02777 -0.06887 D70 3.06197 0.00064 0.00000 -0.01572 -0.01527 3.04670 Item Value Threshold Converged? Maximum Force 0.013635 0.000450 NO RMS Force 0.003155 0.000300 NO Maximum Displacement 0.107941 0.001800 NO RMS Displacement 0.026792 0.001200 NO Predicted change in Energy=-1.509997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568531 2.374725 0.801300 2 6 0 0.610624 3.112612 0.870681 3 6 0 1.624539 2.720937 1.889013 4 6 0 1.839153 1.222292 1.945694 5 6 0 0.771251 0.442733 1.245611 6 6 0 -0.485991 0.994913 1.029382 7 1 0 2.565994 3.281464 1.699773 8 1 0 0.646131 4.156293 0.521899 9 1 0 -1.506574 2.828225 0.452244 10 1 0 2.830265 0.968390 1.501079 11 1 0 1.802418 0.856503 3.008821 12 1 0 0.935759 -0.645827 1.199804 13 1 0 -1.361955 0.352808 0.857422 14 1 0 1.236726 3.074639 2.886610 15 6 0 2.990189 2.460424 -0.774509 16 6 0 1.527799 2.214781 -0.896302 17 6 0 1.357048 0.814196 -0.842006 18 6 0 2.709565 0.191663 -0.781561 19 8 0 3.663322 1.226893 -0.685641 20 1 0 0.901773 2.923135 -1.445499 21 1 0 0.485804 0.235950 -1.165366 22 8 0 3.131790 -0.951345 -0.825293 23 8 0 3.680887 3.464441 -0.734733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392730 0.000000 3 C 2.472355 1.489441 0.000000 4 C 2.904252 2.497649 1.514995 0.000000 5 C 2.392701 2.700857 2.516403 1.496076 0.000000 6 C 1.400969 2.390063 2.858752 2.509507 1.390078 7 H 3.384475 2.130581 1.111907 2.197490 3.389064 8 H 2.174271 1.100990 2.210549 3.472586 3.785491 9 H 1.098830 2.176808 3.446692 4.000413 3.392417 10 H 3.744233 3.149904 2.162334 1.115550 2.140355 11 H 3.577645 3.328970 2.182137 1.124895 2.084088 12 H 3.397856 3.786806 3.504929 2.205071 1.101873 13 H 2.172744 3.392309 3.948590 3.491050 2.170102 14 H 2.845584 2.111259 1.127254 2.163199 3.136315 15 C 3.892943 2.965524 3.004533 3.202712 3.616027 16 C 2.702227 2.183928 2.832585 3.026371 2.881026 17 C 2.973812 2.961953 3.341509 2.858364 2.199838 18 C 4.244658 3.958207 3.834903 3.042653 2.815941 19 O 4.630020 3.911143 3.607997 3.201802 3.564928 20 H 2.740557 2.342085 3.417930 3.907907 3.662172 21 H 3.090914 3.526507 4.098916 3.533146 2.436606 22 O 5.234588 5.074284 4.808837 3.751530 3.435730 23 O 4.648056 3.482478 3.415466 3.950178 4.638800 6 7 8 9 10 6 C 0.000000 7 H 3.871996 0.000000 8 H 3.396110 2.416316 0.000000 9 H 2.176169 4.283405 2.530367 0.000000 10 H 3.349740 2.336584 3.986472 4.833965 0.000000 11 H 3.028886 2.859561 4.290733 4.623116 1.828189 12 H 2.177715 4.281500 4.858374 4.311945 2.507113 13 H 1.099627 4.971454 4.314102 2.512523 4.285784 14 H 3.277547 1.793965 2.666577 3.675942 2.982506 15 C 4.181576 2.641234 3.170371 4.675583 2.725810 16 C 3.041659 2.992535 2.560879 3.376730 2.999558 17 C 2.632783 3.742940 3.679029 3.732523 2.772038 18 C 3.759828 3.965413 4.655648 5.123433 2.414191 19 O 4.495767 3.334005 4.375269 5.530540 2.354262 20 H 3.430593 3.576418 2.335955 3.067665 4.027708 21 H 2.517405 4.670264 4.271025 3.647755 3.625313 22 O 4.507336 4.961124 5.837927 6.118143 3.031222 23 O 5.154954 2.683894 3.356713 5.359425 3.457265 11 12 13 14 15 11 H 0.000000 12 H 2.506120 0.000000 13 H 3.859466 2.528633 0.000000 14 H 2.292393 4.096066 4.275407 0.000000 15 C 4.277494 4.215138 5.103567 4.105567 0.000000 16 C 4.143709 3.595449 3.859166 3.890309 1.487871 17 C 3.876728 2.545219 3.239430 4.361956 2.319865 18 C 3.953724 2.788116 4.391982 4.892472 2.286061 19 O 4.153216 3.808094 5.329021 4.697180 1.408050 20 H 4.992304 4.442552 4.127285 4.347679 2.241832 21 H 4.420678 2.563985 2.742177 5.004053 3.372388 22 O 4.442519 3.002817 4.972533 5.794655 3.415084 23 O 4.933983 5.307774 6.135753 4.386341 1.219301 16 17 18 19 20 16 C 0.000000 17 C 1.412000 0.000000 18 C 2.345793 1.490136 0.000000 19 O 2.362363 2.348120 1.410870 0.000000 20 H 1.093293 2.240335 3.342135 3.328780 0.000000 21 H 2.252537 1.094530 2.257074 3.362845 2.733581 22 O 3.549955 2.503422 1.219284 2.246497 4.513228 23 O 2.494703 3.526405 3.414196 2.238156 2.919191 21 22 23 21 H 0.000000 22 O 2.920028 0.000000 23 O 4.562582 4.450716 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 -2.411646 0.097582 -0.820396 2 6 0 -1.693090 1.130539 -0.223424 3 6 0 -1.327555 0.991693 1.213774 4 6 0 -0.800147 -0.389076 1.546229 5 6 0 -1.078941 -1.403146 0.482190 6 6 0 -2.113118 -1.213494 -0.427111 7 1 0 -0.614686 1.799796 1.487866 8 1 0 -1.745369 2.157277 -0.617448 9 1 0 -3.092806 0.287226 -1.661517 10 1 0 0.299793 -0.337304 1.724845 11 1 0 -1.308213 -0.797338 2.463061 12 1 0 -0.642078 -2.399837 0.655052 13 1 0 -2.557854 -2.065663 -0.961151 14 1 0 -2.267155 1.179026 1.807711 15 6 0 1.269968 1.239544 -0.275743 16 6 0 0.225729 0.602430 -1.122744 17 6 0 0.420050 -0.791346 -1.007110 18 6 0 1.632693 -1.015102 -0.170489 19 8 0 2.079599 0.239280 0.295723 20 1 0 -0.162919 1.132265 -1.996539 21 1 0 0.044226 -1.574226 -1.673332 22 8 0 2.289188 -1.992435 0.146506 23 8 0 1.544139 2.393285 0.007821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342217 0.8588701 0.6603954 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 469.4976586435 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011332 0.000900 0.006844 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.461989632338E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 0.002396731 0.002564137 0.000110763 2 6 -0.006148349 0.001661607 0.005342336 3 6 -0.006547651 0.002020758 0.000432791 4 6 -0.009492475 -0.006009538 -0.001743412 5 6 -0.000371473 -0.000206282 0.001459357 6 6 0.002215780 -0.002340848 -0.001038968 7 1 0.008351048 -0.000679860 -0.001020134 8 1 -0.000381608 0.000305768 0.000200999 9 1 0.000411163 -0.000461742 -0.001445252 10 1 0.005706794 -0.001928174 0.002750902 11 1 0.004911349 0.003004253 0.001503161 12 1 -0.001749831 -0.000551931 0.001729021 13 1 -0.000055300 -0.000064735 0.000359232 14 1 0.000596456 0.000278631 0.000578626 15 6 -0.002614851 0.001032278 0.002661732 16 6 -0.002192906 -0.013405971 -0.008387353 17 6 -0.000923281 0.006892985 -0.000516930 18 6 -0.005341394 0.007321357 0.000140880 19 8 0.005031066 -0.002713743 -0.002218398 20 1 -0.000615193 -0.000548087 0.000125564 21 1 0.002722532 0.002065853 -0.002581469 22 8 0.001116614 0.001121038 0.001624810 23 8 0.002974782 0.000642247 -0.000068257 ------------------------------------------------------------------- Cartesian Forces: Max 0.013405971 RMS 0.003619245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009233524 RMS 0.002461324 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08806 -0.00862 0.00740 0.00828 0.01156 Eigenvalues --- 0.01369 0.01746 0.01785 0.02150 0.02399 Eigenvalues --- 0.02501 0.02821 0.03211 0.03520 0.03669 Eigenvalues --- 0.04351 0.04706 0.05617 0.06356 0.07114 Eigenvalues --- 0.07498 0.07786 0.08622 0.09055 0.09735 Eigenvalues --- 0.09979 0.10118 0.11008 0.11030 0.11327 Eigenvalues --- 0.11563 0.12375 0.15642 0.17826 0.18042 Eigenvalues --- 0.18242 0.20453 0.21157 0.22899 0.23953 Eigenvalues --- 0.26695 0.30160 0.31553 0.33474 0.34281 Eigenvalues --- 0.34600 0.35488 0.36272 0.36641 0.37067 Eigenvalues --- 0.37298 0.43351 0.44370 0.47355 0.51358 Eigenvalues --- 0.56087 0.57927 0.63573 0.77170 0.83374 Eigenvalues --- 1.18347 1.21439 2.61420 Eigenvectors required to have negative eigenvalues: D67 D59 D65 D66 D60 1 0.25962 -0.25918 0.24088 0.23658 0.20278 R15 D50 R20 D52 D54 1 0.20108 -0.19328 -0.18706 -0.17753 -0.17640 RFO step: Lambda0=4.134212037D-04 Lambda=-9.91682287D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.08138673 RMS(Int)= 0.00366916 Iteration 2 RMS(Cart)= 0.00477099 RMS(Int)= 0.00127948 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00127946 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63188 -0.00280 0.00000 0.00353 0.00374 2.63562 R2 2.64745 0.00221 0.00000 -0.00348 -0.00314 2.64431 R3 2.07649 -0.00008 0.00000 -0.00062 -0.00062 2.07587 R4 2.81464 -0.00013 0.00000 0.00308 0.00305 2.81769 R5 2.08057 0.00021 0.00000 0.00087 0.00087 2.08144 R6 2.86293 0.00285 0.00000 0.00472 0.00557 2.86850 R7 2.10120 0.00590 0.00000 0.04861 0.04847 2.14967 R8 2.13020 0.00039 0.00000 0.00052 0.00052 2.13072 R9 2.82717 -0.00037 0.00000 0.00622 0.00597 2.83315 R10 2.10808 0.00513 0.00000 -0.00672 -0.00648 2.10160 R11 2.12574 0.00028 0.00000 0.00247 0.00247 2.12822 R12 2.62687 -0.00134 0.00000 0.00370 0.00382 2.63069 R13 2.08224 0.00021 0.00000 -0.00148 -0.00148 2.08076 R14 2.07799 0.00003 0.00000 -0.00033 -0.00033 2.07767 R15 4.99121 0.00404 0.00000 -0.01732 -0.01806 4.97315 R16 4.56216 0.00455 0.00000 -0.03152 -0.03054 4.53162 R17 2.81167 0.00455 0.00000 0.01253 0.01194 2.82360 R18 2.66083 -0.00112 0.00000 -0.00420 -0.00547 2.65536 R19 2.30415 0.00221 0.00000 0.00395 0.00395 2.30810 R20 2.66829 -0.00923 0.00000 -0.05539 -0.05609 2.61220 R21 2.06602 -0.00007 0.00000 0.00287 0.00287 2.06889 R22 2.81595 -0.00214 0.00000 -0.00910 -0.00893 2.80702 R23 2.06836 -0.00250 0.00000 -0.03742 -0.03742 2.03094 R24 2.66616 -0.00120 0.00000 0.00628 0.00700 2.67316 R25 2.30411 -0.00072 0.00000 0.00139 0.00139 2.30550 A1 2.05310 0.00009 0.00000 -0.00353 -0.00355 2.04955 A2 2.11756 0.00003 0.00000 0.00166 0.00167 2.11923 A3 2.10423 -0.00015 0.00000 0.00273 0.00269 2.10692 A4 2.06131 -0.00006 0.00000 -0.00812 -0.00837 2.05294 A5 2.11036 0.00012 0.00000 -0.00198 -0.00193 2.10842 A6 2.03076 0.00045 0.00000 -0.00158 -0.00182 2.02894 A7 1.96291 0.00125 0.00000 0.01092 0.01055 1.97346 A8 1.90440 0.00154 0.00000 0.01012 0.01053 1.91493 A9 1.86330 -0.00153 0.00000 -0.01763 -0.01777 1.84554 A10 1.96611 -0.00225 0.00000 -0.01438 -0.01533 1.95078 A11 1.90288 0.00005 0.00000 0.00039 0.00100 1.90388 A12 1.85848 0.00094 0.00000 0.01020 0.01086 1.86934 A13 1.97885 -0.00106 0.00000 -0.01116 -0.01127 1.96757 A14 1.91356 -0.00025 0.00000 0.02016 0.02051 1.93407 A15 1.93093 0.00021 0.00000 -0.03006 -0.02864 1.90229 A16 1.90612 0.00219 0.00000 -0.00164 -0.00234 1.90378 A17 1.82296 -0.00202 0.00000 0.02064 0.01836 1.84132 A18 1.90888 0.00097 0.00000 0.00200 0.00329 1.91217 A19 2.10761 0.00009 0.00000 -0.00819 -0.00877 2.09884 A20 2.01270 0.00096 0.00000 0.01816 0.01838 2.03108 A21 2.11881 -0.00114 0.00000 -0.00765 -0.00734 2.11148 A22 2.05991 0.00110 0.00000 0.00225 0.00209 2.06199 A23 2.09754 -0.00027 0.00000 0.00304 0.00305 2.10059 A24 2.10930 -0.00070 0.00000 -0.00297 -0.00294 2.10636 A25 1.70996 0.00523 0.00000 -0.00504 -0.01137 1.69859 A26 1.54094 0.00889 0.00000 0.04482 0.04601 1.58696 A27 1.86500 -0.00348 0.00000 -0.14316 -0.14675 1.71825 A28 1.37398 -0.00255 0.00000 0.09184 0.09472 1.46869 A29 1.90753 -0.00162 0.00000 0.00136 0.00121 1.90874 A30 2.33975 0.00341 0.00000 -0.00071 -0.00403 2.33573 A31 2.03590 -0.00178 0.00000 -0.00051 0.00233 2.03823 A32 1.85404 0.00167 0.00000 0.00148 0.00068 1.85472 A33 2.09088 -0.00058 0.00000 -0.01228 -0.01242 2.07846 A34 2.20526 -0.00057 0.00000 -0.00649 -0.00590 2.19936 A35 1.88199 -0.00046 0.00000 0.01318 0.01318 1.89516 A36 2.22551 -0.00041 0.00000 -0.00993 -0.01008 2.21543 A37 2.11036 0.00048 0.00000 0.00926 0.00906 2.11941 A38 1.52010 0.00787 0.00000 0.05986 0.05934 1.57944 A39 1.23009 0.00025 0.00000 0.09233 0.09274 1.32283 A40 1.89463 -0.00503 0.00000 -0.12705 -0.12528 1.76935 A41 1.88577 0.00280 0.00000 0.00159 0.00060 1.88637 A42 2.35250 -0.00044 0.00000 0.02911 0.02962 2.38212 A43 2.04451 -0.00245 0.00000 -0.03092 -0.03044 2.01407 A44 1.89162 -0.00219 0.00000 -0.01474 -0.01474 1.87688 A45 3.17782 -0.00220 0.00000 -0.11507 -0.11735 3.06046 A46 4.39933 -0.00639 0.00000 -0.00740 -0.00510 4.39424 D1 -0.63550 0.00142 0.00000 -0.01150 -0.01184 -0.64734 D2 2.94222 -0.00001 0.00000 0.01878 0.01839 2.96062 D3 2.64343 0.00162 0.00000 -0.01879 -0.01891 2.62452 D4 -0.06203 0.00020 0.00000 0.01148 0.01132 -0.05071 D5 -0.05298 0.00004 0.00000 -0.00015 -0.00015 -0.05312 D6 -3.00240 -0.00063 0.00000 -0.01317 -0.01303 -3.01542 D7 2.95238 -0.00015 0.00000 0.00700 0.00679 2.95917 D8 0.00296 -0.00082 0.00000 -0.00602 -0.00609 -0.00313 D9 0.77507 -0.00131 0.00000 -0.00399 -0.00380 0.77127 D10 2.96995 -0.00216 0.00000 -0.00713 -0.00803 2.96191 D11 -1.31123 -0.00111 0.00000 0.00058 0.00043 -1.31080 D12 -2.78291 -0.00003 0.00000 -0.03290 -0.03260 -2.81550 D13 -0.58803 -0.00088 0.00000 -0.03604 -0.03683 -0.62486 D14 1.41398 0.00017 0.00000 -0.02833 -0.02837 1.38562 D15 -0.25658 0.00024 0.00000 0.03266 0.03255 -0.22402 D16 1.87864 0.00216 0.00000 0.03765 0.03670 1.91534 D17 -2.29777 0.00334 0.00000 0.03405 0.03546 -2.26231 D18 -2.41756 -0.00104 0.00000 0.02183 0.02231 -2.39524 D19 -0.28234 0.00088 0.00000 0.02682 0.02646 -0.25588 D20 1.82443 0.00206 0.00000 0.02322 0.02522 1.84966 D21 1.80654 -0.00086 0.00000 0.01768 0.01754 1.82408 D22 -2.34142 0.00105 0.00000 0.02267 0.02169 -2.31974 D23 -0.23465 0.00223 0.00000 0.01907 0.02045 -0.21420 D24 -1.01359 -0.00180 0.00000 0.11191 0.11179 -0.90180 D25 1.17944 -0.00063 0.00000 0.12343 0.12234 1.30178 D26 -3.01872 -0.00125 0.00000 0.12222 0.12166 -2.89705 D27 -0.38913 0.00108 0.00000 -0.04988 -0.04981 -0.43894 D28 3.06276 0.00161 0.00000 -0.05661 -0.05661 3.00615 D29 -2.52847 0.00051 0.00000 -0.06698 -0.06672 -2.59519 D30 0.92342 0.00104 0.00000 -0.07371 -0.07352 0.84990 D31 1.71435 -0.00058 0.00000 -0.07930 -0.07912 1.63523 D32 -1.11694 -0.00005 0.00000 -0.08603 -0.08592 -1.20286 D33 -1.07195 0.00032 0.00000 -0.06510 -0.06691 -1.13887 D34 0.88949 0.00109 0.00000 -0.09648 -0.09539 0.79409 D35 2.93295 -0.00239 0.00000 -0.11540 -0.11606 2.81689 D36 0.80772 0.00176 0.00000 -0.04856 -0.05079 0.75693 D37 2.76916 0.00253 0.00000 -0.07993 -0.07927 2.68989 D38 -1.47056 -0.00095 0.00000 -0.09885 -0.09993 -1.57049 D39 2.30847 0.00579 0.00000 -0.04120 -0.04093 2.26754 D40 -2.01328 0.00657 0.00000 -0.07257 -0.06941 -2.08269 D41 0.03019 0.00308 0.00000 -0.09150 -0.09007 -0.05989 D42 0.57830 -0.00100 0.00000 0.03547 0.03572 0.61402 D43 -2.75682 -0.00027 0.00000 0.04929 0.04934 -2.70749 D44 -2.89259 -0.00117 0.00000 0.04718 0.04739 -2.84520 D45 0.05548 -0.00044 0.00000 0.06099 0.06101 0.11649 D46 0.43583 -0.00123 0.00000 -0.13206 -0.13442 0.30141 D47 -1.47800 -0.00203 0.00000 -0.13647 -0.13578 -1.61378 D48 2.80374 0.00018 0.00000 -0.16963 -0.16375 2.64000 D49 -1.84648 0.00315 0.00000 0.07702 0.07990 -1.76658 D50 1.79405 0.00236 0.00000 0.10795 0.11012 1.90417 D51 0.02578 0.00250 0.00000 -0.05894 -0.05943 -0.03364 D52 -2.61687 0.00171 0.00000 -0.02801 -0.02921 -2.64608 D53 -3.11139 -0.00116 0.00000 -0.10062 -0.09985 3.07194 D54 0.52914 -0.00194 0.00000 -0.06969 -0.06964 0.45950 D55 1.67201 0.00412 0.00000 0.03522 0.03476 1.70677 D56 0.02813 -0.00391 0.00000 0.03846 0.03828 0.06640 D57 -3.11702 -0.00096 0.00000 0.07197 0.07093 -3.04609 D58 -0.06640 -0.00014 0.00000 0.05442 0.05481 -0.01159 D59 -2.82427 0.00086 0.00000 0.01621 0.01598 -2.80830 D60 2.53354 0.00078 0.00000 0.01890 0.01963 2.55316 D61 -0.22434 0.00178 0.00000 -0.01930 -0.01920 -0.24354 D62 1.27922 0.00061 0.00000 0.08787 0.08595 1.36517 D63 0.08574 -0.00207 0.00000 -0.03259 -0.03314 0.05260 D64 -3.02322 0.00145 0.00000 -0.02299 -0.02393 -3.04715 D65 -2.21582 -0.00053 0.00000 0.11793 0.11712 -2.09870 D66 2.87389 -0.00320 0.00000 -0.00254 -0.00197 2.87192 D67 -0.23507 0.00032 0.00000 0.00707 0.00724 -0.22783 D68 -1.46674 -0.00411 0.00000 -0.10689 -0.10331 -1.57004 D69 -0.06887 0.00373 0.00000 -0.00358 -0.00373 -0.07259 D70 3.04670 0.00094 0.00000 -0.01008 -0.00959 3.03711 Item Value Threshold Converged? Maximum Force 0.009234 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.316528 0.001800 NO RMS Displacement 0.081820 0.001200 NO Predicted change in Energy=-4.188020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527538 2.399032 0.785844 2 6 0 0.682140 3.089855 0.854101 3 6 0 1.664528 2.662970 1.891373 4 6 0 1.815427 1.155330 1.983056 5 6 0 0.739694 0.419274 1.242291 6 6 0 -0.496484 1.019974 1.021009 7 1 0 2.662971 3.176615 1.708841 8 1 0 0.754381 4.135558 0.515761 9 1 0 -1.447882 2.888600 0.439442 10 1 0 2.807721 0.833336 1.597719 11 1 0 1.708813 0.841072 3.059257 12 1 0 0.863129 -0.671549 1.157027 13 1 0 -1.397042 0.409133 0.863941 14 1 0 1.264694 3.053671 2.870562 15 6 0 2.916870 2.524330 -0.828046 16 6 0 1.461996 2.194860 -0.913987 17 6 0 1.372079 0.817298 -0.843025 18 6 0 2.743715 0.258568 -0.729532 19 8 0 3.653975 1.339366 -0.663753 20 1 0 0.799605 2.854706 -1.483596 21 1 0 0.542191 0.207585 -1.150556 22 8 0 3.248398 -0.852099 -0.717076 23 8 0 3.554604 3.563364 -0.902232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394710 0.000000 3 C 2.469213 1.491056 0.000000 4 C 2.910257 2.510232 1.517945 0.000000 5 C 2.394507 2.699260 2.512130 1.499237 0.000000 6 C 1.399311 2.387765 2.850779 2.507745 1.392099 7 H 3.411145 2.159120 1.137558 2.208873 3.394052 8 H 2.175266 1.101448 2.211152 3.487196 3.786665 9 H 1.098501 2.179321 3.441818 4.004517 3.395236 10 H 3.772864 3.187937 2.177311 1.112121 2.138811 11 H 3.549213 3.312672 2.164539 1.126203 2.102016 12 H 3.391195 3.777921 3.507210 2.219613 1.101091 13 H 2.172978 3.392545 3.938097 3.482697 2.169998 14 H 2.826075 2.099237 1.127531 2.166719 3.141168 15 C 3.805823 2.853674 2.997136 3.315062 3.668467 16 C 2.624758 2.129630 2.851349 3.098127 2.885127 17 C 2.960345 2.919035 3.311942 2.880548 2.215147 18 C 4.192737 3.843718 3.716845 3.004003 2.816027 19 O 4.550745 3.768275 3.498357 3.227960 3.601751 20 H 2.668202 2.352428 3.489308 3.992173 3.655869 21 H 3.113905 3.513647 4.067172 3.512673 2.410298 22 O 5.204452 4.959161 4.654929 3.657033 3.427697 23 O 4.568277 3.399995 3.491035 4.141045 4.733709 6 7 8 9 10 6 C 0.000000 7 H 3.886692 0.000000 8 H 3.395115 2.446575 0.000000 9 H 2.176039 4.312011 2.531934 0.000000 10 H 3.359345 2.350374 4.036275 4.865786 0.000000 11 H 3.008288 2.861608 4.270124 4.584815 1.828593 12 H 2.174465 4.283959 4.850911 4.304691 2.498065 13 H 1.099455 4.985631 4.316954 2.516057 4.289337 14 H 3.264739 1.822057 2.641210 3.646322 2.988469 15 C 4.163301 2.631679 3.013011 4.559636 2.959006 16 C 2.993361 3.047197 2.512212 3.283357 3.158068 17 C 2.647117 3.707398 3.638503 3.726553 2.831706 18 C 3.760720 3.803575 4.532026 5.084590 2.398031 19 O 4.490740 3.160186 4.197332 5.444825 2.467077 20 H 3.364392 3.710446 2.374880 2.958111 4.196781 21 H 2.540574 4.635622 4.272073 3.698152 3.616242 22 O 4.533182 4.739023 5.711107 6.114362 2.897096 23 O 5.155483 2.786088 3.190512 5.223051 3.776327 11 12 13 14 15 11 H 0.000000 12 H 2.573264 0.000000 13 H 3.827835 2.522329 0.000000 14 H 2.264606 4.120039 4.254991 0.000000 15 C 4.404985 4.286259 5.093792 4.085290 0.000000 16 C 4.204798 3.586648 3.811029 3.885781 1.494187 17 C 3.916856 2.544780 3.278469 4.336315 2.302295 18 C 3.970548 2.821493 4.439334 4.791741 2.274504 19 O 4.229983 3.892023 5.358354 4.597705 1.405154 20 H 5.051623 4.405837 4.039432 4.383445 2.240916 21 H 4.414164 2.490144 2.803470 4.979117 3.333230 22 O 4.415636 3.038811 5.066600 5.662267 3.394482 23 O 5.148904 5.423935 6.130851 4.442685 1.221392 16 17 18 19 20 16 C 0.000000 17 C 1.382316 0.000000 18 C 2.329390 1.485411 0.000000 19 O 2.366276 2.347711 1.414576 0.000000 20 H 1.094811 2.211128 3.329881 3.334041 0.000000 21 H 2.202559 1.074727 2.242001 3.346805 2.680377 22 O 3.537509 2.514623 1.220017 2.229317 4.508275 23 O 2.500390 3.508247 3.407205 2.238954 2.903481 21 22 23 21 H 0.000000 22 O 2.938434 0.000000 23 O 4.516364 4.429939 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 -2.352043 0.352024 -0.796230 2 6 0 -1.534613 1.229886 -0.084623 3 6 0 -1.220255 0.887216 1.332065 4 6 0 -0.860878 -0.574937 1.524712 5 6 0 -1.192544 -1.415557 0.328440 6 6 0 -2.193305 -1.016865 -0.553298 7 1 0 -0.404115 1.577188 1.721797 8 1 0 -1.489338 2.298177 -0.348999 9 1 0 -3.005767 0.706312 -1.604826 10 1 0 0.220039 -0.688468 1.760384 11 1 0 -1.476931 -0.995711 2.368372 12 1 0 -0.837952 -2.457777 0.349523 13 1 0 -2.725360 -1.755867 -1.169410 14 1 0 -2.156227 1.116994 1.917288 15 6 0 1.314949 1.202156 -0.235217 16 6 0 0.238646 0.638811 -1.105165 17 6 0 0.388337 -0.734816 -1.065936 18 6 0 1.550521 -1.059839 -0.199833 19 8 0 2.051117 0.150081 0.335444 20 1 0 -0.115036 1.223645 -1.960437 21 1 0 -0.003995 -1.447522 -1.768192 22 8 0 2.166190 -2.065236 0.114125 23 8 0 1.677918 2.336974 0.033558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2280327 0.8690375 0.6711106 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 470.2945752234 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998957 -0.036256 0.001459 0.027729 Ang= -5.23 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) = -0.459036552784E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.000575075 0.000323721 0.003125988 2 6 -0.003508559 0.002576579 0.004667463 3 6 0.007031016 0.007585634 -0.003507115 4 6 -0.014429564 -0.003270364 -0.003195284 5 6 0.000198273 0.002218664 0.002914917 6 6 0.001416584 -0.002675329 -0.000419005 7 1 -0.006957255 -0.007013421 0.001408575 8 1 -0.000077911 0.000501610 0.000304702 9 1 0.000289679 -0.000409071 -0.001589379 10 1 0.007020527 -0.001306703 0.001970609 11 1 0.004449108 0.000130879 -0.000069517 12 1 -0.000801152 -0.000552480 0.003206003 13 1 -0.000004321 -0.000017316 -0.000724682 14 1 0.002730584 0.000089302 0.000430574 15 6 0.002484765 0.007615548 0.000025591 16 6 0.006734285 0.023102730 -0.010614766 17 6 0.001640111 -0.021568138 0.009258110 18 6 0.003462412 0.002374248 -0.001409788 19 8 0.000880897 0.000215253 -0.001760965 20 1 -0.000834812 0.000499936 -0.000151874 21 1 -0.008223390 -0.008140284 -0.007335132 22 8 -0.002983021 -0.000109889 0.001671443 23 8 0.000056820 -0.002171108 0.001793532 ------------------------------------------------------------------- Cartesian Forces: Max 0.023102730 RMS 0.005595402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025826136 RMS 0.003765865 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08877 -0.00271 0.00678 0.00981 0.01189 Eigenvalues --- 0.01377 0.01749 0.01862 0.02181 0.02403 Eigenvalues --- 0.02481 0.02863 0.03194 0.03483 0.03663 Eigenvalues --- 0.04390 0.04761 0.05635 0.06306 0.07072 Eigenvalues --- 0.07513 0.07743 0.08712 0.09006 0.09747 Eigenvalues --- 0.09833 0.10045 0.11018 0.11108 0.11347 Eigenvalues --- 0.11536 0.12289 0.15951 0.17815 0.18034 Eigenvalues --- 0.18283 0.20273 0.21092 0.22936 0.24058 Eigenvalues --- 0.26505 0.30332 0.31542 0.33746 0.34313 Eigenvalues --- 0.34622 0.35480 0.36319 0.36650 0.37248 Eigenvalues --- 0.37315 0.43572 0.44389 0.47343 0.51509 Eigenvalues --- 0.55926 0.57514 0.63579 0.77098 0.83263 Eigenvalues --- 1.18343 1.21425 2.52702 Eigenvectors required to have negative eigenvalues: D67 D59 D66 D65 D50 1 0.26007 -0.25535 0.23591 0.23063 -0.19962 R15 D60 R20 D52 D27 1 0.19869 0.19760 -0.19353 -0.17110 0.17052 RFO step: Lambda0=2.566212191D-05 Lambda=-6.88434403D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.07992936 RMS(Int)= 0.00333933 Iteration 2 RMS(Cart)= 0.00463820 RMS(Int)= 0.00075328 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00075321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00100 0.00000 0.00089 0.00126 2.63688 R2 2.64431 0.00176 0.00000 0.00611 0.00639 2.65070 R3 2.07587 0.00008 0.00000 0.00089 0.00089 2.07675 R4 2.81769 -0.00091 0.00000 -0.01883 -0.01894 2.79875 R5 2.08144 0.00038 0.00000 -0.00064 -0.00064 2.08080 R6 2.86850 0.00248 0.00000 -0.00402 -0.00468 2.86382 R7 2.14967 -0.00799 0.00000 -0.08120 -0.08100 2.06868 R8 2.13072 -0.00056 0.00000 0.00245 0.00245 2.13317 R9 2.83315 -0.00401 0.00000 -0.01135 -0.01151 2.82164 R10 2.10160 0.00686 0.00000 0.02860 0.02788 2.12949 R11 2.12822 -0.00052 0.00000 -0.00150 -0.00150 2.12672 R12 2.63069 -0.00130 0.00000 -0.00695 -0.00707 2.62362 R13 2.08076 0.00021 0.00000 -0.00040 -0.00040 2.08036 R14 2.07767 0.00012 0.00000 0.00048 0.00048 2.07815 R15 4.97315 0.00396 0.00000 0.00695 0.00758 4.98074 R16 4.53162 0.00520 0.00000 -0.04124 -0.04179 4.48983 R17 2.82360 0.00065 0.00000 -0.00799 -0.00769 2.81592 R18 2.65536 0.00141 0.00000 -0.00051 -0.00115 2.65421 R19 2.30810 -0.00193 0.00000 -0.00416 -0.00416 2.30394 R20 2.61220 0.02583 0.00000 0.05316 0.05410 2.66630 R21 2.06889 0.00089 0.00000 -0.00808 -0.00808 2.06081 R22 2.80702 -0.00075 0.00000 -0.00481 -0.00457 2.80245 R23 2.03094 0.01307 0.00000 0.03374 0.03374 2.06468 R24 2.67316 0.00402 0.00000 0.00804 0.00776 2.68092 R25 2.30550 -0.00112 0.00000 0.00041 0.00041 2.30591 A1 2.04955 0.00017 0.00000 0.00999 0.00966 2.05921 A2 2.11923 -0.00008 0.00000 -0.00177 -0.00209 2.11714 A3 2.10692 -0.00019 0.00000 -0.01342 -0.01366 2.09326 A4 2.05294 -0.00115 0.00000 -0.00205 -0.00257 2.05038 A5 2.10842 0.00090 0.00000 0.00960 0.00973 2.11816 A6 2.02894 0.00055 0.00000 0.00036 0.00054 2.02948 A7 1.97346 0.00033 0.00000 0.01409 0.01311 1.98657 A8 1.91493 0.00456 0.00000 0.01432 0.01452 1.92945 A9 1.84554 -0.00151 0.00000 -0.00647 -0.00648 1.83906 A10 1.95078 -0.00341 0.00000 -0.01346 -0.01328 1.93750 A11 1.90388 0.00059 0.00000 -0.00462 -0.00421 1.89966 A12 1.86934 -0.00053 0.00000 -0.00468 -0.00458 1.86476 A13 1.96757 0.00057 0.00000 0.00996 0.01035 1.97792 A14 1.93407 -0.00025 0.00000 -0.00763 -0.00883 1.92524 A15 1.90229 0.00329 0.00000 0.04447 0.04502 1.94730 A16 1.90378 0.00217 0.00000 -0.00419 -0.00377 1.90001 A17 1.84132 -0.00650 0.00000 -0.03790 -0.03872 1.80260 A18 1.91217 0.00046 0.00000 -0.00617 -0.00594 1.90622 A19 2.09884 0.00041 0.00000 -0.00213 -0.00296 2.09588 A20 2.03108 -0.00070 0.00000 -0.00328 -0.00330 2.02778 A21 2.11148 0.00002 0.00000 0.01547 0.01575 2.12722 A22 2.06199 0.00038 0.00000 0.00225 0.00170 2.06370 A23 2.10059 -0.00015 0.00000 -0.00482 -0.00460 2.09599 A24 2.10636 -0.00013 0.00000 0.00290 0.00319 2.10955 A25 1.69859 0.01189 0.00000 0.04442 0.04177 1.74036 A26 1.58696 0.00658 0.00000 0.02416 0.02379 1.61074 A27 1.71825 -0.00451 0.00000 -0.18354 -0.18368 1.53457 A28 1.46869 -0.00102 0.00000 0.08550 0.08576 1.55446 A29 1.90874 -0.00156 0.00000 -0.00186 -0.00348 1.90526 A30 2.33573 0.00145 0.00000 0.00330 0.00219 2.33792 A31 2.03823 0.00004 0.00000 -0.00022 0.00175 2.03998 A32 1.85472 0.00036 0.00000 0.00824 0.00721 1.86194 A33 2.07846 -0.00044 0.00000 0.03736 0.03739 2.11585 A34 2.19936 0.00143 0.00000 -0.01043 -0.01158 2.18778 A35 1.89516 -0.00533 0.00000 -0.02602 -0.02654 1.86862 A36 2.21543 0.00404 0.00000 0.02194 0.02230 2.23773 A37 2.11941 0.00083 0.00000 0.01159 0.01153 2.13094 A38 1.57944 0.00815 0.00000 0.03047 0.02992 1.60936 A39 1.32283 -0.00369 0.00000 0.04284 0.04200 1.36483 A40 1.76935 -0.00343 0.00000 -0.08640 -0.08612 1.68323 A41 1.88637 0.00163 0.00000 0.01486 0.01391 1.90028 A42 2.38212 -0.00300 0.00000 -0.00497 -0.00486 2.37725 A43 2.01407 0.00132 0.00000 -0.00859 -0.00842 2.00565 A44 1.87688 0.00518 0.00000 -0.00276 -0.00412 1.87276 A45 3.06046 -0.00095 0.00000 -0.09424 -0.09756 2.96291 A46 4.39424 -0.00957 0.00000 -0.04265 -0.04284 4.35139 D1 -0.64734 0.00051 0.00000 -0.00396 -0.00397 -0.65131 D2 2.96062 -0.00030 0.00000 -0.02260 -0.02262 2.93800 D3 2.62452 0.00144 0.00000 0.04208 0.04223 2.66675 D4 -0.05071 0.00063 0.00000 0.02344 0.02358 -0.02713 D5 -0.05312 0.00076 0.00000 0.05028 0.05024 -0.00288 D6 -3.01542 0.00019 0.00000 0.04793 0.04806 -2.96737 D7 2.95917 -0.00015 0.00000 0.00549 0.00557 2.96474 D8 -0.00313 -0.00072 0.00000 0.00313 0.00339 0.00026 D9 0.77127 -0.00096 0.00000 -0.05475 -0.05468 0.71659 D10 2.96191 -0.00166 0.00000 -0.05084 -0.05079 2.91112 D11 -1.31080 -0.00089 0.00000 -0.05284 -0.05265 -1.36344 D12 -2.81550 -0.00006 0.00000 -0.03443 -0.03445 -2.84995 D13 -0.62486 -0.00076 0.00000 -0.03053 -0.03056 -0.65542 D14 1.38562 0.00001 0.00000 -0.03253 -0.03242 1.35320 D15 -0.22402 -0.00013 0.00000 0.05719 0.05767 -0.16635 D16 1.91534 0.00292 0.00000 0.05325 0.05360 1.96894 D17 -2.26231 0.00546 0.00000 0.06955 0.07010 -2.19221 D18 -2.39524 -0.00378 0.00000 0.03777 0.03862 -2.35662 D19 -0.25588 -0.00073 0.00000 0.03383 0.03455 -0.22133 D20 1.84966 0.00181 0.00000 0.05013 0.05105 1.90071 D21 1.82408 -0.00143 0.00000 0.05468 0.05477 1.87886 D22 -2.31974 0.00162 0.00000 0.05074 0.05070 -2.26903 D23 -0.21420 0.00416 0.00000 0.06704 0.06720 -0.14700 D24 -0.90180 -0.00257 0.00000 0.07340 0.07339 -0.82840 D25 1.30178 -0.00120 0.00000 0.09272 0.09169 1.39347 D26 -2.89705 -0.00279 0.00000 0.07633 0.07623 -2.82082 D27 -0.43894 0.00040 0.00000 -0.02068 -0.02063 -0.45957 D28 3.00615 0.00134 0.00000 -0.05894 -0.05894 2.94722 D29 -2.59519 -0.00126 0.00000 -0.01469 -0.01363 -2.60882 D30 0.84990 -0.00032 0.00000 -0.05295 -0.05194 0.79796 D31 1.63523 0.00060 0.00000 0.01487 0.01490 1.65013 D32 -1.20286 0.00154 0.00000 -0.02339 -0.02341 -1.22627 D33 -1.13887 -0.00301 0.00000 -0.11713 -0.11588 -1.25474 D34 0.79409 -0.00131 0.00000 -0.10485 -0.10386 0.69023 D35 2.81689 -0.00257 0.00000 -0.11993 -0.11938 2.69752 D36 0.75693 -0.00063 0.00000 -0.07810 -0.07822 0.67872 D37 2.68989 0.00107 0.00000 -0.06582 -0.06620 2.62369 D38 -1.57049 -0.00019 0.00000 -0.08090 -0.08172 -1.65221 D39 2.26754 0.00462 0.00000 -0.08289 -0.08204 2.18550 D40 -2.08269 0.00632 0.00000 -0.07062 -0.07002 -2.15271 D41 -0.05989 0.00505 0.00000 -0.08569 -0.08554 -0.14542 D42 0.61402 -0.00090 0.00000 -0.04074 -0.04059 0.57342 D43 -2.70749 -0.00033 0.00000 -0.03921 -0.03923 -2.74672 D44 -2.84520 -0.00201 0.00000 -0.00417 -0.00363 -2.84883 D45 0.11649 -0.00144 0.00000 -0.00263 -0.00227 0.11422 D46 0.30141 0.00110 0.00000 -0.13031 -0.13280 0.16861 D47 -1.61378 0.00192 0.00000 -0.11946 -0.12184 -1.73562 D48 2.64000 0.00181 0.00000 -0.13658 -0.13348 2.50652 D49 -1.76658 0.00603 0.00000 0.11118 0.11165 -1.65493 D50 1.90417 0.00339 0.00000 0.06078 0.06024 1.96441 D51 -0.03364 0.00349 0.00000 -0.07530 -0.07497 -0.10862 D52 -2.64608 0.00085 0.00000 -0.12570 -0.12638 -2.77246 D53 3.07194 0.00125 0.00000 -0.03066 -0.03030 3.04164 D54 0.45950 -0.00139 0.00000 -0.08106 -0.08170 0.37780 D55 1.70677 0.00117 0.00000 0.06067 0.06097 1.76773 D56 0.06640 -0.00400 0.00000 0.10160 0.10082 0.16722 D57 -3.04609 -0.00223 0.00000 0.06544 0.06472 -2.98137 D58 -0.01159 -0.00138 0.00000 0.01902 0.01895 0.00736 D59 -2.80830 0.00021 0.00000 -0.00509 -0.00520 -2.81349 D60 2.55316 0.00072 0.00000 0.09355 0.09282 2.64598 D61 -0.24354 0.00231 0.00000 0.06945 0.06867 -0.17487 D62 1.36517 -0.00243 0.00000 0.09675 0.09606 1.46122 D63 0.05260 -0.00115 0.00000 0.04250 0.04235 0.09495 D64 -3.04715 0.00046 0.00000 -0.00001 -0.00012 -3.04728 D65 -2.09870 -0.00307 0.00000 0.12231 0.12160 -1.97710 D66 2.87192 -0.00178 0.00000 0.06805 0.06789 2.93981 D67 -0.22783 -0.00017 0.00000 0.02554 0.02541 -0.20242 D68 -1.57004 -0.00425 0.00000 -0.13355 -0.13334 -1.70338 D69 -0.07259 0.00289 0.00000 -0.08970 -0.08981 -0.16240 D70 3.03711 0.00154 0.00000 -0.05735 -0.05744 2.97968 Item Value Threshold Converged? Maximum Force 0.025826 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.264712 0.001800 NO RMS Displacement 0.080382 0.001200 NO Predicted change in Energy=-4.614915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505885 2.445630 0.823074 2 6 0 0.723916 3.102133 0.883724 3 6 0 1.704427 2.625244 1.886040 4 6 0 1.772274 1.116059 2.006048 5 6 0 0.685969 0.414182 1.259859 6 6 0 -0.521033 1.056888 1.019822 7 1 0 2.694306 3.048017 1.686629 8 1 0 0.832484 4.147202 0.554352 9 1 0 -1.410367 2.959122 0.468144 10 1 0 2.768757 0.738947 1.639091 11 1 0 1.616521 0.778002 3.068126 12 1 0 0.795077 -0.676212 1.154653 13 1 0 -1.436491 0.481535 0.819167 14 1 0 1.357989 3.054096 2.871086 15 6 0 2.864486 2.580400 -0.901662 16 6 0 1.433638 2.172258 -0.982602 17 6 0 1.405991 0.766703 -0.862516 18 6 0 2.809377 0.316265 -0.698574 19 8 0 3.648100 1.455786 -0.595158 20 1 0 0.704040 2.773551 -1.526108 21 1 0 0.605251 0.079749 -1.146495 22 8 0 3.388478 -0.755847 -0.633802 23 8 0 3.450680 3.641138 -1.034473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395379 0.000000 3 C 2.459194 1.481034 0.000000 4 C 2.890881 2.510609 1.515469 0.000000 5 C 2.395429 2.714405 2.513594 1.493147 0.000000 6 C 1.402692 2.398217 2.857052 2.497078 1.388360 7 H 3.368949 2.128385 1.094697 2.164402 3.339557 8 H 2.181465 1.101110 2.202279 3.489764 3.801927 9 H 1.098971 2.179064 3.438582 3.986381 3.390894 10 H 3.781789 3.215058 2.179885 1.126876 2.141797 11 H 3.510819 3.312090 2.194848 1.125412 2.065944 12 H 3.398286 3.788714 3.501636 2.211791 1.100877 13 H 2.173411 3.396919 3.949567 3.479581 2.168775 14 H 2.835244 2.086615 1.128827 2.162386 3.164934 15 C 3.788440 2.835815 3.019772 3.433948 3.756409 16 C 2.664010 2.202623 2.916784 3.187830 2.945925 17 C 3.052094 2.994798 3.331336 2.912881 2.268740 18 C 4.223810 3.822810 3.637654 3.005034 2.890313 19 O 4.499641 3.667207 3.361821 3.224967 3.646951 20 H 2.662726 2.432211 3.558865 4.045309 3.650830 21 H 3.272801 3.642894 4.109015 3.517728 2.430823 22 O 5.247667 4.928162 4.540639 3.617313 3.501210 23 O 4.531459 3.377166 3.551174 4.293931 4.829165 6 7 8 9 10 6 C 0.000000 7 H 3.840265 0.000000 8 H 3.405688 2.440623 0.000000 9 H 2.171119 4.282634 2.539556 0.000000 10 H 3.362632 2.310759 4.067187 4.874974 0.000000 11 H 2.973629 2.867599 4.276129 4.547444 1.836114 12 H 2.180358 4.214256 4.860770 4.307079 2.476442 13 H 1.099708 4.939920 4.319201 2.502466 4.292161 14 H 3.308586 1.785699 2.615012 3.667007 2.977918 15 C 4.180302 2.635692 2.950233 4.504904 3.139352 16 C 3.012390 3.079128 2.573717 3.288189 3.272643 17 C 2.709395 3.655447 3.710013 3.809098 2.848849 18 C 3.820083 3.628347 4.489321 5.113918 2.375918 19 O 4.488758 2.941339 4.061132 5.383189 2.505788 20 H 3.305978 3.789217 2.496343 2.912421 4.291987 21 H 2.629875 4.604494 4.414600 3.867889 3.588145 22 O 4.615707 4.509507 5.655502 6.167997 2.790073 23 O 5.164589 2.885878 3.104097 5.133496 4.004457 11 12 13 14 15 11 H 0.000000 12 H 2.539860 0.000000 13 H 3.803498 2.536302 0.000000 14 H 2.299188 4.144660 4.317125 0.000000 15 C 4.534894 4.372230 5.085753 4.089932 0.000000 16 C 4.287866 3.617927 3.787157 3.954020 1.490119 17 C 3.936293 2.554250 3.314979 4.378842 2.327710 18 C 3.977956 2.911505 4.512011 4.727020 2.273892 19 O 4.243390 3.968248 5.366801 4.451298 1.404547 20 H 5.091348 4.369854 3.916060 4.454399 2.257159 21 H 4.390132 2.429566 2.862511 5.055127 3.378955 22 O 4.381415 3.151292 5.188696 5.560826 3.387751 23 O 5.328509 5.521232 6.107660 4.469605 1.219192 16 17 18 19 20 16 C 0.000000 17 C 1.410946 0.000000 18 C 2.327668 1.482991 0.000000 19 O 2.359510 2.360798 1.418682 0.000000 20 H 1.090534 2.227223 3.339986 3.357180 0.000000 21 H 2.256475 1.092582 2.261580 3.384728 2.722211 22 O 3.537917 2.510124 1.220237 2.227154 4.523169 23 O 2.495747 3.531670 3.402775 2.237797 2.922061 21 22 23 21 H 0.000000 22 O 2.950834 0.000000 23 O 4.559880 4.415641 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 -2.336309 0.543537 -0.727742 2 6 0 -1.455904 1.292890 0.053566 3 6 0 -1.140736 0.783027 1.407881 4 6 0 -0.936367 -0.717520 1.464766 5 6 0 -1.312171 -1.413829 0.198507 6 6 0 -2.259736 -0.854811 -0.648347 7 1 0 -0.279222 1.312649 1.826995 8 1 0 -1.333256 2.376281 -0.100267 9 1 0 -2.953756 1.015722 -1.504619 10 1 0 0.137720 -0.957030 1.707296 11 1 0 -1.605303 -1.197441 2.232068 12 1 0 -1.008744 -2.468829 0.115803 13 1 0 -2.816418 -1.478926 -1.362451 14 1 0 -2.032622 1.053898 2.044606 15 6 0 1.363708 1.187422 -0.230181 16 6 0 0.294372 0.668392 -1.128839 17 6 0 0.405656 -0.738134 -1.120466 18 6 0 1.528948 -1.080406 -0.214747 19 8 0 1.996209 0.106649 0.405920 20 1 0 -0.087619 1.266178 -1.957090 21 1 0 0.005161 -1.452103 -1.844059 22 8 0 2.120551 -2.097187 0.109507 23 8 0 1.766403 2.303813 0.048990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176986 0.8617048 0.6686379 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 469.2967144078 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 -0.027458 0.002628 0.017947 Ang= -3.77 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) = -0.469033626510E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008840968 0.009996397 -0.004204631 2 6 -0.021176317 0.000246297 0.005743941 3 6 -0.008634416 -0.004245880 0.007528784 4 6 -0.005728048 -0.010923751 -0.007769696 5 6 -0.007818449 0.003490521 0.001461609 6 6 0.008079419 -0.010922904 0.001109289 7 1 0.017781513 0.005262372 -0.004126139 8 1 -0.000372763 -0.000374916 -0.001166849 9 1 0.000368262 0.000147155 -0.001150860 10 1 -0.000381964 0.001300558 0.005304429 11 1 0.006176159 0.004284103 0.002277503 12 1 -0.002059150 -0.000371560 0.003075929 13 1 0.000142549 0.000181396 -0.000384449 14 1 0.001548424 -0.000090642 0.001632730 15 6 -0.003357822 0.002251502 0.006364388 16 6 0.002674198 -0.022773004 -0.012010223 17 6 0.000512616 0.018229773 -0.002442555 18 6 0.004009704 0.001308130 0.005542411 19 8 -0.001054798 -0.002838475 -0.007628682 20 1 -0.001239473 0.002202265 0.001973657 21 1 0.002159296 0.002056980 -0.001592007 22 8 -0.002786471 -0.000687836 0.000253287 23 8 0.002316562 0.002271520 0.000208133 ------------------------------------------------------------------- Cartesian Forces: Max 0.022773004 RMS 0.006590457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016982121 RMS 0.003452399 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09245 -0.00455 0.00737 0.00984 0.01188 Eigenvalues --- 0.01416 0.01751 0.01869 0.02292 0.02435 Eigenvalues --- 0.02471 0.02861 0.03197 0.03472 0.03679 Eigenvalues --- 0.04431 0.04761 0.05555 0.06306 0.07100 Eigenvalues --- 0.07501 0.07705 0.08745 0.08933 0.09733 Eigenvalues --- 0.09837 0.10061 0.10987 0.11211 0.11309 Eigenvalues --- 0.11536 0.12187 0.16521 0.17731 0.18022 Eigenvalues --- 0.18386 0.19971 0.20944 0.22932 0.24183 Eigenvalues --- 0.26399 0.30497 0.31526 0.33911 0.34305 Eigenvalues --- 0.34743 0.35475 0.36298 0.36658 0.37298 Eigenvalues --- 0.37514 0.43688 0.44389 0.47326 0.51775 Eigenvalues --- 0.56098 0.57583 0.63738 0.77126 0.83172 Eigenvalues --- 1.18336 1.21401 2.49305 Eigenvectors required to have negative eigenvalues: D65 D67 D59 D66 D60 1 0.26589 0.26088 -0.24519 0.24426 0.22020 D52 D54 R20 R15 D50 1 -0.21131 -0.19863 -0.19217 0.18796 -0.17526 RFO step: Lambda0=1.763593602D-03 Lambda=-6.43889648D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.07639214 RMS(Int)= 0.00322202 Iteration 2 RMS(Cart)= 0.00377145 RMS(Int)= 0.00109631 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00109629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 -0.01045 0.00000 -0.00248 -0.00258 2.63431 R2 2.65070 0.00674 0.00000 -0.00090 -0.00086 2.64985 R3 2.07675 0.00014 0.00000 -0.00010 -0.00010 2.07666 R4 2.79875 0.00835 0.00000 0.02278 0.02278 2.82153 R5 2.08080 -0.00004 0.00000 0.00148 0.00148 2.08227 R6 2.86382 0.00242 0.00000 0.00294 0.00382 2.86764 R7 2.06868 0.01698 0.00000 0.08631 0.08656 2.15524 R8 2.13317 0.00092 0.00000 -0.00302 -0.00302 2.13015 R9 2.82164 0.00032 0.00000 0.02241 0.02239 2.84403 R10 2.12949 -0.00025 0.00000 -0.06088 -0.06095 2.06854 R11 2.12672 0.00001 0.00000 0.00016 0.00016 2.12688 R12 2.62362 -0.00810 0.00000 0.00658 0.00672 2.63034 R13 2.08036 -0.00013 0.00000 0.00036 0.00036 2.08072 R14 2.07815 -0.00014 0.00000 -0.00166 -0.00166 2.07649 R15 4.98074 0.00416 0.00000 -0.11627 -0.11578 4.86495 R16 4.48983 0.00605 0.00000 -0.05589 -0.05612 4.43372 R17 2.81592 0.00115 0.00000 -0.00152 -0.00183 2.81408 R18 2.65421 -0.00132 0.00000 -0.00211 -0.00376 2.65045 R19 2.30394 0.00307 0.00000 0.00307 0.00307 2.30701 R20 2.66630 -0.01432 0.00000 -0.02351 -0.02346 2.64284 R21 2.06081 0.00106 0.00000 0.00351 0.00351 2.06432 R22 2.80245 -0.00055 0.00000 0.01658 0.01692 2.81937 R23 2.06468 -0.00246 0.00000 -0.00780 -0.00780 2.05688 R24 2.68092 -0.00198 0.00000 -0.00597 -0.00607 2.67485 R25 2.30591 -0.00070 0.00000 -0.00327 -0.00327 2.30265 A1 2.05921 -0.00055 0.00000 -0.00716 -0.00745 2.05176 A2 2.11714 -0.00014 0.00000 -0.00250 -0.00248 2.11466 A3 2.09326 0.00076 0.00000 0.00578 0.00572 2.09897 A4 2.05038 0.00263 0.00000 0.02217 0.02234 2.07272 A5 2.11816 -0.00156 0.00000 -0.01018 -0.01015 2.10801 A6 2.02948 0.00018 0.00000 -0.00656 -0.00681 2.02267 A7 1.98657 -0.00202 0.00000 -0.00020 -0.00113 1.98544 A8 1.92945 0.00298 0.00000 -0.01658 -0.01719 1.91226 A9 1.83906 -0.00069 0.00000 0.02126 0.02120 1.86025 A10 1.93750 -0.00090 0.00000 -0.00890 -0.00839 1.92912 A11 1.89966 0.00037 0.00000 0.01742 0.01759 1.91726 A12 1.86476 0.00036 0.00000 -0.01137 -0.01102 1.85375 A13 1.97792 -0.00067 0.00000 -0.01527 -0.01570 1.96222 A14 1.92524 0.00028 0.00000 0.00645 0.00601 1.93125 A15 1.94730 0.00017 0.00000 -0.03230 -0.03117 1.91613 A16 1.90001 0.00238 0.00000 0.00308 0.00313 1.90314 A17 1.80260 -0.00367 0.00000 0.00507 0.00302 1.80562 A18 1.90622 0.00144 0.00000 0.03519 0.03614 1.94236 A19 2.09588 0.00270 0.00000 0.01387 0.01356 2.10944 A20 2.02778 -0.00071 0.00000 -0.00874 -0.00909 2.01869 A21 2.12722 -0.00194 0.00000 -0.01611 -0.01635 2.11087 A22 2.06370 0.00096 0.00000 -0.00702 -0.00713 2.05656 A23 2.09599 -0.00043 0.00000 0.00241 0.00217 2.09816 A24 2.10955 -0.00047 0.00000 -0.00069 -0.00088 2.10867 A25 1.74036 0.00480 0.00000 0.02634 0.02328 1.76364 A26 1.61074 0.00958 0.00000 0.03347 0.03352 1.64426 A27 1.53457 -0.00291 0.00000 -0.11993 -0.12266 1.41191 A28 1.55446 -0.00389 0.00000 0.08683 0.08876 1.64322 A29 1.90526 -0.00281 0.00000 -0.00777 -0.00793 1.89733 A30 2.33792 0.00235 0.00000 -0.00745 -0.00940 2.32851 A31 2.03998 0.00049 0.00000 0.01546 0.01708 2.05706 A32 1.86194 0.00291 0.00000 -0.00092 -0.00126 1.86067 A33 2.11585 -0.00211 0.00000 -0.01538 -0.01552 2.10034 A34 2.18778 0.00051 0.00000 0.01884 0.01970 2.20748 A35 1.86862 0.00158 0.00000 0.01541 0.01496 1.88358 A36 2.23773 -0.00137 0.00000 -0.00478 -0.00520 2.23254 A37 2.13094 -0.00031 0.00000 -0.02888 -0.02937 2.10157 A38 1.60936 0.00623 0.00000 0.01772 0.01698 1.62634 A39 1.36483 0.00141 0.00000 0.11172 0.11054 1.47538 A40 1.68323 -0.00414 0.00000 -0.05165 -0.05049 1.63274 A41 1.90028 -0.00109 0.00000 -0.02220 -0.02302 1.87726 A42 2.37725 0.00051 0.00000 -0.01527 -0.01564 2.36161 A43 2.00565 0.00057 0.00000 0.03750 0.03720 2.04285 A44 1.87276 0.00039 0.00000 0.01691 0.01767 1.89043 A45 2.96291 0.00057 0.00000 -0.08431 -0.08836 2.87455 A46 4.35139 -0.00842 0.00000 -0.03117 -0.02866 4.32273 D1 -0.65131 0.00289 0.00000 -0.00138 -0.00175 -0.65306 D2 2.93800 -0.00031 0.00000 -0.01352 -0.01392 2.92407 D3 2.66675 0.00235 0.00000 0.02303 0.02289 2.68964 D4 -0.02713 -0.00085 0.00000 0.01089 0.01071 -0.01641 D5 -0.00288 -0.00058 0.00000 0.01589 0.01599 0.01310 D6 -2.96737 -0.00091 0.00000 0.04929 0.04954 -2.91782 D7 2.96474 -0.00014 0.00000 -0.00903 -0.00926 2.95548 D8 0.00026 -0.00047 0.00000 0.02438 0.02429 0.02455 D9 0.71659 -0.00252 0.00000 -0.03812 -0.03838 0.67820 D10 2.91112 -0.00287 0.00000 -0.06371 -0.06402 2.84710 D11 -1.36344 -0.00139 0.00000 -0.07342 -0.07390 -1.43734 D12 -2.84995 0.00003 0.00000 -0.02802 -0.02813 -2.87808 D13 -0.65542 -0.00032 0.00000 -0.05361 -0.05376 -0.70918 D14 1.35320 0.00116 0.00000 -0.06332 -0.06364 1.28956 D15 -0.16635 0.00043 0.00000 0.06283 0.06258 -0.10377 D16 1.96894 0.00326 0.00000 0.06079 0.05994 2.02889 D17 -2.19221 0.00540 0.00000 0.08809 0.08862 -2.10359 D18 -2.35662 -0.00126 0.00000 0.09257 0.09306 -2.26356 D19 -0.22133 0.00157 0.00000 0.09053 0.09043 -0.13090 D20 1.90071 0.00371 0.00000 0.11784 0.11910 2.01981 D21 1.87886 -0.00141 0.00000 0.10102 0.10080 1.97965 D22 -2.26903 0.00142 0.00000 0.09897 0.09816 -2.17088 D23 -0.14700 0.00356 0.00000 0.12628 0.12684 -0.02016 D24 -0.82840 -0.00141 0.00000 0.08767 0.08680 -0.74161 D25 1.39347 -0.00247 0.00000 0.06787 0.06633 1.45980 D26 -2.82082 -0.00229 0.00000 0.07710 0.07630 -2.74452 D27 -0.45957 0.00262 0.00000 -0.04947 -0.04996 -0.50953 D28 2.94722 0.00278 0.00000 -0.00275 -0.00307 2.94415 D29 -2.60882 0.00097 0.00000 -0.04953 -0.04920 -2.65803 D30 0.79796 0.00112 0.00000 -0.00281 -0.00231 0.79565 D31 1.65013 0.00012 0.00000 -0.09351 -0.09358 1.55655 D32 -1.22627 0.00027 0.00000 -0.04678 -0.04669 -1.27296 D33 -1.25474 0.00298 0.00000 -0.06960 -0.06974 -1.32449 D34 0.69023 0.00007 0.00000 -0.11864 -0.11684 0.57339 D35 2.69752 0.00021 0.00000 -0.05927 -0.05928 2.63824 D36 0.67872 0.00352 0.00000 -0.06801 -0.06873 0.60999 D37 2.62369 0.00061 0.00000 -0.11704 -0.11583 2.50786 D38 -1.65221 0.00075 0.00000 -0.05767 -0.05827 -1.71048 D39 2.18550 0.00836 0.00000 -0.06650 -0.06630 2.11920 D40 -2.15271 0.00545 0.00000 -0.11554 -0.11340 -2.26611 D41 -0.14542 0.00559 0.00000 -0.05617 -0.05584 -0.20126 D42 0.57342 -0.00138 0.00000 0.01147 0.01165 0.58508 D43 -2.74672 -0.00105 0.00000 -0.02189 -0.02180 -2.76851 D44 -2.84883 -0.00130 0.00000 -0.03648 -0.03626 -2.88508 D45 0.11422 -0.00096 0.00000 -0.06983 -0.06971 0.04451 D46 0.16861 -0.00201 0.00000 -0.11466 -0.11728 0.05133 D47 -1.73562 0.00112 0.00000 -0.10249 -0.10318 -1.83881 D48 2.50652 0.00034 0.00000 -0.11813 -0.11420 2.39232 D49 -1.65493 0.00341 0.00000 0.08657 0.08961 -1.56532 D50 1.96441 0.00063 0.00000 0.07555 0.07769 2.04210 D51 -0.10862 0.00356 0.00000 -0.02910 -0.02897 -0.13758 D52 -2.77246 0.00078 0.00000 -0.04012 -0.04089 -2.81335 D53 3.04164 -0.00055 0.00000 -0.06602 -0.06491 2.97674 D54 0.37780 -0.00334 0.00000 -0.07704 -0.07683 0.30097 D55 1.76773 0.00375 0.00000 -0.00090 -0.00080 1.76693 D56 0.16722 -0.00546 0.00000 0.00502 0.00470 0.17192 D57 -2.98137 -0.00212 0.00000 0.03472 0.03410 -2.94727 D58 0.00736 -0.00039 0.00000 0.04196 0.04233 0.04969 D59 -2.81349 -0.00012 0.00000 0.10853 0.10807 -2.70542 D60 2.64598 0.00166 0.00000 0.04118 0.04225 2.68823 D61 -0.17487 0.00193 0.00000 0.10776 0.10799 -0.06688 D62 1.46122 0.00089 0.00000 0.08275 0.07962 1.54085 D63 0.09495 -0.00277 0.00000 -0.04212 -0.04232 0.05264 D64 -3.04728 0.00163 0.00000 0.02209 0.02061 -3.02667 D65 -1.97710 0.00037 0.00000 0.02586 0.02432 -1.95279 D66 2.93981 -0.00329 0.00000 -0.09901 -0.09763 2.84219 D67 -0.20242 0.00111 0.00000 -0.03480 -0.03470 -0.23712 D68 -1.70338 -0.00246 0.00000 -0.03995 -0.03515 -1.73853 D69 -0.16240 0.00499 0.00000 0.02296 0.02288 -0.13952 D70 2.97968 0.00164 0.00000 -0.02603 -0.02677 2.95290 Item Value Threshold Converged? Maximum Force 0.016982 0.000450 NO RMS Force 0.003452 0.000300 NO Maximum Displacement 0.263115 0.001800 NO RMS Displacement 0.076209 0.001200 NO Predicted change in Energy=-3.402272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488690 2.469832 0.823524 2 6 0 0.760507 3.083923 0.898846 3 6 0 1.753331 2.573357 1.890277 4 6 0 1.758095 1.062131 2.027934 5 6 0 0.657316 0.409936 1.235505 6 6 0 -0.538719 1.078485 0.990625 7 1 0 2.793869 2.953582 1.619256 8 1 0 0.895212 4.129340 0.577720 9 1 0 -1.369560 3.015738 0.457904 10 1 0 2.720374 0.648521 1.709904 11 1 0 1.521173 0.775577 3.090244 12 1 0 0.724345 -0.684733 1.137722 13 1 0 -1.451844 0.523282 0.734927 14 1 0 1.492961 3.047000 2.879476 15 6 0 2.787098 2.631448 -0.934925 16 6 0 1.379327 2.148047 -0.980393 17 6 0 1.428583 0.758770 -0.827501 18 6 0 2.853487 0.370432 -0.615972 19 8 0 3.619299 1.560250 -0.578363 20 1 0 0.618286 2.715350 -1.521041 21 1 0 0.701069 0.022600 -1.164408 22 8 0 3.461021 -0.682428 -0.531409 23 8 0 3.311445 3.710407 -1.161431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394014 0.000000 3 C 2.485023 1.493088 0.000000 4 C 2.912090 2.521440 1.517489 0.000000 5 C 2.392954 2.697071 2.512043 1.504997 0.000000 6 C 1.402238 2.391274 2.880539 2.520244 1.391914 7 H 3.412096 2.161143 1.140502 2.194865 3.343988 8 H 2.174758 1.101891 2.209130 3.500779 3.784605 9 H 1.098919 2.176296 3.464079 4.007967 3.391621 10 H 3.794857 3.229563 2.161643 1.094623 2.130301 11 H 3.471033 3.272506 2.173897 1.125499 2.078460 12 H 3.394327 3.776392 3.498614 2.216450 1.101070 13 H 2.173608 3.387957 3.976278 3.502275 2.170710 14 H 2.913246 2.112047 1.127229 2.176034 3.217926 15 C 3.721432 2.770292 3.008956 3.507155 3.765880 16 C 2.616706 2.188685 2.926007 3.220669 2.907324 17 C 3.054432 2.972026 3.283977 2.890349 2.229918 18 C 4.201164 3.746768 3.513475 2.944244 2.872751 19 O 4.434885 3.560396 3.256134 3.241140 3.658781 20 H 2.604354 2.451923 3.597997 4.077686 3.593745 21 H 3.369918 3.692188 4.116396 3.519798 2.431364 22 O 5.231903 4.850134 4.402375 3.534640 3.489413 23 O 4.463194 3.338339 3.610198 4.426998 4.866498 6 7 8 9 10 6 C 0.000000 7 H 3.875217 0.000000 8 H 3.396228 2.464163 0.000000 9 H 2.174175 4.322817 2.526590 0.000000 10 H 3.365103 2.308013 4.090129 4.888638 0.000000 11 H 2.956909 2.920148 4.237019 4.505982 1.832911 12 H 2.173915 4.213329 4.849546 4.305819 2.467608 13 H 1.098831 4.971366 4.305467 2.509154 4.286452 14 H 3.401549 1.813627 2.612822 3.749535 2.937200 15 C 4.144936 2.574423 2.847982 4.400620 3.306293 16 C 2.950894 3.067245 2.566632 3.221485 3.359269 17 C 2.697792 3.559189 3.690511 3.817824 2.849439 18 C 3.819628 3.416498 4.403309 5.097547 2.346221 19 O 4.470227 2.729879 3.918852 5.299152 2.622114 20 H 3.213480 3.827713 2.545752 2.820991 4.373736 21 H 2.701136 4.551841 4.465200 3.984756 3.568059 22 O 4.627669 4.276800 5.564768 6.163578 2.709883 23 O 5.136352 2.927950 3.006381 5.001661 4.238995 11 12 13 14 15 11 H 0.000000 12 H 2.565108 0.000000 13 H 3.801316 2.521377 0.000000 14 H 2.281356 4.189309 4.431718 0.000000 15 C 4.609643 4.421298 5.020100 4.049336 0.000000 16 C 4.298125 3.597229 3.687508 3.964797 1.489149 17 C 3.918875 2.538061 3.285346 4.356813 2.316037 18 C 3.959197 2.953314 4.514883 4.607950 2.284367 19 O 4.298432 4.045448 5.340087 4.323007 1.402556 20 H 5.083490 4.317503 3.765633 4.498844 2.248182 21 H 4.397910 2.408457 2.914308 5.111466 3.348174 22 O 4.359490 3.205526 5.214747 5.423655 3.405697 23 O 5.467636 5.594322 6.036792 4.480616 1.220818 16 17 18 19 20 16 C 0.000000 17 C 1.398533 0.000000 18 C 2.337919 1.491945 0.000000 19 O 2.350449 2.345991 1.415468 0.000000 20 H 1.092390 2.228404 3.363616 3.350967 0.000000 21 H 2.238620 1.088453 2.248260 3.350207 2.717525 22 O 3.542122 2.509089 1.218508 2.248746 4.539318 23 O 2.491350 3.516936 3.415067 2.248982 2.893538 21 22 23 21 H 0.000000 22 O 2.918063 0.000000 23 O 4.518184 4.440304 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 -2.286462 0.719107 -0.655366 2 6 0 -1.356962 1.316342 0.194702 3 6 0 -1.044706 0.654585 1.496195 4 6 0 -0.975478 -0.858948 1.411354 5 6 0 -1.378454 -1.377128 0.057059 6 6 0 -2.290115 -0.681060 -0.731475 7 1 0 -0.071642 1.076610 1.915463 8 1 0 -1.164928 2.400358 0.147833 9 1 0 -2.859423 1.314605 -1.379742 10 1 0 0.034063 -1.212855 1.643248 11 1 0 -1.737239 -1.314571 2.103362 12 1 0 -1.165580 -2.441279 -0.129017 13 1 0 -2.847451 -1.190013 -1.530082 14 1 0 -1.856479 0.960890 2.215811 15 6 0 1.380078 1.172749 -0.208430 16 6 0 0.290932 0.699193 -1.106802 17 6 0 0.376836 -0.696351 -1.137945 18 6 0 1.469355 -1.109873 -0.209880 19 8 0 1.967426 0.060240 0.411657 20 1 0 -0.087515 1.344510 -1.902830 21 1 0 0.034847 -1.370196 -1.921340 22 8 0 2.021809 -2.160820 0.064104 23 8 0 1.837166 2.275610 0.046842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081299 0.8755529 0.6768644 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 470.0917413884 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 -0.029413 -0.002327 0.018575 Ang= -4.00 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) = -0.462940974486E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 0.007454628 0.004742599 -0.002684135 2 6 -0.010877269 0.001283527 0.011354591 3 6 0.009568301 0.008182517 -0.006651427 4 6 -0.032192483 0.001267666 -0.006015266 5 6 -0.004219838 0.002443826 0.005059023 6 6 0.010583326 -0.007936496 0.000751773 7 1 -0.008496215 -0.004902695 0.001742793 8 1 0.000135330 -0.000297991 -0.000469975 9 1 0.000000926 0.000106803 -0.000249185 10 1 0.016552099 -0.006686846 0.001230192 11 1 0.007069201 0.000831338 0.002004070 12 1 -0.001188321 -0.000438340 0.002502057 13 1 -0.000547470 -0.000018625 0.001226779 14 1 0.000739816 -0.001105139 -0.000579517 15 6 -0.004523538 0.004390977 0.002647904 16 6 0.005370570 -0.005534729 -0.011989239 17 6 0.000282226 0.000179091 0.001788092 18 6 -0.006759455 0.009020307 -0.004300612 19 8 0.010512765 -0.004516657 -0.003495048 20 1 -0.001080186 0.000251438 0.001566253 21 1 -0.001883691 -0.000331426 -0.000944586 22 8 0.000860263 0.001279261 0.002769956 23 8 0.002639017 -0.002210407 0.002735509 ------------------------------------------------------------------- Cartesian Forces: Max 0.032192483 RMS 0.006485080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016405329 RMS 0.003286538 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08958 -0.00294 0.00664 0.01004 0.01192 Eigenvalues --- 0.01468 0.01759 0.01906 0.02323 0.02435 Eigenvalues --- 0.02540 0.02852 0.03166 0.03448 0.03656 Eigenvalues --- 0.04453 0.04838 0.05529 0.06292 0.07183 Eigenvalues --- 0.07498 0.07682 0.08770 0.08957 0.09726 Eigenvalues --- 0.09870 0.10070 0.10943 0.11193 0.11274 Eigenvalues --- 0.11468 0.12336 0.17274 0.17864 0.17988 Eigenvalues --- 0.18456 0.19712 0.20873 0.22927 0.24175 Eigenvalues --- 0.26375 0.30473 0.31516 0.33901 0.34238 Eigenvalues --- 0.34781 0.35468 0.36276 0.36657 0.37295 Eigenvalues --- 0.37492 0.43605 0.44375 0.47298 0.51706 Eigenvalues --- 0.55709 0.57496 0.63715 0.77077 0.83157 Eigenvalues --- 1.18333 1.21380 2.42070 Eigenvectors required to have negative eigenvalues: D65 D67 D60 D59 D66 1 0.27207 0.26130 0.23239 -0.23187 0.23133 D52 D54 R20 R15 D43 1 -0.22076 -0.21514 -0.19738 0.16840 -0.16424 RFO step: Lambda0=1.019201144D-03 Lambda=-4.99625453D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.06569273 RMS(Int)= 0.00311163 Iteration 2 RMS(Cart)= 0.00437868 RMS(Int)= 0.00107210 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00107206 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 -0.00703 0.00000 -0.00251 -0.00198 2.63232 R2 2.64985 0.00464 0.00000 -0.00424 -0.00429 2.64555 R3 2.07666 0.00014 0.00000 0.00227 0.00227 2.07893 R4 2.82153 -0.00334 0.00000 -0.01222 -0.01185 2.80967 R5 2.08227 -0.00013 0.00000 -0.00061 -0.00061 2.08166 R6 2.86764 0.00219 0.00000 0.00381 0.00387 2.87151 R7 2.15524 -0.00712 0.00000 -0.06857 -0.06813 2.08711 R8 2.13015 -0.00114 0.00000 -0.00206 -0.00206 2.12809 R9 2.84403 -0.00722 0.00000 -0.02878 -0.02909 2.81494 R10 2.06854 0.01641 0.00000 0.07618 0.07559 2.14413 R11 2.12688 0.00019 0.00000 -0.00082 -0.00082 2.12607 R12 2.63034 -0.01011 0.00000 -0.00250 -0.00308 2.62726 R13 2.08072 0.00014 0.00000 0.00033 0.00033 2.08105 R14 2.07649 0.00018 0.00000 0.00108 0.00108 2.07757 R15 4.86495 0.00492 0.00000 -0.06304 -0.06185 4.80311 R16 4.43372 0.00559 0.00000 -0.02067 -0.02176 4.41196 R17 2.81408 0.00042 0.00000 0.00309 0.00335 2.81743 R18 2.65045 -0.00024 0.00000 0.01387 0.01252 2.66297 R19 2.30701 -0.00133 0.00000 -0.00308 -0.00308 2.30393 R20 2.64284 -0.00066 0.00000 0.02181 0.02292 2.66576 R21 2.06432 0.00011 0.00000 -0.00330 -0.00330 2.06101 R22 2.81937 -0.00122 0.00000 -0.00783 -0.00748 2.81189 R23 2.05688 0.00178 0.00000 0.00508 0.00508 2.06195 R24 2.67485 -0.00004 0.00000 -0.00852 -0.00918 2.66567 R25 2.30265 -0.00048 0.00000 0.00314 0.00314 2.30578 A1 2.05176 0.00068 0.00000 0.01659 0.01647 2.06822 A2 2.11466 -0.00034 0.00000 -0.00819 -0.00839 2.10627 A3 2.09897 -0.00016 0.00000 -0.00201 -0.00211 2.09686 A4 2.07272 -0.00121 0.00000 0.00958 0.00819 2.08091 A5 2.10801 0.00090 0.00000 0.00167 0.00147 2.10948 A6 2.02267 0.00089 0.00000 0.00387 0.00453 2.02720 A7 1.98544 -0.00067 0.00000 -0.01811 -0.02040 1.96504 A8 1.91226 0.00425 0.00000 0.03660 0.03626 1.94853 A9 1.86025 -0.00210 0.00000 -0.00889 -0.00902 1.85123 A10 1.92912 -0.00182 0.00000 -0.01464 -0.01294 1.91617 A11 1.91726 0.00020 0.00000 -0.00218 -0.00123 1.91602 A12 1.85375 0.00020 0.00000 0.00934 0.00915 1.86289 A13 1.96222 0.00211 0.00000 0.03453 0.03204 1.99426 A14 1.93125 -0.00206 0.00000 -0.02595 -0.02613 1.90512 A15 1.91613 0.00357 0.00000 0.01867 0.02000 1.93613 A16 1.90314 0.00235 0.00000 -0.02741 -0.02622 1.87693 A17 1.80562 -0.00733 0.00000 -0.01203 -0.01216 1.79346 A18 1.94236 0.00118 0.00000 0.01396 0.01393 1.95629 A19 2.10944 -0.00121 0.00000 -0.04707 -0.04910 2.06035 A20 2.01869 0.00039 0.00000 0.01852 0.01832 2.03701 A21 2.11087 0.00059 0.00000 0.00648 0.00579 2.11667 A22 2.05656 0.00149 0.00000 -0.00787 -0.00890 2.04766 A23 2.09816 -0.00055 0.00000 -0.00040 0.00028 2.09844 A24 2.10867 -0.00073 0.00000 0.00468 0.00498 2.11364 A25 1.76364 0.01124 0.00000 0.04161 0.03782 1.80146 A26 1.64426 0.00400 0.00000 -0.00036 -0.00150 1.64276 A27 1.41191 0.00008 0.00000 -0.10871 -0.10867 1.30324 A28 1.64322 -0.00221 0.00000 0.05242 0.05092 1.69414 A29 1.89733 -0.00034 0.00000 -0.00411 -0.00482 1.89251 A30 2.32851 0.00353 0.00000 0.04016 0.04007 2.36859 A31 2.05706 -0.00324 0.00000 -0.03535 -0.03498 2.02208 A32 1.86067 0.00247 0.00000 0.01223 0.01244 1.87311 A33 2.10034 -0.00019 0.00000 0.00547 0.00489 2.10523 A34 2.20748 -0.00053 0.00000 0.00672 0.00600 2.21348 A35 1.88358 -0.00311 0.00000 -0.02484 -0.02541 1.85817 A36 2.23254 0.00048 0.00000 -0.01842 -0.01910 2.21343 A37 2.10157 0.00236 0.00000 0.01322 0.01108 2.11264 A38 1.62634 0.00728 0.00000 -0.00023 -0.00135 1.62499 A39 1.47538 -0.00223 0.00000 0.09677 0.09529 1.57066 A40 1.63274 -0.00471 0.00000 -0.12314 -0.12165 1.51109 A41 1.87726 0.00349 0.00000 0.02860 0.02845 1.90571 A42 2.36161 0.00033 0.00000 0.00800 0.00573 2.36734 A43 2.04285 -0.00385 0.00000 -0.03312 -0.03276 2.01009 A44 1.89043 -0.00166 0.00000 -0.01190 -0.01063 1.87981 A45 2.87455 -0.00322 0.00000 -0.11509 -0.11845 2.75610 A46 4.32273 -0.00617 0.00000 0.00217 0.00138 4.32411 D1 -0.65306 0.00182 0.00000 0.03534 0.03659 -0.61646 D2 2.92407 0.00012 0.00000 -0.00476 -0.00322 2.92085 D3 2.68964 0.00087 0.00000 -0.00020 -0.00008 2.68956 D4 -0.01641 -0.00083 0.00000 -0.04030 -0.03990 -0.05632 D5 0.01310 -0.00054 0.00000 -0.04050 -0.04118 -0.02808 D6 -2.91782 -0.00159 0.00000 -0.02221 -0.02352 -2.94135 D7 2.95548 0.00038 0.00000 -0.00607 -0.00548 2.95000 D8 0.02455 -0.00067 0.00000 0.01223 0.01218 0.03673 D9 0.67820 -0.00235 0.00000 -0.09451 -0.09332 0.58488 D10 2.84710 -0.00193 0.00000 -0.09861 -0.09757 2.74953 D11 -1.43734 -0.00073 0.00000 -0.07446 -0.07362 -1.51096 D12 -2.87808 -0.00069 0.00000 -0.05696 -0.05615 -2.93423 D13 -0.70918 -0.00028 0.00000 -0.06106 -0.06040 -0.76958 D14 1.28956 0.00093 0.00000 -0.03691 -0.03644 1.25312 D15 -0.10377 0.00066 0.00000 0.12907 0.13024 0.02647 D16 2.02889 0.00369 0.00000 0.09922 0.09952 2.12840 D17 -2.10359 0.00623 0.00000 0.11213 0.11284 -1.99075 D18 -2.26356 -0.00304 0.00000 0.10557 0.10760 -2.15596 D19 -0.13090 -0.00001 0.00000 0.07572 0.07687 -0.05403 D20 2.01981 0.00253 0.00000 0.08863 0.09020 2.11001 D21 1.97965 -0.00232 0.00000 0.10417 0.10484 2.08449 D22 -2.17088 0.00071 0.00000 0.07432 0.07411 -2.09676 D23 -0.02016 0.00325 0.00000 0.08724 0.08744 0.06727 D24 -0.74161 -0.00313 0.00000 0.09497 0.09543 -0.64618 D25 1.45980 -0.00221 0.00000 0.08774 0.08593 1.54572 D26 -2.74452 -0.00285 0.00000 0.08272 0.08278 -2.66174 D27 -0.50953 0.00045 0.00000 -0.13035 -0.13094 -0.64047 D28 2.94415 0.00112 0.00000 -0.05652 -0.05766 2.88649 D29 -2.65803 -0.00004 0.00000 -0.10103 -0.10002 -2.75804 D30 0.79565 0.00063 0.00000 -0.02720 -0.02674 0.76892 D31 1.55655 0.00136 0.00000 -0.09824 -0.09819 1.45836 D32 -1.27296 0.00203 0.00000 -0.02441 -0.02490 -1.29786 D33 -1.32449 -0.00086 0.00000 -0.11273 -0.11052 -1.43501 D34 0.57339 0.00241 0.00000 -0.10012 -0.09761 0.47578 D35 2.63824 -0.00288 0.00000 -0.12489 -0.12489 2.51335 D36 0.60999 0.00232 0.00000 -0.05461 -0.05392 0.55606 D37 2.50786 0.00559 0.00000 -0.04200 -0.04101 2.46685 D38 -1.71048 0.00030 0.00000 -0.06677 -0.06828 -1.77876 D39 2.11920 0.00555 0.00000 -0.09826 -0.09715 2.02204 D40 -2.26611 0.00881 0.00000 -0.08565 -0.08424 -2.35036 D41 -0.20126 0.00353 0.00000 -0.11042 -0.11152 -0.31278 D42 0.58508 -0.00057 0.00000 0.07942 0.07751 0.66259 D43 -2.76851 0.00052 0.00000 0.06036 0.05907 -2.70944 D44 -2.88508 -0.00133 0.00000 0.00311 0.00232 -2.88277 D45 0.04451 -0.00025 0.00000 -0.01595 -0.01612 0.02839 D46 0.05133 -0.00230 0.00000 -0.15041 -0.15166 -0.10034 D47 -1.83881 -0.00137 0.00000 -0.14364 -0.14642 -1.98522 D48 2.39232 0.00160 0.00000 -0.10055 -0.10045 2.29186 D49 -1.56532 0.00299 0.00000 0.12152 0.12225 -1.44306 D50 2.04210 -0.00019 0.00000 0.07378 0.07386 2.11596 D51 -0.13758 0.00438 0.00000 0.00649 0.00709 -0.13050 D52 -2.81335 0.00121 0.00000 -0.04126 -0.04131 -2.85466 D53 2.97674 0.00134 0.00000 0.03911 0.03935 3.01609 D54 0.30097 -0.00184 0.00000 -0.00864 -0.00904 0.29192 D55 1.76693 -0.00058 0.00000 -0.03748 -0.03901 1.72793 D56 0.17192 -0.00493 0.00000 -0.00132 -0.00201 0.16991 D57 -2.94727 -0.00254 0.00000 -0.02939 -0.02829 -2.97556 D58 0.04969 -0.00250 0.00000 -0.01031 -0.01035 0.03934 D59 -2.70542 -0.00213 0.00000 0.07153 0.06990 -2.63552 D60 2.68823 0.00113 0.00000 0.04098 0.04174 2.72997 D61 -0.06688 0.00149 0.00000 0.12282 0.12198 0.05511 D62 1.54085 -0.00008 0.00000 0.11429 0.11298 1.65383 D63 0.05264 -0.00013 0.00000 0.01198 0.01166 0.06430 D64 -3.02667 0.00072 0.00000 -0.06120 -0.06189 -3.08856 D65 -1.95279 -0.00078 0.00000 0.03231 0.03111 -1.92168 D66 2.84219 -0.00082 0.00000 -0.07001 -0.07022 2.77197 D67 -0.23712 0.00002 0.00000 -0.14319 -0.14377 -0.38089 D68 -1.73853 -0.00368 0.00000 -0.03508 -0.03616 -1.77469 D69 -0.13952 0.00298 0.00000 -0.00744 -0.00704 -0.14656 D70 2.95290 0.00243 0.00000 0.05154 0.05083 3.00374 Item Value Threshold Converged? Maximum Force 0.016405 0.000450 NO RMS Force 0.003287 0.000300 NO Maximum Displacement 0.259653 0.001800 NO RMS Displacement 0.066519 0.001200 NO Predicted change in Energy=-3.228900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465330 2.478525 0.839767 2 6 0 0.788368 3.081477 0.910744 3 6 0 1.800154 2.543370 1.858029 4 6 0 1.697472 1.036866 2.028028 5 6 0 0.640380 0.397593 1.195683 6 6 0 -0.549468 1.090819 1.004397 7 1 0 2.826789 2.816454 1.555947 8 1 0 0.933099 4.124251 0.586506 9 1 0 -1.344963 3.049767 0.507810 10 1 0 2.688583 0.561957 1.746004 11 1 0 1.383771 0.771004 3.075253 12 1 0 0.686917 -0.697765 1.091950 13 1 0 -1.483918 0.561210 0.769868 14 1 0 1.605965 3.052224 2.843697 15 6 0 2.743084 2.675497 -0.980455 16 6 0 1.355431 2.131180 -1.011832 17 6 0 1.445021 0.739968 -0.796273 18 6 0 2.885692 0.439063 -0.577120 19 8 0 3.616786 1.645429 -0.578715 20 1 0 0.562778 2.660861 -1.541584 21 1 0 0.760515 -0.024625 -1.166996 22 8 0 3.548336 -0.569068 -0.394400 23 8 0 3.262524 3.754789 -1.207885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392964 0.000000 3 C 2.484648 1.486815 0.000000 4 C 2.857982 2.501046 1.519539 0.000000 5 C 2.383180 2.703022 2.527476 1.489601 0.000000 6 C 1.399967 2.400270 2.891248 2.469711 1.390285 7 H 3.386024 2.154457 1.104450 2.159897 3.280407 8 H 2.174433 1.101569 2.206295 3.492019 3.787448 9 H 1.100122 2.171281 3.459955 3.952119 3.383605 10 H 3.800219 3.264423 2.174363 1.134626 2.127206 11 H 3.366333 3.221473 2.190043 1.125065 2.055444 12 H 3.388228 3.784944 3.511570 2.215041 1.101243 13 H 2.172211 3.396303 3.987252 3.454050 2.172724 14 H 2.938559 2.098959 1.126137 2.176089 3.270378 15 C 3.694039 2.749976 2.993921 3.581813 3.787583 16 C 2.619969 2.218316 2.933220 3.248886 2.896505 17 C 3.057556 2.971156 3.228575 2.851062 2.175444 18 C 4.170890 3.687121 3.396535 2.925069 2.861115 19 O 4.401115 3.504379 3.169254 3.293816 3.683012 20 H 2.600209 2.498345 3.619706 4.082527 3.552610 21 H 3.434465 3.737064 4.101977 3.494685 2.403113 22 O 5.188497 4.758918 4.221000 3.445703 3.452391 23 O 4.440565 3.326167 3.606368 4.506398 4.891170 6 7 8 9 10 6 C 0.000000 7 H 3.831597 0.000000 8 H 3.402109 2.497241 0.000000 9 H 2.171839 4.307731 2.519975 0.000000 10 H 3.363726 2.266712 4.137160 4.898144 0.000000 11 H 2.850990 2.928218 4.200147 4.385261 1.874337 12 H 2.176086 4.140542 4.854680 4.302761 2.453844 13 H 1.099402 4.928107 4.309391 2.506172 4.285161 14 H 3.446161 1.790056 2.587837 3.763556 2.928895 15 C 4.158334 2.541694 2.798267 4.366593 3.450159 16 C 2.962460 3.037760 2.589474 3.231910 3.441717 17 C 2.709889 3.428413 3.691546 3.849651 2.835720 18 C 3.837488 3.194595 4.329810 5.088349 2.334708 19 O 4.491271 2.559722 3.834641 5.269882 2.727598 20 H 3.191260 3.839877 2.609102 2.826790 4.442148 21 H 2.770419 4.444731 4.507518 4.085327 3.542187 22 O 4.637225 3.973190 5.461582 6.152586 2.568992 23 O 5.149972 2.951119 2.963538 4.966850 4.387373 11 12 13 14 15 11 H 0.000000 12 H 2.564445 0.000000 13 H 3.685438 2.530075 0.000000 14 H 2.303683 4.239774 4.478091 0.000000 15 C 4.682264 4.461119 5.039978 4.007381 0.000000 16 C 4.307569 3.588278 3.701508 3.971926 1.490922 17 C 3.872135 2.491422 3.326174 4.315300 2.337769 18 C 3.963052 2.985429 4.574143 4.490914 2.276984 19 O 4.370636 4.106801 5.386222 4.211339 1.409181 20 H 5.055767 4.269811 3.733672 4.524611 2.251403 21 H 4.360980 2.358256 3.021940 5.125178 3.355001 22 O 4.303443 3.226998 5.287402 5.231810 3.393979 23 O 5.547788 5.634557 6.053029 4.433182 1.219186 16 17 18 19 20 16 C 0.000000 17 C 1.410660 0.000000 18 C 2.322485 1.487987 0.000000 19 O 2.353141 2.362997 1.410610 0.000000 20 H 1.090641 2.241355 3.355966 3.359343 0.000000 21 H 2.241761 1.091140 2.253739 3.360571 2.718685 22 O 3.532901 2.509783 1.220168 2.223208 4.545550 23 O 2.512280 3.544275 3.396161 2.229519 2.932007 21 22 23 21 H 0.000000 22 O 2.943682 0.000000 23 O 4.532735 4.408989 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 -2.232074 0.883390 -0.559773 2 6 0 -1.248650 1.362743 0.302460 3 6 0 -0.921870 0.591896 1.531129 4 6 0 -1.058818 -0.908380 1.332603 5 6 0 -1.453646 -1.309811 -0.046482 6 6 0 -2.354037 -0.500784 -0.730343 7 1 0 0.090544 0.828921 1.903485 8 1 0 -0.977589 2.430392 0.312700 9 1 0 -2.793174 1.571577 -1.209260 10 1 0 -0.065705 -1.406563 1.562636 11 1 0 -1.895296 -1.322265 1.960914 12 1 0 -1.325931 -2.371746 -0.308621 13 1 0 -2.983497 -0.905969 -1.535508 14 1 0 -1.646992 0.939767 2.319399 15 6 0 1.439063 1.128285 -0.230077 16 6 0 0.320745 0.710560 -1.123227 17 6 0 0.314636 -0.699680 -1.157100 18 6 0 1.396401 -1.148281 -0.239141 19 8 0 1.969441 -0.021929 0.387578 20 1 0 -0.056736 1.384552 -1.893125 21 1 0 -0.024811 -1.332604 -1.978543 22 8 0 1.873129 -2.222758 0.088028 23 8 0 1.966015 2.185226 0.072598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187699 0.8824247 0.6814318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0266053993 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999433 -0.018673 -0.004661 0.027612 Ang= -3.86 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) = -0.459376287490E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.001337109 0.005226143 0.000341502 2 6 -0.008395382 0.001634253 0.000722337 3 6 -0.010842474 -0.004007594 0.002992016 4 6 0.003184353 -0.008810141 -0.007420905 5 6 -0.005483457 -0.001186338 0.002698782 6 6 0.001011775 -0.003095178 -0.007827493 7 1 0.010702479 0.003753161 -0.004861974 8 1 -0.000204899 0.000130780 -0.000421250 9 1 0.000251774 -0.000272350 -0.000558152 10 1 -0.004029976 0.002429162 0.010873508 11 1 0.009346297 0.002110922 0.002790388 12 1 -0.000859936 -0.000582844 0.002923569 13 1 -0.000370016 0.000262145 0.001213089 14 1 0.000871632 -0.000773721 0.001620648 15 6 -0.003342367 -0.003355023 0.005904940 16 6 0.006751536 -0.005390103 -0.004280228 17 6 0.000452679 0.012693070 -0.004072262 18 6 0.001731730 0.000292801 0.003381622 19 8 0.001599894 -0.001293056 -0.006654528 20 1 -0.000992875 -0.000129397 0.001015088 21 1 -0.000515979 0.000205467 -0.000205302 22 8 -0.001280240 -0.002755285 -0.000039631 23 8 -0.000923658 0.002913127 -0.000135765 ------------------------------------------------------------------- Cartesian Forces: Max 0.012693070 RMS 0.004372677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011704140 RMS 0.002170655 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08826 -0.00176 0.00604 0.01001 0.01196 Eigenvalues --- 0.01488 0.01768 0.01929 0.02300 0.02466 Eigenvalues --- 0.02695 0.02845 0.03137 0.03426 0.03646 Eigenvalues --- 0.04488 0.04769 0.05476 0.06309 0.07279 Eigenvalues --- 0.07450 0.07732 0.08735 0.08997 0.09788 Eigenvalues --- 0.09885 0.10097 0.10934 0.11159 0.11274 Eigenvalues --- 0.11474 0.12553 0.17406 0.17918 0.18066 Eigenvalues --- 0.18534 0.19452 0.20784 0.22890 0.24191 Eigenvalues --- 0.26290 0.30553 0.31507 0.33918 0.34224 Eigenvalues --- 0.34812 0.35468 0.36276 0.36657 0.37306 Eigenvalues --- 0.37486 0.43552 0.44302 0.47274 0.51557 Eigenvalues --- 0.55295 0.57661 0.63690 0.76982 0.82985 Eigenvalues --- 1.18329 1.21359 2.33220 Eigenvectors required to have negative eigenvalues: D65 D67 D60 D66 D52 1 0.27874 0.25262 0.23445 0.22929 -0.22642 D59 D54 R20 D30 R15 1 -0.22448 -0.21834 -0.19491 -0.16621 0.16399 RFO step: Lambda0=2.738225142D-04 Lambda=-3.52322514D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.08244865 RMS(Int)= 0.00398759 Iteration 2 RMS(Cart)= 0.00577337 RMS(Int)= 0.00100108 Iteration 3 RMS(Cart)= 0.00002953 RMS(Int)= 0.00100091 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00100091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 -0.00259 0.00000 0.00130 0.00167 2.63399 R2 2.64555 0.00322 0.00000 0.00011 0.00027 2.64583 R3 2.07893 -0.00017 0.00000 -0.00106 -0.00106 2.07787 R4 2.80967 0.00642 0.00000 0.00069 0.00089 2.81056 R5 2.08166 0.00022 0.00000 0.00000 0.00000 2.08166 R6 2.87151 0.00178 0.00000 -0.00726 -0.00689 2.86462 R7 2.08711 0.01170 0.00000 0.01243 0.01276 2.09987 R8 2.12809 0.00092 0.00000 0.00048 0.00048 2.12857 R9 2.81494 0.00469 0.00000 0.00753 0.00719 2.82213 R10 2.14413 -0.00591 0.00000 -0.02394 -0.02328 2.12085 R11 2.12607 -0.00051 0.00000 -0.00061 -0.00061 2.12545 R12 2.62726 0.00105 0.00000 0.00104 0.00083 2.62809 R13 2.08105 0.00027 0.00000 -0.00019 -0.00019 2.08085 R14 2.07757 -0.00007 0.00000 0.00017 0.00017 2.07774 R15 4.80311 -0.00037 0.00000 0.04262 0.04200 4.84511 R16 4.41196 0.00658 0.00000 0.00405 0.00446 4.41642 R17 2.81743 -0.00451 0.00000 0.00156 0.00141 2.81884 R18 2.66297 -0.00028 0.00000 0.00141 0.00040 2.66336 R19 2.30393 0.00221 0.00000 0.00063 0.00063 2.30456 R20 2.66576 -0.00680 0.00000 -0.00508 -0.00467 2.66109 R21 2.06101 0.00017 0.00000 0.00187 0.00187 2.06288 R22 2.81189 0.00064 0.00000 0.00029 0.00068 2.81257 R23 2.06195 0.00025 0.00000 -0.00283 -0.00283 2.05913 R24 2.66567 0.00093 0.00000 0.00526 0.00470 2.67036 R25 2.30578 0.00158 0.00000 -0.00110 -0.00110 2.30469 A1 2.06822 -0.00077 0.00000 -0.00629 -0.00632 2.06190 A2 2.10627 0.00037 0.00000 0.00460 0.00463 2.11090 A3 2.09686 0.00041 0.00000 0.00066 0.00070 2.09756 A4 2.08091 0.00203 0.00000 -0.01084 -0.01139 2.06952 A5 2.10948 -0.00126 0.00000 0.00144 0.00137 2.11085 A6 2.02720 -0.00028 0.00000 -0.00044 -0.00028 2.02693 A7 1.96504 0.00069 0.00000 0.01217 0.00990 1.97494 A8 1.94853 0.00017 0.00000 -0.02060 -0.01993 1.92860 A9 1.85123 0.00012 0.00000 -0.00112 -0.00090 1.85033 A10 1.91617 -0.00021 0.00000 0.00159 0.00245 1.91862 A11 1.91602 -0.00111 0.00000 -0.00268 -0.00147 1.91455 A12 1.86289 0.00031 0.00000 0.01069 0.01009 1.87298 A13 1.99426 -0.00246 0.00000 -0.00601 -0.00751 1.98674 A14 1.90512 0.00092 0.00000 0.00218 0.00132 1.90644 A15 1.93613 0.00013 0.00000 -0.00451 -0.00461 1.93151 A16 1.87693 0.00274 0.00000 0.00614 0.00737 1.88430 A17 1.79346 -0.00049 0.00000 0.03111 0.03255 1.82601 A18 1.95629 -0.00092 0.00000 -0.02881 -0.02911 1.92718 A19 2.06035 0.00302 0.00000 0.02548 0.02402 2.08436 A20 2.03701 -0.00200 0.00000 -0.00673 -0.00660 2.03041 A21 2.11667 -0.00066 0.00000 0.00003 0.00002 2.11669 A22 2.04766 0.00041 0.00000 0.00940 0.00879 2.05645 A23 2.09844 -0.00007 0.00000 -0.00265 -0.00230 2.09614 A24 2.11364 0.00013 0.00000 -0.00422 -0.00400 2.10964 A25 1.80146 0.00110 0.00000 -0.01075 -0.01287 1.78859 A26 1.64276 0.00253 0.00000 -0.02272 -0.02356 1.61920 A27 1.30324 -0.00074 0.00000 0.14457 0.14182 1.44506 A28 1.69414 -0.00049 0.00000 -0.08416 -0.08394 1.61019 A29 1.89251 0.00000 0.00000 0.00380 0.00368 1.89620 A30 2.36859 -0.00208 0.00000 -0.00798 -0.00954 2.35905 A31 2.02208 0.00209 0.00000 0.00415 0.00581 2.02789 A32 1.87311 0.00205 0.00000 -0.00702 -0.00729 1.86582 A33 2.10523 -0.00038 0.00000 -0.00133 -0.00194 2.10329 A34 2.21348 -0.00109 0.00000 -0.00986 -0.00968 2.20380 A35 1.85817 0.00084 0.00000 0.01256 0.01256 1.87072 A36 2.21343 -0.00097 0.00000 0.00902 0.00849 2.22192 A37 2.11264 0.00040 0.00000 0.00315 0.00238 2.11503 A38 1.62499 0.00257 0.00000 -0.02182 -0.02326 1.60173 A39 1.57066 0.00195 0.00000 -0.10792 -0.10891 1.46176 A40 1.51109 -0.00201 0.00000 0.12260 0.12423 1.63532 A41 1.90571 -0.00192 0.00000 -0.00987 -0.01040 1.89532 A42 2.36734 0.00141 0.00000 -0.00323 -0.00394 2.36340 A43 2.01009 0.00054 0.00000 0.01334 0.01425 2.02433 A44 1.87981 -0.00044 0.00000 0.00249 0.00327 1.88308 A45 2.75610 -0.00025 0.00000 0.14840 0.14519 2.90129 A46 4.32411 -0.00068 0.00000 -0.00731 -0.00923 4.31488 D1 -0.61646 0.00149 0.00000 -0.01559 -0.01524 -0.63170 D2 2.92085 0.00011 0.00000 0.01296 0.01336 2.93421 D3 2.68956 0.00142 0.00000 -0.00856 -0.00855 2.68101 D4 -0.05632 0.00004 0.00000 0.01999 0.02005 -0.03627 D5 -0.02808 0.00119 0.00000 0.00926 0.00904 -0.01904 D6 -2.94135 -0.00109 0.00000 -0.00231 -0.00273 -2.94408 D7 2.95000 0.00127 0.00000 0.00266 0.00280 2.95279 D8 0.03673 -0.00102 0.00000 -0.00891 -0.00898 0.02775 D9 0.58488 -0.00119 0.00000 0.07407 0.07443 0.65931 D10 2.74953 -0.00082 0.00000 0.06956 0.06977 2.81930 D11 -1.51096 -0.00030 0.00000 0.07110 0.07112 -1.43984 D12 -2.93423 -0.00012 0.00000 0.04740 0.04771 -2.88651 D13 -0.76958 0.00024 0.00000 0.04289 0.04306 -0.72652 D14 1.25312 0.00077 0.00000 0.04442 0.04440 1.29751 D15 0.02647 -0.00061 0.00000 -0.11288 -0.11273 -0.08626 D16 2.12840 0.00194 0.00000 -0.10743 -0.10734 2.02106 D17 -1.99075 0.00149 0.00000 -0.14546 -0.14609 -2.13684 D18 -2.15596 -0.00117 0.00000 -0.09607 -0.09575 -2.25171 D19 -0.05403 0.00138 0.00000 -0.09062 -0.09037 -0.14440 D20 2.11001 0.00094 0.00000 -0.12865 -0.12912 1.98089 D21 2.08449 -0.00076 0.00000 -0.10842 -0.10860 1.97589 D22 -2.09676 0.00178 0.00000 -0.10296 -0.10322 -2.19998 D23 0.06727 0.00134 0.00000 -0.14099 -0.14197 -0.07469 D24 -0.64618 -0.00065 0.00000 -0.08809 -0.08944 -0.73562 D25 1.54572 0.00021 0.00000 -0.08606 -0.08921 1.45651 D26 -2.66174 -0.00106 0.00000 -0.08222 -0.08374 -2.74548 D27 -0.64047 0.00305 0.00000 0.10817 0.10781 -0.53266 D28 2.88649 0.00225 0.00000 0.05838 0.05782 2.94431 D29 -2.75804 0.00149 0.00000 0.10485 0.10571 -2.65233 D30 0.76892 0.00070 0.00000 0.05505 0.05572 0.82463 D31 1.45836 0.00160 0.00000 0.11987 0.11962 1.57798 D32 -1.29786 0.00080 0.00000 0.07008 0.06963 -1.22824 D33 -1.43501 0.00531 0.00000 0.10460 0.10561 -1.32939 D34 0.47578 0.00235 0.00000 0.11169 0.11409 0.58986 D35 2.51335 0.00300 0.00000 0.12261 0.12296 2.63631 D36 0.55606 0.00299 0.00000 0.07340 0.07355 0.62962 D37 2.46685 0.00003 0.00000 0.08048 0.08203 2.54888 D38 -1.77876 0.00068 0.00000 0.09141 0.09089 -1.68787 D39 2.02204 0.00538 0.00000 0.15501 0.15415 2.17619 D40 -2.35036 0.00243 0.00000 0.16210 0.16262 -2.18773 D41 -0.31278 0.00307 0.00000 0.17303 0.17149 -0.14129 D42 0.66259 -0.00247 0.00000 -0.04934 -0.05001 0.61258 D43 -2.70944 -0.00020 0.00000 -0.03742 -0.03789 -2.74732 D44 -2.88277 -0.00190 0.00000 0.00165 0.00138 -2.88139 D45 0.02839 0.00038 0.00000 0.01357 0.01350 0.04190 D46 -0.10034 0.00112 0.00000 0.15078 0.14824 0.04791 D47 -1.98522 0.00178 0.00000 0.14274 0.14031 -1.84491 D48 2.29186 -0.00050 0.00000 0.11651 0.11978 2.41164 D49 -1.44306 0.00148 0.00000 -0.12660 -0.12367 -1.56673 D50 2.11596 0.00046 0.00000 -0.08492 -0.08260 2.03335 D51 -0.13050 0.00153 0.00000 0.01835 0.01814 -0.11236 D52 -2.85466 0.00050 0.00000 0.06003 0.05920 -2.79546 D53 3.01609 0.00019 0.00000 0.02446 0.02473 3.04082 D54 0.29192 -0.00084 0.00000 0.06614 0.06580 0.35772 D55 1.72793 -0.00038 0.00000 0.01162 0.01017 1.73810 D56 0.16991 -0.00288 0.00000 -0.01125 -0.01143 0.15848 D57 -2.97556 -0.00186 0.00000 -0.01603 -0.01666 -2.99222 D58 0.03934 0.00024 0.00000 -0.01688 -0.01643 0.02291 D59 -2.63552 -0.00056 0.00000 -0.07228 -0.07287 -2.70839 D60 2.72997 0.00164 0.00000 -0.05920 -0.05810 2.67186 D61 0.05511 0.00084 0.00000 -0.11460 -0.11454 -0.05943 D62 1.65383 0.00087 0.00000 -0.11290 -0.11423 1.53960 D63 0.06430 -0.00198 0.00000 0.00977 0.00916 0.07346 D64 -3.08856 0.00065 0.00000 0.04011 0.03937 -3.04919 D65 -1.92168 0.00116 0.00000 -0.05970 -0.06023 -1.98192 D66 2.77197 -0.00169 0.00000 0.06297 0.06316 2.83513 D67 -0.38089 0.00094 0.00000 0.09331 0.09337 -0.28752 D68 -1.77469 -0.00021 0.00000 0.06282 0.06373 -1.71096 D69 -0.14656 0.00316 0.00000 0.00190 0.00239 -0.14416 D70 3.00374 0.00111 0.00000 -0.02146 -0.02111 2.98263 Item Value Threshold Converged? Maximum Force 0.011704 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.300516 0.001800 NO RMS Displacement 0.081728 0.001200 NO Predicted change in Energy=-2.073603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493348 2.454669 0.819605 2 6 0 0.745883 3.088480 0.893081 3 6 0 1.742649 2.589854 1.877891 4 6 0 1.738872 1.080425 2.017698 5 6 0 0.663439 0.404378 1.232414 6 6 0 -0.537845 1.067869 1.006997 7 1 0 2.762237 2.943102 1.612503 8 1 0 0.868123 4.133073 0.565464 9 1 0 -1.383816 2.993400 0.464822 10 1 0 2.726670 0.674726 1.672396 11 1 0 1.542797 0.781006 3.083974 12 1 0 0.736422 -0.690978 1.146514 13 1 0 -1.455993 0.509271 0.774923 14 1 0 1.469782 3.063024 2.862983 15 6 0 2.813221 2.627462 -0.931404 16 6 0 1.397458 2.159671 -0.974475 17 6 0 1.423407 0.760801 -0.814840 18 6 0 2.847409 0.364414 -0.640831 19 8 0 3.639115 1.534226 -0.601069 20 1 0 0.639911 2.734526 -1.510496 21 1 0 0.675268 0.043689 -1.151528 22 8 0 3.449739 -0.691907 -0.547138 23 8 0 3.376584 3.695668 -1.101064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393846 0.000000 3 C 2.477484 1.487287 0.000000 4 C 2.882149 2.506606 1.515894 0.000000 5 C 2.390034 2.706723 2.521436 1.493408 0.000000 6 C 1.400111 2.396623 2.876726 2.491007 1.390725 7 H 3.386162 2.145784 1.111204 2.163567 3.315802 8 H 2.176059 1.101567 2.206532 3.490823 3.793400 9 H 1.099561 2.174411 3.454620 3.977698 3.388729 10 H 3.776767 3.218238 2.162924 1.122305 2.126874 11 H 3.474824 3.280171 2.183234 1.124741 2.084081 12 H 3.393273 3.787957 3.508741 2.213987 1.101140 13 H 2.171003 3.393308 3.971986 3.475323 2.170781 14 H 2.898167 2.098855 1.126389 2.172007 3.221389 15 C 3.745569 2.795562 3.006606 3.499250 3.774358 16 C 2.623146 2.185177 2.905203 3.199130 2.913795 17 C 3.035548 2.965488 3.270803 2.867917 2.212654 18 C 4.202701 3.766939 3.537943 2.968047 2.877564 19 O 4.465734 3.608182 3.294871 3.267231 3.673264 20 H 2.606140 2.431809 3.566248 4.048693 3.599125 21 H 3.326238 3.668264 4.098736 3.500010 2.411103 22 O 5.226554 4.865840 4.423221 3.556208 3.483119 23 O 4.495044 3.356469 3.573058 4.387285 4.861982 6 7 8 9 10 6 C 0.000000 7 H 3.843655 0.000000 8 H 3.401055 2.469816 0.000000 9 H 2.171932 4.302262 2.525908 0.000000 10 H 3.354754 2.269445 4.079173 4.871404 0.000000 11 H 2.953844 2.885640 4.246696 4.507739 1.845374 12 H 2.176411 4.186599 4.860703 4.305201 2.470381 13 H 1.099493 4.941512 4.310143 2.504450 4.281063 14 H 3.384657 1.802366 2.604917 3.728143 2.949786 15 C 4.173652 2.563921 2.879389 4.438296 3.255832 16 C 2.977190 3.028010 2.558500 3.240704 3.313275 17 C 2.694418 3.528016 3.685892 3.808219 2.809314 18 C 3.830161 3.425551 4.424422 5.102675 2.337069 19 O 4.500040 2.766541 3.974066 5.338084 2.596140 20 H 3.240776 3.781652 2.513488 2.839783 4.327602 21 H 2.679518 4.516847 4.439405 3.943756 3.546971 22 O 4.627416 4.283690 5.584179 6.161883 2.704967 23 O 5.164495 2.882226 3.043192 5.060295 4.152175 11 12 13 14 15 11 H 0.000000 12 H 2.563343 0.000000 13 H 3.794509 2.526928 0.000000 14 H 2.293856 4.192448 4.409287 0.000000 15 C 4.598547 4.432029 5.062062 4.048693 0.000000 16 C 4.288689 3.614106 3.731809 3.943014 1.491666 17 C 3.900694 2.535058 3.298721 4.339213 2.330149 18 C 3.968594 2.960527 4.532617 4.632177 2.281882 19 O 4.305977 4.053542 5.376245 4.363816 1.409392 20 H 5.073520 4.336254 3.816768 4.463622 2.251685 21 H 4.385854 2.413394 2.910370 5.085660 3.360830 22 O 4.357853 3.198523 5.220813 5.445059 3.401621 23 O 5.419647 5.591487 6.084920 4.444075 1.219519 16 17 18 19 20 16 C 0.000000 17 C 1.408189 0.000000 18 C 2.331657 1.488349 0.000000 19 O 2.357040 2.356532 1.413096 0.000000 20 H 1.091629 2.234591 3.353624 3.356039 0.000000 21 H 2.242831 1.089642 2.254301 3.362900 2.714906 22 O 3.539205 2.507598 1.219588 2.234824 4.534715 23 O 2.508436 3.536986 3.404275 2.233998 2.929301 21 22 23 21 H 0.000000 22 O 2.933271 0.000000 23 O 4.542753 4.423008 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 -2.296289 0.684949 -0.671191 2 6 0 -1.372094 1.326576 0.151602 3 6 0 -1.044842 0.714034 1.466790 4 6 0 -0.981318 -0.799806 1.420013 5 6 0 -1.372005 -1.379662 0.100393 6 6 0 -2.304494 -0.715027 -0.688810 7 1 0 -0.088064 1.121350 1.858510 8 1 0 -1.189304 2.409137 0.061607 9 1 0 -2.888107 1.250504 -1.405312 10 1 0 0.065802 -1.133079 1.648134 11 1 0 -1.705114 -1.250355 2.153612 12 1 0 -1.159561 -2.450309 -0.044844 13 1 0 -2.882425 -1.253474 -1.453634 14 1 0 -1.860961 1.038125 2.172245 15 6 0 1.392170 1.168477 -0.234425 16 6 0 0.289245 0.683387 -1.113807 17 6 0 0.355841 -0.723225 -1.115946 18 6 0 1.475572 -1.111804 -0.215729 19 8 0 1.997001 0.056226 0.384819 20 1 0 -0.095736 1.312883 -1.918281 21 1 0 -0.008402 -1.400449 -1.887967 22 8 0 2.022875 -2.158606 0.087683 23 8 0 1.850269 2.260914 0.055322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174243 0.8711184 0.6729971 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 470.0695007642 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999202 0.028948 0.002685 -0.027394 Ang= 4.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478970561701E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.002773981 0.005199897 -0.000577835 2 6 -0.010052771 0.001554195 0.003978847 3 6 -0.005246669 0.000112013 0.000388280 4 6 -0.005313974 -0.007759465 -0.006460244 5 6 -0.005337702 0.001756361 0.003620927 6 6 0.004400709 -0.005731955 -0.003821587 7 1 0.007214486 0.002626173 -0.002027116 8 1 -0.000209288 0.000090781 -0.000317704 9 1 0.000205509 -0.000113774 -0.000601968 10 1 0.002753395 -0.001093717 0.006816331 11 1 0.005824663 0.001815025 0.001251501 12 1 -0.000958096 -0.000291807 0.002345715 13 1 -0.000363927 0.000095842 0.001085766 14 1 0.001554637 -0.000380811 0.001179988 15 6 -0.002415138 -0.002303616 0.006720493 16 6 0.005935457 -0.007783004 -0.008057339 17 6 0.000784907 0.009270625 -0.000619385 18 6 -0.001518269 0.004215395 0.000906971 19 8 0.001859905 -0.001853932 -0.006011783 20 1 -0.000725544 0.000218015 0.000418084 21 1 -0.000441723 -0.000089302 -0.001488308 22 8 -0.000519468 -0.000718777 0.001200521 23 8 -0.000205080 0.001165837 0.000069845 ------------------------------------------------------------------- Cartesian Forces: Max 0.010052771 RMS 0.003745339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007789711 RMS 0.002150399 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06692 0.00221 0.00633 0.00895 0.01156 Eigenvalues --- 0.01426 0.01476 0.01803 0.02297 0.02428 Eigenvalues --- 0.02515 0.02951 0.03177 0.03381 0.03506 Eigenvalues --- 0.04466 0.04571 0.05340 0.06300 0.07213 Eigenvalues --- 0.07535 0.07728 0.08585 0.08875 0.09634 Eigenvalues --- 0.09885 0.10086 0.10942 0.11269 0.11442 Eigenvalues --- 0.11501 0.12874 0.17599 0.17918 0.18128 Eigenvalues --- 0.19199 0.19751 0.21006 0.22931 0.24342 Eigenvalues --- 0.26253 0.30758 0.31529 0.33919 0.34389 Eigenvalues --- 0.34976 0.35479 0.36323 0.36661 0.37325 Eigenvalues --- 0.37527 0.43676 0.44451 0.47254 0.51517 Eigenvalues --- 0.56041 0.57879 0.63924 0.77100 0.83160 Eigenvalues --- 1.18339 1.21401 2.45552 Eigenvectors required to have negative eigenvalues: D65 D67 D66 D52 D60 1 0.27376 0.25277 0.25014 -0.24356 0.24299 D59 D54 D50 D1 R20 1 -0.24007 -0.18199 -0.17947 0.17570 -0.17510 RFO step: Lambda0=5.587635096D-04 Lambda=-2.28631575D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02512316 RMS(Int)= 0.00065957 Iteration 2 RMS(Cart)= 0.00090361 RMS(Int)= 0.00025059 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00025059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 -0.00369 0.00000 -0.00099 -0.00094 2.63305 R2 2.64583 0.00388 0.00000 -0.00286 -0.00271 2.64312 R3 2.07787 -0.00003 0.00000 -0.00013 -0.00013 2.07773 R4 2.81056 0.00405 0.00000 0.00344 0.00338 2.81394 R5 2.08166 0.00016 0.00000 -0.00020 -0.00020 2.08146 R6 2.86462 0.00366 0.00000 0.00963 0.00945 2.87408 R7 2.09987 0.00779 0.00000 0.01591 0.01599 2.11586 R8 2.12857 0.00050 0.00000 0.00081 0.00081 2.12937 R9 2.82213 0.00022 0.00000 -0.00458 -0.00463 2.81750 R10 2.12085 0.00143 0.00000 -0.01450 -0.01445 2.10640 R11 2.12545 -0.00031 0.00000 -0.00101 -0.00101 2.12444 R12 2.62809 -0.00328 0.00000 -0.00053 -0.00044 2.62765 R13 2.08085 0.00004 0.00000 -0.00018 -0.00018 2.08067 R14 2.07774 0.00003 0.00000 0.00015 0.00015 2.07789 R15 4.84511 0.00249 0.00000 -0.03075 -0.03092 4.81419 R16 4.41642 0.00518 0.00000 0.00664 0.00676 4.42318 R17 2.81884 -0.00268 0.00000 -0.00251 -0.00266 2.81618 R18 2.66336 -0.00212 0.00000 -0.00656 -0.00645 2.65691 R19 2.30456 0.00092 0.00000 0.00151 0.00151 2.30606 R20 2.66109 -0.00622 0.00000 -0.00697 -0.00708 2.65401 R21 2.06288 0.00041 0.00000 0.00043 0.00043 2.06331 R22 2.81257 -0.00089 0.00000 -0.00115 -0.00106 2.81151 R23 2.05913 0.00082 0.00000 0.00660 0.00660 2.06573 R24 2.67036 -0.00060 0.00000 -0.00067 -0.00055 2.66981 R25 2.30469 0.00046 0.00000 0.00118 0.00118 2.30587 A1 2.06190 -0.00040 0.00000 0.00279 0.00269 2.06459 A2 2.11090 0.00012 0.00000 -0.00126 -0.00145 2.10945 A3 2.09756 0.00030 0.00000 0.00343 0.00324 2.10080 A4 2.06952 0.00099 0.00000 0.00449 0.00429 2.07381 A5 2.11085 -0.00059 0.00000 -0.00130 -0.00128 2.10957 A6 2.02693 0.00009 0.00000 0.00385 0.00385 2.03078 A7 1.97494 -0.00033 0.00000 0.00468 0.00464 1.97957 A8 1.92860 0.00246 0.00000 0.00024 0.00075 1.92935 A9 1.85033 -0.00099 0.00000 0.00540 0.00538 1.85571 A10 1.91862 -0.00105 0.00000 -0.00512 -0.00565 1.91297 A11 1.91455 0.00007 0.00000 -0.00350 -0.00341 1.91114 A12 1.87298 -0.00014 0.00000 -0.00170 -0.00174 1.87124 A13 1.98674 -0.00115 0.00000 -0.00725 -0.00721 1.97953 A14 1.90644 0.00011 0.00000 0.00188 0.00168 1.90812 A15 1.93151 0.00205 0.00000 0.00650 0.00629 1.93780 A16 1.88430 0.00297 0.00000 0.00644 0.00659 1.89088 A17 1.82601 -0.00383 0.00000 0.01970 0.01992 1.84593 A18 1.92718 -0.00024 0.00000 -0.02810 -0.02811 1.89907 A19 2.08436 0.00202 0.00000 0.01264 0.01249 2.09685 A20 2.03041 -0.00120 0.00000 -0.01189 -0.01195 2.01846 A21 2.11669 -0.00077 0.00000 0.00568 0.00568 2.12237 A22 2.05645 0.00080 0.00000 0.00036 0.00028 2.05673 A23 2.09614 -0.00022 0.00000 0.00401 0.00377 2.09991 A24 2.10964 -0.00027 0.00000 0.00242 0.00218 2.11182 A25 1.78859 0.00500 0.00000 0.00017 0.00052 1.78911 A26 1.61920 0.00567 0.00000 -0.00789 -0.00805 1.61114 A27 1.44506 -0.00109 0.00000 0.06998 0.06995 1.51501 A28 1.61019 -0.00211 0.00000 -0.03106 -0.03135 1.57885 A29 1.89620 -0.00029 0.00000 0.00208 0.00146 1.89766 A30 2.35905 -0.00052 0.00000 -0.00893 -0.00907 2.34998 A31 2.02789 0.00083 0.00000 0.00700 0.00764 2.03553 A32 1.86582 0.00218 0.00000 0.00284 0.00236 1.86819 A33 2.10329 -0.00077 0.00000 0.00121 0.00143 2.10472 A34 2.20380 -0.00055 0.00000 -0.00441 -0.00419 2.19961 A35 1.87072 -0.00069 0.00000 0.00244 0.00205 1.87277 A36 2.22192 -0.00017 0.00000 -0.00862 -0.00865 2.21327 A37 2.11503 0.00062 0.00000 -0.00541 -0.00546 2.10957 A38 1.60173 0.00542 0.00000 -0.01631 -0.01615 1.58559 A39 1.46176 0.00054 0.00000 0.02391 0.02400 1.48576 A40 1.63532 -0.00380 0.00000 -0.03205 -0.03173 1.60359 A41 1.89532 0.00019 0.00000 -0.00172 -0.00192 1.89340 A42 2.36340 0.00063 0.00000 0.01377 0.01282 2.37622 A43 2.02433 -0.00085 0.00000 -0.01148 -0.01094 2.01339 A44 1.88308 -0.00069 0.00000 0.00708 0.00570 1.88878 A45 2.90129 -0.00106 0.00000 0.01947 0.01921 2.92051 A46 4.31488 -0.00478 0.00000 0.00726 0.00701 4.32189 D1 -0.63170 0.00134 0.00000 0.02701 0.02695 -0.60475 D2 2.93421 -0.00002 0.00000 0.00736 0.00732 2.94153 D3 2.68101 0.00120 0.00000 -0.00613 -0.00614 2.67487 D4 -0.03627 -0.00017 0.00000 -0.02578 -0.02577 -0.06204 D5 -0.01904 0.00057 0.00000 -0.01601 -0.01604 -0.03508 D6 -2.94408 -0.00098 0.00000 -0.05090 -0.05095 -2.99502 D7 2.95279 0.00069 0.00000 0.01639 0.01641 2.96920 D8 0.02775 -0.00085 0.00000 -0.01850 -0.01850 0.00925 D9 0.65931 -0.00140 0.00000 -0.00946 -0.00937 0.64994 D10 2.81930 -0.00115 0.00000 -0.01256 -0.01280 2.80650 D11 -1.43984 -0.00063 0.00000 -0.01145 -0.01147 -1.45132 D12 -2.88651 -0.00027 0.00000 0.00801 0.00814 -2.87837 D13 -0.72652 -0.00003 0.00000 0.00491 0.00471 -0.72181 D14 1.29751 0.00049 0.00000 0.00602 0.00604 1.30356 D15 -0.08626 -0.00004 0.00000 -0.01405 -0.01404 -0.10029 D16 2.02106 0.00308 0.00000 -0.00928 -0.00922 2.01184 D17 -2.13684 0.00417 0.00000 -0.03892 -0.03911 -2.17595 D18 -2.25171 -0.00220 0.00000 -0.01386 -0.01408 -2.26579 D19 -0.14440 0.00091 0.00000 -0.00909 -0.00926 -0.15366 D20 1.98089 0.00200 0.00000 -0.03873 -0.03915 1.94173 D21 1.97589 -0.00144 0.00000 -0.00664 -0.00662 1.96927 D22 -2.19998 0.00167 0.00000 -0.00188 -0.00180 -2.20178 D23 -0.07469 0.00276 0.00000 -0.03151 -0.03170 -0.10639 D24 -0.73562 -0.00246 0.00000 -0.01286 -0.01276 -0.74838 D25 1.45651 -0.00190 0.00000 -0.01037 -0.01033 1.44618 D26 -2.74548 -0.00249 0.00000 -0.01844 -0.01857 -2.76405 D27 -0.53266 0.00177 0.00000 0.02143 0.02137 -0.51129 D28 2.94431 0.00178 0.00000 0.00032 0.00033 2.94463 D29 -2.65233 0.00025 0.00000 0.01914 0.01924 -2.63310 D30 0.82463 0.00026 0.00000 -0.00197 -0.00180 0.82283 D31 1.57798 0.00107 0.00000 0.03854 0.03845 1.61643 D32 -1.22824 0.00108 0.00000 0.01743 0.01741 -1.21083 D33 -1.32939 0.00263 0.00000 0.03077 0.03091 -1.29849 D34 0.58986 0.00184 0.00000 0.01870 0.01834 0.60820 D35 2.63631 0.00032 0.00000 0.01316 0.01259 2.64890 D36 0.62962 0.00208 0.00000 0.02000 0.02032 0.64993 D37 2.54888 0.00130 0.00000 0.00793 0.00774 2.55662 D38 -1.68787 -0.00022 0.00000 0.00239 0.00200 -1.68587 D39 2.17619 0.00559 0.00000 0.05732 0.05753 2.23372 D40 -2.18773 0.00480 0.00000 0.04525 0.04495 -2.14278 D41 -0.14129 0.00328 0.00000 0.03971 0.03921 -0.10208 D42 0.61258 -0.00140 0.00000 -0.00426 -0.00433 0.60825 D43 -2.74732 0.00017 0.00000 0.03112 0.03103 -2.71629 D44 -2.88139 -0.00145 0.00000 0.01458 0.01466 -2.86673 D45 0.04190 0.00012 0.00000 0.04995 0.05002 0.09191 D46 0.04791 -0.00027 0.00000 0.02539 0.02540 0.07331 D47 -1.84491 0.00070 0.00000 0.02175 0.02213 -1.82278 D48 2.41164 -0.00042 0.00000 0.01218 0.01294 2.42458 D49 -1.56673 0.00235 0.00000 -0.00937 -0.00934 -1.57607 D50 2.03335 0.00079 0.00000 -0.00745 -0.00738 2.02597 D51 -0.11236 0.00309 0.00000 0.06187 0.06184 -0.05053 D52 -2.79546 0.00153 0.00000 0.06379 0.06380 -2.73166 D53 3.04082 -0.00032 0.00000 0.04434 0.04427 3.08510 D54 0.35772 -0.00189 0.00000 0.04626 0.04624 0.40396 D55 1.73810 0.00145 0.00000 -0.06079 -0.06089 1.67721 D56 0.15848 -0.00425 0.00000 -0.07569 -0.07580 0.08269 D57 -2.99222 -0.00157 0.00000 -0.06203 -0.06194 -3.05415 D58 0.02291 -0.00095 0.00000 -0.02341 -0.02335 -0.00045 D59 -2.70839 -0.00046 0.00000 0.00724 0.00726 -2.70113 D60 2.67186 0.00072 0.00000 -0.02338 -0.02338 2.64848 D61 -0.05943 0.00121 0.00000 0.00727 0.00723 -0.05221 D62 1.53960 0.00087 0.00000 -0.00274 -0.00257 1.53703 D63 0.07346 -0.00151 0.00000 -0.02252 -0.02250 0.05096 D64 -3.04919 0.00109 0.00000 -0.06325 -0.06340 -3.11258 D65 -1.98192 0.00022 0.00000 -0.03219 -0.03204 -2.01396 D66 2.83513 -0.00217 0.00000 -0.05197 -0.05197 2.78315 D67 -0.28752 0.00043 0.00000 -0.09270 -0.09287 -0.38039 D68 -1.71096 -0.00235 0.00000 0.07029 0.07018 -1.64078 D69 -0.14416 0.00356 0.00000 0.06123 0.06134 -0.08283 D70 2.98263 0.00154 0.00000 0.09333 0.09296 3.07559 Item Value Threshold Converged? Maximum Force 0.007790 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.115631 0.001800 NO RMS Displacement 0.025109 0.001200 NO Predicted change in Energy=-9.498675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497271 2.440401 0.791478 2 6 0 0.732408 3.089001 0.884368 3 6 0 1.731331 2.595716 1.872377 4 6 0 1.746808 1.081298 2.011750 5 6 0 0.669560 0.403689 1.234999 6 6 0 -0.534053 1.056976 0.994163 7 1 0 2.757060 2.959258 1.609003 8 1 0 0.847148 4.133041 0.552661 9 1 0 -1.391524 2.974578 0.439561 10 1 0 2.730233 0.688811 1.663477 11 1 0 1.591897 0.773073 3.081721 12 1 0 0.759224 -0.690423 1.150283 13 1 0 -1.455512 0.491109 0.794755 14 1 0 1.455969 3.061611 2.860725 15 6 0 2.831101 2.621204 -0.914940 16 6 0 1.409469 2.176232 -0.957720 17 6 0 1.409785 0.781277 -0.794774 18 6 0 2.827288 0.352914 -0.650907 19 8 0 3.646404 1.503973 -0.662259 20 1 0 0.660612 2.759630 -1.497171 21 1 0 0.644659 0.081277 -1.140508 22 8 0 3.416662 -0.706573 -0.512890 23 8 0 3.398727 3.692774 -1.051731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393349 0.000000 3 C 2.481761 1.489074 0.000000 4 C 2.893461 2.516122 1.520897 0.000000 5 C 2.388808 2.708836 2.517656 1.490959 0.000000 6 C 1.398678 2.396895 2.875926 2.497680 1.390493 7 H 3.395325 2.154332 1.119664 2.170149 3.320914 8 H 2.174747 1.101460 2.210610 3.500209 3.795416 9 H 1.099490 2.173024 3.456692 3.988159 3.389729 10 H 3.774286 3.218576 2.162806 1.114659 2.123973 11 H 3.519918 3.306147 2.191799 1.124205 2.097029 12 H 3.392577 3.788862 3.502159 2.203733 1.101044 13 H 2.172091 3.397656 3.968200 3.476241 2.171955 14 H 2.912531 2.104823 1.126816 2.174163 3.213405 15 C 3.744678 2.803722 2.996545 3.480304 3.769863 16 C 2.600988 2.164451 2.879065 3.182834 2.915029 17 C 2.984251 2.933249 3.241801 2.842564 2.193281 18 C 4.182197 3.772501 3.549401 2.964410 2.866184 19 O 4.490021 3.660019 3.359135 3.307180 3.697541 20 H 2.584669 2.405279 3.539373 4.038458 3.607671 21 H 3.256078 3.626875 4.071945 3.485900 2.397416 22 O 5.188805 4.854270 4.408509 3.515495 3.440112 23 O 4.488280 3.349966 3.540360 4.351270 4.847222 6 7 8 9 10 6 C 0.000000 7 H 3.850731 0.000000 8 H 3.400708 2.478182 0.000000 9 H 2.172565 4.310287 2.523188 0.000000 10 H 3.352476 2.271259 4.079539 4.869454 0.000000 11 H 2.993019 2.881997 4.270852 4.552849 1.820529 12 H 2.179528 4.185922 4.861140 4.308489 2.459783 13 H 1.099570 4.949800 4.315613 2.509557 4.279513 14 H 3.385677 1.808347 2.616445 3.738693 2.947428 15 C 4.173218 2.547558 2.894058 4.448607 3.223748 16 C 2.973191 3.002865 2.535065 3.230374 3.290519 17 C 2.656089 3.512392 3.656018 3.765831 2.791976 18 C 3.807962 3.450385 4.433835 5.085334 2.340645 19 O 4.518823 2.840321 4.027886 5.362593 2.629240 20 H 3.245459 3.752768 2.474443 2.829912 4.308285 21 H 2.626437 4.506087 4.395977 3.874772 3.546977 22 O 4.581426 4.286703 5.582084 6.129983 2.674856 23 O 5.157506 2.833600 3.046057 5.068161 4.104026 11 12 13 14 15 11 H 0.000000 12 H 2.562346 0.000000 13 H 3.820526 2.535246 0.000000 14 H 2.303198 4.181964 4.399140 0.000000 15 C 4.574332 4.418675 5.082855 4.042350 0.000000 16 C 4.280096 3.617210 3.757516 3.920023 1.490257 17 C 3.880779 2.524356 3.289487 4.308681 2.328070 18 C 3.954142 2.934234 4.522324 4.642103 2.283609 19 O 4.332735 4.054194 5.401697 4.431214 1.405978 20 H 5.077396 4.349897 3.857084 4.440163 2.251483 21 H 4.382129 2.419994 2.885121 5.054748 3.358964 22 O 4.294223 3.135025 5.184830 5.424464 3.402738 23 O 5.373519 5.570301 6.101131 4.413614 1.220316 16 17 18 19 20 16 C 0.000000 17 C 1.404441 0.000000 18 C 2.329986 1.487786 0.000000 19 O 2.354380 2.354212 1.412804 0.000000 20 H 1.091855 2.229014 3.347078 3.344952 0.000000 21 H 2.237674 1.093137 2.253301 3.356077 2.702043 22 O 3.540800 2.514103 1.220214 2.227466 4.536428 23 O 2.503174 3.535355 3.412018 2.236936 2.926849 21 22 23 21 H 0.000000 22 O 2.949341 0.000000 23 O 4.542651 4.432259 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 -2.285793 0.675354 -0.686811 2 6 0 -1.375506 1.333679 0.137451 3 6 0 -1.040220 0.734806 1.458918 4 6 0 -0.961433 -0.783809 1.431924 5 6 0 -1.367567 -1.375116 0.124878 6 6 0 -2.297444 -0.723245 -0.677534 7 1 0 -0.077460 1.154105 1.847415 8 1 0 -1.196469 2.415284 0.031200 9 1 0 -2.886466 1.231352 -1.420933 10 1 0 0.083720 -1.102952 1.651624 11 1 0 -1.647531 -1.237023 2.198542 12 1 0 -1.143815 -2.445443 -0.004095 13 1 0 -2.900940 -1.278141 -1.410294 14 1 0 -1.854449 1.056661 2.168252 15 6 0 1.398851 1.161366 -0.228761 16 6 0 0.282419 0.693568 -1.098021 17 6 0 0.324463 -0.710237 -1.102091 18 6 0 1.464129 -1.121288 -0.238549 19 8 0 2.043059 0.039362 0.321581 20 1 0 -0.099263 1.326971 -1.901306 21 1 0 -0.056304 -1.374663 -1.882158 22 8 0 1.977947 -2.175835 0.097378 23 8 0 1.844942 2.254395 0.080208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183553 0.8764654 0.6744249 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 470.4500831388 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001603 -0.002543 0.001908 Ang= 0.41 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) = -0.488141838618E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.001562553 0.003305998 0.003627366 2 6 -0.003884709 -0.000152194 0.001698629 3 6 -0.001528345 -0.000345597 0.001072542 4 6 -0.007596469 -0.000941756 -0.004197014 5 6 -0.001148424 -0.000333299 0.000682204 6 6 0.000867934 -0.002369245 -0.001018535 7 1 0.001905022 0.001231025 -0.000898604 8 1 -0.000155552 0.000564695 0.000716148 9 1 0.000230876 -0.000365822 -0.001207775 10 1 0.007132091 -0.002454187 0.003538396 11 1 0.003209110 0.002604405 0.001245436 12 1 -0.002221051 -0.001054340 0.002607506 13 1 0.000201221 0.000034112 -0.000285469 14 1 0.001461458 -0.000454860 0.000315688 15 6 -0.002074343 -0.000200679 0.001794889 16 6 0.002834557 -0.000234808 -0.004893995 17 6 -0.000356921 -0.002387098 -0.002367276 18 6 0.000202640 0.003561099 0.003201510 19 8 0.003442682 -0.000454867 -0.003113884 20 1 -0.000253666 0.000455066 -0.000888136 21 1 0.001134311 0.000813641 -0.001623672 22 8 -0.002178439 -0.000692084 -0.000729168 23 8 0.000338569 -0.000129203 0.000723213 ------------------------------------------------------------------- Cartesian Forces: Max 0.007596469 RMS 0.002263017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008612556 RMS 0.002264668 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06203 -0.00017 0.00648 0.00955 0.01164 Eigenvalues --- 0.01314 0.01536 0.01809 0.02336 0.02400 Eigenvalues --- 0.02550 0.03010 0.03187 0.03377 0.03505 Eigenvalues --- 0.04532 0.04566 0.05295 0.06305 0.07208 Eigenvalues --- 0.07560 0.07752 0.08511 0.08907 0.09611 Eigenvalues --- 0.09894 0.10101 0.10990 0.11334 0.11514 Eigenvalues --- 0.11581 0.12910 0.17628 0.17909 0.18165 Eigenvalues --- 0.19226 0.19877 0.21104 0.22944 0.24401 Eigenvalues --- 0.26321 0.30794 0.31545 0.33924 0.34467 Eigenvalues --- 0.35010 0.35483 0.36356 0.36663 0.37329 Eigenvalues --- 0.37533 0.43727 0.44540 0.47253 0.51490 Eigenvalues --- 0.56258 0.57942 0.63995 0.77142 0.83215 Eigenvalues --- 1.18343 1.21418 2.47655 Eigenvectors required to have negative eigenvalues: D65 D59 D66 D60 D52 1 0.26806 -0.24649 0.24335 0.23719 -0.22714 D67 D1 D50 D9 R20 1 0.21990 0.19429 -0.18844 -0.17915 -0.17597 RFO step: Lambda0=1.585778966D-04 Lambda=-2.35108962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.07630978 RMS(Int)= 0.00357863 Iteration 2 RMS(Cart)= 0.00483297 RMS(Int)= 0.00112616 Iteration 3 RMS(Cart)= 0.00002146 RMS(Int)= 0.00112609 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00112609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00018 0.00000 -0.00101 -0.00097 2.63208 R2 2.64312 0.00162 0.00000 0.00139 0.00159 2.64471 R3 2.07773 0.00002 0.00000 -0.00100 -0.00100 2.07673 R4 2.81394 0.00124 0.00000 0.00032 0.00023 2.81418 R5 2.08146 0.00030 0.00000 -0.00021 -0.00021 2.08125 R6 2.87408 0.00034 0.00000 -0.00606 -0.00523 2.86885 R7 2.11586 0.00280 0.00000 -0.01754 -0.01780 2.09805 R8 2.12937 -0.00027 0.00000 -0.00193 -0.00193 2.12744 R9 2.81750 0.00137 0.00000 0.00103 0.00096 2.81846 R10 2.10640 0.00694 0.00000 0.02457 0.02604 2.13244 R11 2.12444 0.00003 0.00000 -0.00281 -0.00281 2.12163 R12 2.62765 -0.00038 0.00000 -0.00416 -0.00400 2.62365 R13 2.08067 0.00067 0.00000 0.00118 0.00118 2.08185 R14 2.07789 -0.00013 0.00000 0.00063 0.00063 2.07851 R15 4.81419 0.00388 0.00000 0.00373 0.00277 4.81696 R16 4.42318 0.00508 0.00000 -0.07972 -0.07895 4.34423 R17 2.81618 -0.00095 0.00000 -0.00765 -0.00781 2.80836 R18 2.65691 -0.00036 0.00000 0.00734 0.00668 2.66359 R19 2.30606 -0.00004 0.00000 -0.00136 -0.00136 2.30471 R20 2.65401 0.00171 0.00000 0.00623 0.00548 2.65948 R21 2.06331 0.00086 0.00000 0.00154 0.00154 2.06484 R22 2.81151 -0.00121 0.00000 0.01254 0.01226 2.82377 R23 2.06573 -0.00080 0.00000 -0.01837 -0.01837 2.04736 R24 2.66981 0.00142 0.00000 0.00106 0.00132 2.67114 R25 2.30587 -0.00053 0.00000 -0.00152 -0.00152 2.30435 A1 2.06459 -0.00070 0.00000 -0.00421 -0.00461 2.05998 A2 2.10945 0.00041 0.00000 0.00708 0.00709 2.11654 A3 2.10080 0.00019 0.00000 -0.00608 -0.00604 2.09476 A4 2.07381 0.00031 0.00000 -0.00176 -0.00192 2.07188 A5 2.10957 -0.00015 0.00000 0.00430 0.00448 2.11405 A6 2.03078 -0.00032 0.00000 -0.00382 -0.00379 2.02699 A7 1.97957 0.00016 0.00000 -0.00746 -0.00777 1.97180 A8 1.92935 0.00262 0.00000 -0.01618 -0.01506 1.91430 A9 1.85571 -0.00191 0.00000 0.00610 0.00608 1.86178 A10 1.91297 -0.00129 0.00000 0.01169 0.01027 1.92324 A11 1.91114 0.00067 0.00000 0.00129 0.00183 1.91297 A12 1.87124 -0.00029 0.00000 0.00515 0.00523 1.87647 A13 1.97953 -0.00016 0.00000 0.01405 0.01259 1.99212 A14 1.90812 0.00012 0.00000 -0.01597 -0.01611 1.89201 A15 1.93780 0.00238 0.00000 -0.01596 -0.01686 1.92094 A16 1.89088 0.00263 0.00000 -0.00764 -0.00645 1.88444 A17 1.84593 -0.00574 0.00000 0.02819 0.02971 1.87564 A18 1.89907 0.00071 0.00000 -0.00184 -0.00253 1.89654 A19 2.09685 0.00007 0.00000 0.00335 0.00272 2.09957 A20 2.01846 0.00090 0.00000 0.01467 0.01484 2.03331 A21 2.12237 -0.00128 0.00000 -0.01147 -0.01131 2.11107 A22 2.05673 0.00073 0.00000 0.01355 0.01334 2.07007 A23 2.09991 -0.00017 0.00000 -0.00481 -0.00480 2.09512 A24 2.11182 -0.00043 0.00000 -0.00588 -0.00582 2.10600 A25 1.78911 0.00861 0.00000 0.02957 0.02716 1.81627 A26 1.61114 0.00654 0.00000 -0.04339 -0.04356 1.56759 A27 1.51501 -0.00218 0.00000 0.16910 0.16573 1.68074 A28 1.57885 -0.00254 0.00000 -0.10468 -0.10394 1.47491 A29 1.89766 -0.00013 0.00000 0.01448 0.01445 1.91211 A30 2.34998 0.00053 0.00000 -0.00822 -0.01178 2.33820 A31 2.03553 -0.00042 0.00000 -0.00613 -0.00283 2.03270 A32 1.86819 0.00086 0.00000 -0.00589 -0.00662 1.86156 A33 2.10472 -0.00097 0.00000 -0.00459 -0.00500 2.09972 A34 2.19961 0.00042 0.00000 -0.00855 -0.00800 2.19161 A35 1.87277 -0.00097 0.00000 0.00246 0.00203 1.87480 A36 2.21327 0.00052 0.00000 -0.00756 -0.00699 2.20628 A37 2.10957 0.00030 0.00000 0.00611 0.00641 2.11598 A38 1.58559 0.00696 0.00000 -0.03590 -0.03741 1.54818 A39 1.48576 -0.00168 0.00000 -0.04173 -0.04152 1.44424 A40 1.60359 -0.00278 0.00000 0.09660 0.09879 1.70238 A41 1.89340 0.00062 0.00000 0.00175 0.00163 1.89503 A42 2.37622 -0.00079 0.00000 -0.02946 -0.02965 2.34657 A43 2.01339 0.00022 0.00000 0.02839 0.02803 2.04142 A44 1.88878 -0.00004 0.00000 -0.00536 -0.00758 1.88119 A45 2.92051 -0.00153 0.00000 0.12755 0.12542 3.04593 A46 4.32189 -0.00794 0.00000 -0.04101 -0.04317 4.27872 D1 -0.60475 -0.00026 0.00000 -0.01157 -0.01172 -0.61647 D2 2.94153 0.00024 0.00000 -0.00708 -0.00738 2.93415 D3 2.67487 0.00050 0.00000 0.01534 0.01549 2.69035 D4 -0.06204 0.00101 0.00000 0.01984 0.01983 -0.04221 D5 -0.03508 0.00069 0.00000 0.01648 0.01663 -0.01845 D6 -2.99502 -0.00003 0.00000 -0.00046 -0.00030 -2.99532 D7 2.96920 -0.00005 0.00000 -0.00922 -0.00915 2.96005 D8 0.00925 -0.00077 0.00000 -0.02615 -0.02608 -0.01682 D9 0.64994 0.00011 0.00000 0.03790 0.03807 0.68801 D10 2.80650 0.00055 0.00000 0.03534 0.03448 2.84099 D11 -1.45132 0.00047 0.00000 0.03661 0.03634 -1.41497 D12 -2.87837 -0.00035 0.00000 0.03544 0.03581 -2.84256 D13 -0.72181 0.00009 0.00000 0.03288 0.03223 -0.68958 D14 1.30356 0.00002 0.00000 0.03416 0.03409 1.33764 D15 -0.10029 -0.00010 0.00000 -0.06556 -0.06587 -0.16617 D16 2.01184 0.00324 0.00000 -0.07736 -0.07733 1.93451 D17 -2.17595 0.00569 0.00000 -0.10000 -0.10063 -2.27659 D18 -2.26579 -0.00266 0.00000 -0.04793 -0.04840 -2.31419 D19 -0.15366 0.00068 0.00000 -0.05973 -0.05986 -0.21352 D20 1.94173 0.00313 0.00000 -0.08237 -0.08316 1.85857 D21 1.96927 -0.00195 0.00000 -0.06173 -0.06193 1.90735 D22 -2.20178 0.00139 0.00000 -0.07354 -0.07338 -2.27516 D23 -0.10639 0.00384 0.00000 -0.09618 -0.09669 -0.20308 D24 -0.74838 -0.00361 0.00000 -0.09823 -0.09858 -0.84695 D25 1.44618 -0.00247 0.00000 -0.11086 -0.11185 1.33433 D26 -2.76405 -0.00255 0.00000 -0.09994 -0.10083 -2.86488 D27 -0.51129 0.00076 0.00000 0.08098 0.08101 -0.43029 D28 2.94463 0.00204 0.00000 0.06114 0.06110 3.00573 D29 -2.63310 -0.00116 0.00000 0.09753 0.09791 -2.53519 D30 0.82283 0.00012 0.00000 0.07768 0.07800 0.90083 D31 1.61643 -0.00031 0.00000 0.08892 0.08869 1.70512 D32 -1.21083 0.00097 0.00000 0.06907 0.06878 -1.14205 D33 -1.29849 0.00008 0.00000 0.07184 0.07120 -1.22728 D34 0.60820 0.00077 0.00000 0.07393 0.07343 0.68163 D35 2.64890 -0.00041 0.00000 0.11380 0.11352 2.76241 D36 0.64993 0.00054 0.00000 0.06593 0.06645 0.71638 D37 2.55662 0.00124 0.00000 0.06802 0.06867 2.62529 D38 -1.68587 0.00005 0.00000 0.10789 0.10876 -1.57711 D39 2.23372 0.00507 0.00000 0.14963 0.14864 2.38236 D40 -2.14278 0.00577 0.00000 0.15172 0.15087 -1.99191 D41 -0.10208 0.00458 0.00000 0.19159 0.19096 0.08887 D42 0.60825 -0.00095 0.00000 -0.05606 -0.05577 0.55248 D43 -2.71629 -0.00019 0.00000 -0.03887 -0.03861 -2.75490 D44 -2.86673 -0.00189 0.00000 -0.03003 -0.03005 -2.89678 D45 0.09191 -0.00113 0.00000 -0.01284 -0.01288 0.07903 D46 0.07331 -0.00076 0.00000 0.13352 0.13126 0.20457 D47 -1.82278 -0.00028 0.00000 0.11303 0.11345 -1.70933 D48 2.42458 -0.00005 0.00000 0.11628 0.12309 2.54767 D49 -1.57607 0.00240 0.00000 -0.10759 -0.10408 -1.68015 D50 2.02597 0.00162 0.00000 -0.06857 -0.06580 1.96017 D51 -0.05053 0.00230 0.00000 0.05673 0.05673 0.00620 D52 -2.73166 0.00152 0.00000 0.09575 0.09500 -2.63666 D53 3.08510 -0.00054 0.00000 0.08359 0.08369 -3.11439 D54 0.40396 -0.00133 0.00000 0.12262 0.12197 0.52592 D55 1.67721 0.00248 0.00000 -0.06996 -0.06901 1.60820 D56 0.08269 -0.00370 0.00000 -0.08053 -0.08108 0.00161 D57 -3.05415 -0.00144 0.00000 -0.10189 -0.10271 3.12633 D58 -0.00045 -0.00009 0.00000 -0.01121 -0.01059 -0.01103 D59 -2.70113 0.00025 0.00000 -0.01572 -0.01615 -2.71728 D60 2.64848 0.00029 0.00000 -0.05156 -0.05041 2.59808 D61 -0.05221 0.00063 0.00000 -0.05607 -0.05597 -0.10817 D62 1.53703 -0.00161 0.00000 -0.09368 -0.09507 1.44197 D63 0.05096 -0.00216 0.00000 -0.03765 -0.03853 0.01243 D64 -3.11258 0.00157 0.00000 0.00613 0.00452 -3.10806 D65 -2.01396 -0.00183 0.00000 -0.09357 -0.09385 -2.10780 D66 2.78315 -0.00238 0.00000 -0.03754 -0.03731 2.74585 D67 -0.38039 0.00135 0.00000 0.00624 0.00574 -0.37465 D68 -1.64078 -0.00316 0.00000 0.12631 0.12840 -1.51238 D69 -0.08283 0.00359 0.00000 0.07417 0.07438 -0.00845 D70 3.07559 0.00074 0.00000 0.04134 0.04065 3.11625 Item Value Threshold Converged? Maximum Force 0.008613 0.000450 NO RMS Force 0.002265 0.000300 NO Maximum Displacement 0.266461 0.001800 NO RMS Displacement 0.076380 0.001200 NO Predicted change in Energy=-1.470445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547804 2.419451 0.815152 2 6 0 0.665140 3.099850 0.891393 3 6 0 1.682647 2.639975 1.876738 4 6 0 1.763714 1.127732 1.982853 5 6 0 0.674633 0.406505 1.262988 6 6 0 -0.539062 1.034818 1.018547 7 1 0 2.675923 3.059376 1.611892 8 1 0 0.754231 4.144320 0.553581 9 1 0 -1.458733 2.916242 0.453047 10 1 0 2.749711 0.792451 1.548377 11 1 0 1.720658 0.814392 3.060100 12 1 0 0.767823 -0.689499 1.201634 13 1 0 -1.448391 0.445021 0.831349 14 1 0 1.386618 3.073210 2.872772 15 6 0 2.912696 2.566269 -0.877749 16 6 0 1.474866 2.195052 -0.936085 17 6 0 1.414517 0.794343 -0.813721 18 6 0 2.817817 0.294842 -0.694955 19 8 0 3.694779 1.402819 -0.731277 20 1 0 0.767271 2.815661 -1.491133 21 1 0 0.617454 0.151626 -1.167830 22 8 0 3.325843 -0.809500 -0.598526 23 8 0 3.515634 3.625892 -0.910725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.480022 1.489198 0.000000 4 C 2.893990 2.507468 1.518127 0.000000 5 C 2.397262 2.718875 2.526098 1.491466 0.000000 6 C 1.399520 2.393873 2.872109 2.498258 1.388374 7 H 3.381822 2.136353 1.110242 2.168176 3.341350 8 H 2.176899 1.101350 2.208111 3.487359 3.805372 9 H 1.098960 2.176395 3.459984 3.990393 3.392055 10 H 3.749447 3.178231 2.158655 1.128439 2.129871 11 H 3.572385 3.322759 2.175901 1.122719 2.118998 12 H 3.397913 3.803414 3.518248 2.214595 1.101668 13 H 2.170183 3.393926 3.964097 3.479896 2.166801 14 H 2.898825 2.108815 1.125793 2.172335 3.195253 15 C 3.855195 2.909652 3.017557 3.401851 3.775747 16 C 2.684842 2.194081 2.855364 3.121347 2.945369 17 C 3.024055 2.963838 3.273655 2.837941 2.238430 18 C 4.256970 3.875382 3.660856 2.995913 2.905038 19 O 4.628660 3.832973 3.518661 3.342333 3.753800 20 H 2.684279 2.401588 3.494472 3.988807 3.660301 21 H 3.230027 3.596484 4.073808 3.491919 2.444812 22 O 5.237342 4.958046 4.552571 3.585615 3.460176 23 O 4.576645 3.413161 3.478768 4.205095 4.812564 6 7 8 9 10 6 C 0.000000 7 H 3.845390 0.000000 8 H 3.399677 2.447453 0.000000 9 H 2.169181 4.296370 2.532882 0.000000 10 H 3.339983 2.269015 4.025740 4.839549 0.000000 11 H 3.053336 2.837216 4.278439 4.617687 1.828863 12 H 2.171344 4.226491 4.877086 4.303406 2.498857 13 H 1.099901 4.945105 4.314338 2.500031 4.273043 14 H 3.361761 1.803418 2.631698 3.738413 2.968823 15 C 4.225626 2.549024 3.032807 4.582890 3.009831 16 C 3.036879 2.946486 2.556964 3.325026 3.124911 17 C 2.689146 3.550368 3.678021 3.789818 2.713347 18 C 3.840871 3.603377 4.542655 5.145729 2.298867 19 O 4.595945 3.045109 4.220606 5.500159 2.542149 20 H 3.343113 3.651180 2.438516 2.957202 4.154765 21 H 2.626367 4.518756 4.350123 3.818494 3.512115 22 O 4.577545 4.502949 5.699199 6.154602 2.739958 23 O 5.184238 2.718392 3.168329 5.206516 3.829127 11 12 13 14 15 11 H 0.000000 12 H 2.573612 0.000000 13 H 3.891869 2.517111 0.000000 14 H 2.291056 4.163363 4.371734 0.000000 15 C 4.471765 4.418636 5.141964 4.080724 0.000000 16 C 4.235107 3.659288 3.838211 3.909774 1.486123 17 C 3.885951 2.584890 3.320320 4.334079 2.321284 18 C 3.946407 2.961157 4.533508 4.743030 2.280745 19 O 4.314851 4.084239 5.459979 4.594233 1.409513 20 H 5.062386 4.420084 3.990366 4.415154 2.245280 21 H 4.419469 2.518821 2.889726 5.045169 3.344067 22 O 4.312678 3.130247 5.139229 5.557512 3.412400 23 O 5.185935 5.534901 6.147708 4.376416 1.219599 16 17 18 19 20 16 C 0.000000 17 C 1.407338 0.000000 18 C 2.339330 1.494275 0.000000 19 O 2.365924 2.361489 1.413504 0.000000 20 H 1.092668 2.227901 3.345620 3.338234 0.000000 21 H 2.228105 1.083415 2.255154 3.350520 2.687760 22 O 3.545053 2.504354 1.219410 2.246796 4.526017 23 O 2.492525 3.527289 3.410190 2.237487 2.923499 21 22 23 21 H 0.000000 22 O 2.929716 0.000000 23 O 4.531674 4.450415 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 -2.376249 0.487173 -0.742363 2 6 0 -1.513804 1.286630 0.003992 3 6 0 -1.136209 0.845421 1.375293 4 6 0 -0.902788 -0.651473 1.472943 5 6 0 -1.308526 -1.412724 0.256248 6 6 0 -2.274204 -0.901367 -0.600235 7 1 0 -0.232564 1.396847 1.709947 8 1 0 -1.411826 2.363228 -0.204597 9 1 0 -3.008141 0.913897 -1.533774 10 1 0 0.198207 -0.829932 1.644217 11 1 0 -1.474726 -1.074588 2.341481 12 1 0 -1.036060 -2.479856 0.230492 13 1 0 -2.838644 -1.566419 -1.270232 14 1 0 -1.984119 1.140609 2.054500 15 6 0 1.382964 1.186384 -0.250487 16 6 0 0.278895 0.665896 -1.098238 17 6 0 0.369936 -0.738030 -1.062130 18 6 0 1.541527 -1.088354 -0.203348 19 8 0 2.123410 0.107967 0.274377 20 1 0 -0.098596 1.257015 -1.936094 21 1 0 -0.003444 -1.426148 -1.811042 22 8 0 2.073375 -2.133658 0.130476 23 8 0 1.743298 2.304193 0.078277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242882 0.8559966 0.6585775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8272572119 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999366 0.028297 0.000228 -0.021615 Ang= 4.08 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) = -0.490061390781E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.006975040 0.008363687 -0.002119784 2 6 -0.009836170 0.000755513 0.006157968 3 6 -0.007700456 -0.001341142 -0.001342698 4 6 0.001552863 -0.005040411 -0.006327137 5 6 -0.005342487 0.003546269 0.003348104 6 6 0.004285617 -0.009152316 0.001235473 7 1 0.008109606 0.002858311 -0.000918214 8 1 -0.000601700 0.000090410 0.000199483 9 1 0.000254302 0.000335718 -0.000897085 10 1 0.000410822 -0.000899495 0.007036455 11 1 0.001690516 0.000333216 0.000343549 12 1 -0.000207697 0.000370798 0.001742930 13 1 0.000018788 -0.000023355 -0.000664552 14 1 0.001054556 0.000018057 0.000728599 15 6 0.000741592 0.001953710 0.005104165 16 6 0.000211973 -0.015418397 -0.009507374 17 6 0.006745402 0.011694453 -0.002503934 18 6 -0.005708350 0.004989191 -0.001480980 19 8 -0.002147786 -0.002905459 -0.000239551 20 1 -0.000815287 0.001186987 0.001858373 21 1 -0.003485945 -0.003915646 -0.001010821 22 8 0.001271859 0.001401663 0.000366203 23 8 0.002522941 0.000798237 -0.001109171 ------------------------------------------------------------------- Cartesian Forces: Max 0.015418397 RMS 0.004416701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008167858 RMS 0.002364280 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06245 0.00260 0.00675 0.00955 0.01178 Eigenvalues --- 0.01333 0.01527 0.01811 0.02364 0.02406 Eigenvalues --- 0.02597 0.03022 0.03196 0.03410 0.03533 Eigenvalues --- 0.04560 0.04627 0.05228 0.06308 0.07178 Eigenvalues --- 0.07595 0.07757 0.08457 0.08930 0.09573 Eigenvalues --- 0.09910 0.10106 0.11007 0.11309 0.11537 Eigenvalues --- 0.11834 0.12961 0.17702 0.17924 0.18218 Eigenvalues --- 0.19426 0.20130 0.21298 0.22976 0.24497 Eigenvalues --- 0.26667 0.30852 0.31575 0.33929 0.34571 Eigenvalues --- 0.35057 0.35491 0.36373 0.36665 0.37338 Eigenvalues --- 0.37540 0.43843 0.44693 0.47283 0.51575 Eigenvalues --- 0.56735 0.58332 0.64257 0.77251 0.83513 Eigenvalues --- 1.18353 1.21452 2.60652 Eigenvectors required to have negative eigenvalues: D59 D65 D66 D60 D67 1 0.24773 -0.24509 -0.23459 -0.22146 -0.22121 D50 D52 D1 R20 D31 1 0.20355 0.20159 -0.19110 0.17575 -0.17139 RFO step: Lambda0=1.228835304D-03 Lambda=-2.02447140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02579936 RMS(Int)= 0.00072805 Iteration 2 RMS(Cart)= 0.00110529 RMS(Int)= 0.00032839 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00032839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 -0.00718 0.00000 -0.00095 -0.00106 2.63102 R2 2.64471 0.00690 0.00000 0.00426 0.00419 2.64890 R3 2.07673 0.00024 0.00000 0.00028 0.00028 2.07701 R4 2.81418 0.00000 0.00000 -0.00684 -0.00688 2.80730 R5 2.08125 -0.00002 0.00000 -0.00002 -0.00002 2.08123 R6 2.86885 0.00236 0.00000 0.00413 0.00441 2.87325 R7 2.09805 0.00744 0.00000 0.01884 0.01878 2.11684 R8 2.12744 0.00037 0.00000 0.00034 0.00034 2.12778 R9 2.81846 -0.00195 0.00000 0.00563 0.00572 2.82418 R10 2.13244 -0.00085 0.00000 -0.02510 -0.02445 2.10799 R11 2.12163 0.00017 0.00000 0.00213 0.00213 2.12376 R12 2.62365 -0.00467 0.00000 0.00539 0.00544 2.62908 R13 2.08185 -0.00048 0.00000 0.00027 0.00027 2.08212 R14 2.07851 0.00011 0.00000 -0.00090 -0.00090 2.07761 R15 4.81696 0.00352 0.00000 0.00167 0.00138 4.81834 R16 4.34423 0.00512 0.00000 0.07270 0.07282 4.41704 R17 2.80836 0.00339 0.00000 0.00609 0.00601 2.81437 R18 2.66359 -0.00246 0.00000 -0.00128 -0.00141 2.66218 R19 2.30471 0.00197 0.00000 0.00093 0.00093 2.30564 R20 2.65948 -0.00817 0.00000 0.00174 0.00161 2.66110 R21 2.06484 0.00026 0.00000 0.00012 0.00012 2.06496 R22 2.82377 -0.00394 0.00000 -0.01284 -0.01284 2.81093 R23 2.04736 0.00522 0.00000 0.02317 0.02317 2.07053 R24 2.67114 -0.00282 0.00000 -0.00443 -0.00445 2.66669 R25 2.30435 -0.00071 0.00000 0.00079 0.00079 2.30514 A1 2.05998 0.00011 0.00000 -0.00184 -0.00195 2.05803 A2 2.11654 -0.00061 0.00000 -0.00277 -0.00273 2.11381 A3 2.09476 0.00055 0.00000 0.00451 0.00456 2.09931 A4 2.07188 0.00048 0.00000 -0.00126 -0.00123 2.07065 A5 2.11405 -0.00045 0.00000 -0.00355 -0.00354 2.11051 A6 2.02699 0.00053 0.00000 0.00317 0.00314 2.03013 A7 1.97180 0.00116 0.00000 0.01106 0.01111 1.98291 A8 1.91430 0.00168 0.00000 0.00566 0.00593 1.92023 A9 1.86178 -0.00148 0.00000 0.01181 0.01173 1.87352 A10 1.92324 -0.00184 0.00000 -0.01472 -0.01491 1.90833 A11 1.91297 0.00012 0.00000 0.00318 0.00293 1.91590 A12 1.87647 0.00036 0.00000 -0.01760 -0.01780 1.85867 A13 1.99212 -0.00134 0.00000 -0.01633 -0.01661 1.97551 A14 1.89201 0.00097 0.00000 0.01699 0.01690 1.90891 A15 1.92094 0.00187 0.00000 -0.00712 -0.00827 1.91267 A16 1.88444 0.00209 0.00000 0.01281 0.01342 1.89785 A17 1.87564 -0.00284 0.00000 -0.01337 -0.01261 1.86303 A18 1.89654 -0.00075 0.00000 0.00830 0.00790 1.90445 A19 2.09957 0.00158 0.00000 0.00384 0.00371 2.10328 A20 2.03331 -0.00120 0.00000 -0.01062 -0.01098 2.02233 A21 2.11107 -0.00026 0.00000 -0.00480 -0.00518 2.10589 A22 2.07007 -0.00016 0.00000 -0.00675 -0.00671 2.06336 A23 2.09512 0.00011 0.00000 0.00365 0.00361 2.09872 A24 2.10600 0.00010 0.00000 0.00236 0.00234 2.10834 A25 1.81627 0.00385 0.00000 -0.01665 -0.01618 1.80009 A26 1.56759 0.00771 0.00000 0.01359 0.01373 1.58132 A27 1.68074 -0.00248 0.00000 -0.03188 -0.03254 1.64820 A28 1.47491 -0.00254 0.00000 0.02111 0.02107 1.49597 A29 1.91211 -0.00347 0.00000 -0.00972 -0.00964 1.90247 A30 2.33820 0.00349 0.00000 0.01214 0.01186 2.35006 A31 2.03270 0.00004 0.00000 -0.00223 -0.00208 2.03062 A32 1.86156 0.00189 0.00000 0.00518 0.00520 1.86677 A33 2.09972 -0.00084 0.00000 -0.00086 -0.00103 2.09869 A34 2.19161 0.00002 0.00000 0.00215 0.00221 2.19382 A35 1.87480 -0.00005 0.00000 -0.00485 -0.00507 1.86973 A36 2.20628 0.00082 0.00000 0.00088 0.00024 2.20652 A37 2.11598 -0.00065 0.00000 -0.01630 -0.01661 2.09938 A38 1.54818 0.00621 0.00000 0.00737 0.00695 1.55512 A39 1.44424 -0.00073 0.00000 0.01836 0.01857 1.46281 A40 1.70238 -0.00357 0.00000 -0.03886 -0.03854 1.66384 A41 1.89503 0.00110 0.00000 0.00567 0.00578 1.90081 A42 2.34657 0.00021 0.00000 0.00707 0.00674 2.35331 A43 2.04142 -0.00135 0.00000 -0.01234 -0.01236 2.02906 A44 1.88119 0.00055 0.00000 0.00347 0.00329 1.88448 A45 3.04593 -0.00064 0.00000 -0.04684 -0.04697 2.99896 A46 4.27872 -0.00536 0.00000 0.04541 0.04376 4.32249 D1 -0.61647 0.00212 0.00000 -0.00376 -0.00379 -0.62025 D2 2.93415 0.00045 0.00000 0.00005 -0.00002 2.93413 D3 2.69035 0.00168 0.00000 -0.00345 -0.00341 2.68695 D4 -0.04221 0.00001 0.00000 0.00036 0.00035 -0.04186 D5 -0.01845 -0.00007 0.00000 -0.00348 -0.00341 -0.02185 D6 -2.99532 -0.00038 0.00000 0.00138 0.00146 -2.99386 D7 2.96005 0.00025 0.00000 -0.00450 -0.00449 2.95556 D8 -0.01682 -0.00006 0.00000 0.00036 0.00038 -0.01644 D9 0.68801 -0.00144 0.00000 -0.00102 -0.00104 0.68696 D10 2.84099 -0.00176 0.00000 -0.00807 -0.00808 2.83291 D11 -1.41497 -0.00129 0.00000 -0.01947 -0.01961 -1.43458 D12 -2.84256 -0.00007 0.00000 -0.00614 -0.00613 -2.84869 D13 -0.68958 -0.00040 0.00000 -0.01318 -0.01316 -0.70274 D14 1.33764 0.00007 0.00000 -0.02458 -0.02469 1.31296 D15 -0.16617 -0.00019 0.00000 0.01744 0.01739 -0.14878 D16 1.93451 0.00229 0.00000 0.03530 0.03563 1.97013 D17 -2.27659 0.00304 0.00000 0.05140 0.05055 -2.22604 D18 -2.31419 -0.00183 0.00000 0.01315 0.01295 -2.30124 D19 -0.21352 0.00065 0.00000 0.03100 0.03119 -0.18233 D20 1.85857 0.00140 0.00000 0.04711 0.04611 1.90468 D21 1.90735 -0.00124 0.00000 0.04157 0.04161 1.94895 D22 -2.27516 0.00124 0.00000 0.05943 0.05985 -2.21532 D23 -0.20308 0.00199 0.00000 0.07553 0.07477 -0.12831 D24 -0.84695 -0.00321 0.00000 0.03066 0.03040 -0.81656 D25 1.33433 -0.00184 0.00000 0.03847 0.03826 1.37259 D26 -2.86488 -0.00253 0.00000 0.02337 0.02326 -2.84161 D27 -0.43029 0.00159 0.00000 -0.03087 -0.03081 -0.46110 D28 3.00573 0.00121 0.00000 0.01234 0.01237 3.01810 D29 -2.53519 -0.00027 0.00000 -0.05109 -0.05104 -2.58623 D30 0.90083 -0.00065 0.00000 -0.00788 -0.00786 0.89298 D31 1.70512 0.00102 0.00000 -0.06044 -0.06055 1.64457 D32 -1.14205 0.00064 0.00000 -0.01723 -0.01737 -1.15942 D33 -1.22728 0.00078 0.00000 -0.01363 -0.01352 -1.24080 D34 0.68163 0.00175 0.00000 -0.00994 -0.00979 0.67184 D35 2.76241 -0.00121 0.00000 -0.02437 -0.02431 2.73810 D36 0.71638 0.00025 0.00000 -0.02955 -0.02908 0.68730 D37 2.62529 0.00122 0.00000 -0.02587 -0.02534 2.59995 D38 -1.57711 -0.00174 0.00000 -0.04029 -0.03986 -1.61697 D39 2.38236 0.00290 0.00000 -0.08441 -0.08516 2.29720 D40 -1.99191 0.00388 0.00000 -0.08073 -0.08143 -2.07334 D41 0.08887 0.00091 0.00000 -0.09515 -0.09595 -0.00708 D42 0.55248 -0.00125 0.00000 0.02437 0.02448 0.57696 D43 -2.75490 -0.00094 0.00000 0.01960 0.01970 -2.73520 D44 -2.89678 -0.00099 0.00000 -0.02167 -0.02165 -2.91843 D45 0.07903 -0.00068 0.00000 -0.02644 -0.02644 0.05259 D46 0.20457 -0.00197 0.00000 -0.04239 -0.04234 0.16223 D47 -1.70933 0.00072 0.00000 -0.03303 -0.03283 -1.74216 D48 2.54767 0.00074 0.00000 -0.03408 -0.03366 2.51401 D49 -1.68015 0.00240 0.00000 0.03822 0.03879 -1.64136 D50 1.96017 0.00045 0.00000 0.02607 0.02662 1.98679 D51 0.00620 0.00239 0.00000 0.00885 0.00875 0.01495 D52 -2.63666 0.00044 0.00000 -0.00330 -0.00342 -2.64008 D53 -3.11439 -0.00109 0.00000 -0.00284 -0.00293 -3.11732 D54 0.52592 -0.00304 0.00000 -0.01499 -0.01510 0.51082 D55 1.60820 0.00373 0.00000 0.00493 0.00510 1.61330 D56 0.00161 -0.00319 0.00000 0.00307 0.00301 0.00462 D57 3.12633 -0.00033 0.00000 0.01268 0.01249 3.13882 D58 -0.01103 -0.00066 0.00000 -0.01647 -0.01627 -0.02731 D59 -2.71728 -0.00073 0.00000 0.03625 0.03646 -2.68082 D60 2.59808 0.00116 0.00000 -0.00453 -0.00437 2.59371 D61 -0.10817 0.00108 0.00000 0.04819 0.04836 -0.05981 D62 1.44197 0.00001 0.00000 0.04049 0.04038 1.48235 D63 0.01243 -0.00127 0.00000 0.01895 0.01872 0.03115 D64 -3.10806 0.00117 0.00000 -0.00593 -0.00627 -3.11433 D65 -2.10780 0.00052 0.00000 -0.00397 -0.00364 -2.11145 D66 2.74585 -0.00076 0.00000 -0.02551 -0.02531 2.72053 D67 -0.37465 0.00168 0.00000 -0.05039 -0.05029 -0.42494 D68 -1.51238 -0.00345 0.00000 -0.02665 -0.02625 -1.53863 D69 -0.00845 0.00275 0.00000 -0.01331 -0.01321 -0.02166 D70 3.11625 0.00082 0.00000 0.00684 0.00676 3.12301 Item Value Threshold Converged? Maximum Force 0.008168 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.108562 0.001800 NO RMS Displacement 0.025584 0.001200 NO Predicted change in Energy=-4.155631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530546 2.427298 0.803787 2 6 0 0.686491 3.098144 0.888752 3 6 0 1.691574 2.627421 1.876226 4 6 0 1.770665 1.113300 1.990154 5 6 0 0.687167 0.409271 1.239232 6 6 0 -0.529798 1.039202 0.998890 7 1 0 2.703002 3.033279 1.617184 8 1 0 0.780544 4.144132 0.557068 9 1 0 -1.435037 2.935483 0.440911 10 1 0 2.758033 0.764390 1.605825 11 1 0 1.667249 0.810618 3.067520 12 1 0 0.770989 -0.688263 1.190451 13 1 0 -1.438897 0.452163 0.804828 14 1 0 1.415192 3.070548 2.873756 15 6 0 2.884076 2.583828 -0.886104 16 6 0 1.448974 2.188711 -0.934935 17 6 0 1.403124 0.788952 -0.788058 18 6 0 2.808713 0.312817 -0.686979 19 8 0 3.673366 1.427118 -0.732283 20 1 0 0.729614 2.795443 -1.490327 21 1 0 0.618946 0.120972 -1.161389 22 8 0 3.341005 -0.779093 -0.575701 23 8 0 3.483538 3.645110 -0.940387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392276 0.000000 3 C 2.475479 1.485557 0.000000 4 C 2.903382 2.515577 1.520460 0.000000 5 C 2.396845 2.711619 2.516900 1.494493 0.000000 6 C 1.401740 2.393895 2.868215 2.506038 1.391251 7 H 3.388902 2.145026 1.120182 2.166720 3.330444 8 H 2.174247 1.101341 2.206936 3.495714 3.797796 9 H 1.099106 2.174374 3.454089 3.999629 3.394526 10 H 3.771376 3.201857 2.163639 1.115501 2.132835 11 H 3.545200 3.307823 2.172682 1.123845 2.112883 12 H 3.398562 3.799348 3.508779 2.210092 1.101811 13 H 2.173996 3.394928 3.959734 3.484737 2.170413 14 H 2.912806 2.114713 1.125973 2.176679 3.206881 15 C 3.813118 2.871239 3.009057 3.416869 3.751288 16 C 2.645483 2.175841 2.855512 3.133072 2.910973 17 C 2.992862 2.942384 3.249859 2.821125 2.183267 18 C 4.224223 3.839896 3.629795 2.980831 2.867151 19 O 4.586147 3.787018 3.488918 3.336228 3.720252 20 H 2.643198 2.398646 3.505322 4.003391 3.625757 21 H 3.240738 3.615410 4.081657 3.499056 2.418832 22 O 5.212757 4.921792 4.509646 3.553974 3.427689 23 O 4.542915 3.386502 3.490005 4.234627 4.800113 6 7 8 9 10 6 C 0.000000 7 H 3.848327 0.000000 8 H 3.398940 2.460423 0.000000 9 H 2.174092 4.303085 2.526485 0.000000 10 H 3.354657 2.269585 4.053765 4.863384 0.000000 11 H 3.026301 2.848944 4.266255 4.586753 1.824417 12 H 2.170917 4.214813 4.873737 4.308120 2.496213 13 H 1.099425 4.947465 4.314851 2.509846 4.284075 14 H 3.380012 1.799671 2.631046 3.749771 2.954528 15 C 4.194473 2.549754 2.990341 4.532037 3.088034 16 C 2.996096 2.966343 2.548832 3.281485 3.193398 17 C 2.644237 3.537213 3.667998 3.764720 2.750828 18 C 3.809914 3.566687 4.510000 5.114678 2.337399 19 O 4.562239 3.006885 4.172890 5.454111 2.596881 20 H 3.296468 3.688828 2.452220 2.904308 4.222063 21 H 2.613343 4.532691 4.377788 3.835059 3.556283 22 O 4.557263 4.444094 5.663680 6.135320 2.735188 23 O 5.163179 2.743127 3.130107 5.157900 3.912558 11 12 13 14 15 11 H 0.000000 12 H 2.563847 0.000000 13 H 3.859586 2.516520 0.000000 14 H 2.282183 4.168594 4.391154 0.000000 15 C 4.500675 4.414045 5.107968 4.065841 0.000000 16 C 4.238683 3.640592 3.792384 3.909592 1.489301 17 C 3.864674 2.548775 3.275331 4.314476 2.329037 18 C 3.955629 2.946052 4.504120 4.714426 2.280969 19 O 4.340861 4.073762 5.426646 4.561110 1.408765 20 H 5.058918 4.395963 3.932066 4.426163 2.247570 21 H 4.411147 2.491812 2.865382 5.061264 3.357417 22 O 4.312968 3.119699 5.125360 5.516089 3.407986 23 O 5.234173 5.538639 6.121361 4.376741 1.220091 16 17 18 19 20 16 C 0.000000 17 C 1.408191 0.000000 18 C 2.330097 1.487482 0.000000 19 O 2.359875 2.358891 1.411149 0.000000 20 H 1.092731 2.229979 3.336383 3.333560 0.000000 21 H 2.239592 1.095677 2.248766 3.349572 2.696895 22 O 3.537893 2.501848 1.219830 2.236593 4.520311 23 O 2.502114 3.536802 3.409367 2.235807 2.934018 21 22 23 21 H 0.000000 22 O 2.926218 0.000000 23 O 4.546897 4.441496 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 -2.348729 0.529257 -0.732816 2 6 0 -1.478614 1.297023 0.036514 3 6 0 -1.116988 0.817049 1.395090 4 6 0 -0.905143 -0.686541 1.473431 5 6 0 -1.298634 -1.402259 0.221864 6 6 0 -2.263177 -0.865718 -0.625108 7 1 0 -0.194125 1.340893 1.753866 8 1 0 -1.364464 2.377085 -0.146212 9 1 0 -2.971121 0.987673 -1.514172 10 1 0 0.169530 -0.898296 1.684567 11 1 0 -1.533907 -1.112975 2.301584 12 1 0 -1.051833 -2.475401 0.183870 13 1 0 -2.830448 -1.510056 -1.311962 14 1 0 -1.948268 1.121368 2.090919 15 6 0 1.376220 1.185345 -0.248899 16 6 0 0.267904 0.666278 -1.097558 17 6 0 0.342619 -0.739322 -1.056204 18 6 0 1.517893 -1.090967 -0.214968 19 8 0 2.105758 0.097128 0.268960 20 1 0 -0.110157 1.260379 -1.933127 21 1 0 -0.012726 -1.432649 -1.826615 22 8 0 2.048661 -2.134297 0.128154 23 8 0 1.756508 2.297307 0.079037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238162 0.8665804 0.6661290 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 469.6889050960 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005989 -0.000442 0.003712 Ang= -0.81 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) = -0.493231261289E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000324221 -0.002582949 -0.000475913 2 6 -0.003840722 0.000869645 0.001206361 3 6 0.003637259 0.000212574 0.000506247 4 6 -0.010490144 -0.000523511 -0.003001045 5 6 0.000508965 0.000486502 0.001185663 6 6 0.000695641 0.001918135 0.000426288 7 1 0.002567396 0.001397936 -0.000845567 8 1 -0.000282612 0.000535424 0.000412495 9 1 0.000053986 -0.000093625 -0.000415531 10 1 0.005915190 -0.002525819 0.003422020 11 1 0.002767044 0.000091358 0.000451380 12 1 -0.000428361 -0.000289279 0.001325400 13 1 0.000007558 0.000061902 -0.000243693 14 1 -0.000178863 -0.000490384 0.000198109 15 6 -0.001359142 -0.000120227 0.002336297 16 6 0.000030952 -0.002449586 -0.003632313 17 6 -0.002073522 0.000801081 -0.003737386 18 6 -0.000430657 0.001694126 0.001644621 19 8 0.000476864 -0.000818300 -0.000424059 20 1 -0.000196302 0.000512626 0.000264883 21 1 0.001688350 0.001631321 0.000140798 22 8 0.000582056 -0.000363171 -0.000280202 23 8 0.000673284 0.000044222 -0.000464852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010490144 RMS 0.002070430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004540266 RMS 0.001215737 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05383 -0.00150 0.00605 0.00935 0.01168 Eigenvalues --- 0.01290 0.01567 0.01808 0.02351 0.02403 Eigenvalues --- 0.02583 0.03023 0.03252 0.03480 0.03702 Eigenvalues --- 0.04475 0.04660 0.05370 0.06333 0.07194 Eigenvalues --- 0.07623 0.07763 0.08482 0.08902 0.09652 Eigenvalues --- 0.09909 0.10103 0.11007 0.11307 0.11529 Eigenvalues --- 0.11764 0.13032 0.17692 0.17902 0.18202 Eigenvalues --- 0.19362 0.20203 0.21283 0.22993 0.24573 Eigenvalues --- 0.26462 0.30874 0.31567 0.33915 0.34555 Eigenvalues --- 0.35025 0.35495 0.36367 0.36663 0.37338 Eigenvalues --- 0.37512 0.43807 0.44683 0.47281 0.51508 Eigenvalues --- 0.56515 0.58020 0.64063 0.77208 0.83360 Eigenvalues --- 1.18354 1.21446 2.52016 Eigenvectors required to have negative eigenvalues: D59 D66 D65 D60 D50 1 -0.25251 0.24234 0.24228 0.22591 -0.21312 D67 D52 D1 D43 R20 1 0.21044 -0.20745 0.18729 -0.17135 -0.16793 RFO step: Lambda0=9.878112778D-05 Lambda=-2.86837118D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.05828173 RMS(Int)= 0.00324794 Iteration 2 RMS(Cart)= 0.00484633 RMS(Int)= 0.00111048 Iteration 3 RMS(Cart)= 0.00004074 RMS(Int)= 0.00111027 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00111027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63102 0.00031 0.00000 0.00104 0.00097 2.63200 R2 2.64890 -0.00205 0.00000 -0.02019 -0.02039 2.62852 R3 2.07701 0.00005 0.00000 0.00150 0.00150 2.07851 R4 2.80730 0.00245 0.00000 0.02236 0.02254 2.82984 R5 2.08123 0.00036 0.00000 0.00009 0.00009 2.08132 R6 2.87325 0.00121 0.00000 0.00532 0.00608 2.87934 R7 2.11684 0.00245 0.00000 0.00155 0.00160 2.11844 R8 2.12778 0.00003 0.00000 0.00472 0.00472 2.13250 R9 2.82418 -0.00168 0.00000 -0.01684 -0.01687 2.80731 R10 2.10799 0.00454 0.00000 0.03426 0.03619 2.14418 R11 2.12376 0.00015 0.00000 0.00465 0.00465 2.12841 R12 2.62908 -0.00042 0.00000 -0.00205 -0.00217 2.62692 R13 2.08212 0.00020 0.00000 -0.00005 -0.00005 2.08207 R14 2.07761 0.00000 0.00000 0.00109 0.00109 2.07870 R15 4.81834 0.00136 0.00000 0.07946 0.07787 4.89620 R16 4.41704 0.00290 0.00000 0.10372 0.10465 4.52169 R17 2.81437 0.00048 0.00000 -0.01127 -0.01172 2.80265 R18 2.66218 -0.00020 0.00000 0.00474 0.00483 2.66701 R19 2.30564 0.00039 0.00000 0.00157 0.00157 2.30721 R20 2.66110 -0.00111 0.00000 -0.00810 -0.00880 2.65229 R21 2.06496 0.00028 0.00000 -0.00183 -0.00183 2.06313 R22 2.81093 0.00103 0.00000 0.01977 0.01981 2.83075 R23 2.07053 -0.00225 0.00000 -0.04308 -0.04308 2.02745 R24 2.66669 -0.00047 0.00000 -0.00126 -0.00107 2.66562 R25 2.30514 0.00055 0.00000 0.00121 0.00121 2.30635 A1 2.05803 0.00004 0.00000 0.01300 0.01273 2.07076 A2 2.11381 -0.00002 0.00000 -0.00931 -0.00922 2.10459 A3 2.09931 0.00001 0.00000 -0.00184 -0.00166 2.09766 A4 2.07065 0.00020 0.00000 0.02075 0.02009 2.09074 A5 2.11051 -0.00011 0.00000 -0.00008 -0.00049 2.11002 A6 2.03013 0.00004 0.00000 -0.00353 -0.00356 2.02657 A7 1.98291 -0.00106 0.00000 -0.02117 -0.02349 1.95942 A8 1.92023 0.00148 0.00000 0.04194 0.04366 1.96389 A9 1.87352 -0.00054 0.00000 -0.02789 -0.02878 1.84474 A10 1.90833 0.00026 0.00000 0.03560 0.03426 1.94259 A11 1.91590 -0.00018 0.00000 -0.02593 -0.02555 1.89035 A12 1.85867 0.00008 0.00000 -0.00304 -0.00311 1.85555 A13 1.97551 0.00028 0.00000 0.02691 0.02540 2.00091 A14 1.90891 -0.00017 0.00000 0.00161 0.00018 1.90909 A15 1.91267 0.00147 0.00000 -0.00449 -0.00560 1.90707 A16 1.89785 0.00124 0.00000 0.01097 0.01248 1.91033 A17 1.86303 -0.00232 0.00000 -0.04741 -0.04394 1.81909 A18 1.90445 -0.00057 0.00000 0.01156 0.01025 1.91470 A19 2.10328 0.00061 0.00000 -0.01732 -0.01797 2.08531 A20 2.02233 -0.00052 0.00000 -0.00252 -0.00200 2.02032 A21 2.10589 -0.00020 0.00000 0.01379 0.01372 2.11961 A22 2.06336 0.00062 0.00000 -0.00388 -0.00418 2.05918 A23 2.09872 -0.00037 0.00000 0.00098 0.00115 2.09988 A24 2.10834 -0.00024 0.00000 -0.00046 -0.00045 2.10789 A25 1.80009 0.00246 0.00000 -0.04398 -0.04232 1.75777 A26 1.58132 0.00434 0.00000 0.02495 0.02564 1.60696 A27 1.64820 -0.00150 0.00000 -0.08594 -0.08904 1.55915 A28 1.49597 -0.00162 0.00000 0.03424 0.03479 1.53076 A29 1.90247 -0.00010 0.00000 0.00385 0.00423 1.90670 A30 2.35006 0.00046 0.00000 0.00938 0.00849 2.35855 A31 2.03062 -0.00034 0.00000 -0.01330 -0.01283 2.01779 A32 1.86677 0.00015 0.00000 -0.00062 -0.00118 1.86559 A33 2.09869 -0.00037 0.00000 0.00641 0.00583 2.10451 A34 2.19382 0.00039 0.00000 0.01550 0.01577 2.20959 A35 1.86973 -0.00001 0.00000 0.00657 0.00689 1.87661 A36 2.20652 -0.00016 0.00000 -0.01566 -0.01583 2.19069 A37 2.09938 0.00021 0.00000 0.00892 0.00906 2.10844 A38 1.55512 0.00441 0.00000 0.04640 0.04580 1.60092 A39 1.46281 -0.00073 0.00000 0.08584 0.08746 1.55027 A40 1.66384 -0.00202 0.00000 -0.11206 -0.11129 1.55256 A41 1.90081 -0.00015 0.00000 -0.01240 -0.01294 1.88787 A42 2.35331 0.00045 0.00000 0.01149 0.01088 2.36420 A43 2.02906 -0.00029 0.00000 0.00090 0.00204 2.03110 A44 1.88448 0.00015 0.00000 0.00386 0.00349 1.88798 A45 2.99896 -0.00171 0.00000 -0.11783 -0.11850 2.88045 A46 4.32249 -0.00225 0.00000 0.08217 0.07744 4.39992 D1 -0.62025 0.00080 0.00000 0.03700 0.03791 -0.58235 D2 2.93413 0.00044 0.00000 -0.00917 -0.00846 2.92567 D3 2.68695 0.00061 0.00000 0.02447 0.02482 2.71176 D4 -0.04186 0.00025 0.00000 -0.02171 -0.02155 -0.06340 D5 -0.02185 -0.00013 0.00000 -0.01449 -0.01456 -0.03641 D6 -2.99386 -0.00016 0.00000 0.00767 0.00699 -2.98686 D7 2.95556 0.00006 0.00000 -0.00282 -0.00228 2.95328 D8 -0.01644 0.00003 0.00000 0.01934 0.01928 0.00284 D9 0.68696 -0.00113 0.00000 -0.09794 -0.09666 0.59030 D10 2.83291 -0.00042 0.00000 -0.03488 -0.03484 2.79806 D11 -1.43458 0.00015 0.00000 -0.03210 -0.03256 -1.46714 D12 -2.84869 -0.00082 0.00000 -0.05340 -0.05207 -2.90076 D13 -0.70274 -0.00011 0.00000 0.00967 0.00975 -0.69299 D14 1.31296 0.00046 0.00000 0.01245 0.01203 1.32499 D15 -0.14878 0.00046 0.00000 0.11230 0.11172 -0.03706 D16 1.97013 0.00210 0.00000 0.14562 0.14578 2.11591 D17 -2.22604 0.00220 0.00000 0.15800 0.15502 -2.07102 D18 -2.30124 -0.00093 0.00000 0.04589 0.04497 -2.25627 D19 -0.18233 0.00072 0.00000 0.07920 0.07903 -0.10329 D20 1.90468 0.00082 0.00000 0.09159 0.08828 1.99296 D21 1.94895 -0.00108 0.00000 0.04385 0.04417 1.99313 D22 -2.21532 0.00057 0.00000 0.07716 0.07823 -2.13709 D23 -0.12831 0.00067 0.00000 0.08954 0.08747 -0.04083 D24 -0.81656 -0.00060 0.00000 0.04645 0.04429 -0.77226 D25 1.37259 -0.00073 0.00000 0.07334 0.07192 1.44451 D26 -2.84161 -0.00075 0.00000 0.05973 0.05790 -2.78372 D27 -0.46110 0.00027 0.00000 -0.08651 -0.08693 -0.54803 D28 3.01810 0.00065 0.00000 -0.07033 -0.07085 2.94725 D29 -2.58623 -0.00058 0.00000 -0.11426 -0.11411 -2.70034 D30 0.89298 -0.00019 0.00000 -0.09808 -0.09804 0.79494 D31 1.64457 0.00070 0.00000 -0.10791 -0.10876 1.53581 D32 -1.15942 0.00108 0.00000 -0.09173 -0.09268 -1.25210 D33 -1.24080 0.00010 0.00000 -0.06238 -0.06274 -1.30355 D34 0.67184 -0.00009 0.00000 -0.09755 -0.09672 0.57512 D35 2.73810 -0.00116 0.00000 -0.08943 -0.08962 2.64848 D36 0.68730 0.00110 0.00000 -0.01974 -0.01911 0.66820 D37 2.59995 0.00091 0.00000 -0.05491 -0.05309 2.54686 D38 -1.61697 -0.00016 0.00000 -0.04679 -0.04599 -1.66296 D39 2.29720 0.00263 0.00000 -0.15386 -0.15639 2.14081 D40 -2.07334 0.00243 0.00000 -0.18902 -0.19037 -2.26371 D41 -0.00708 0.00136 0.00000 -0.18090 -0.18327 -0.19035 D42 0.57696 -0.00004 0.00000 0.03486 0.03386 0.61082 D43 -2.73520 -0.00002 0.00000 0.01272 0.01236 -2.72284 D44 -2.91843 -0.00049 0.00000 0.01437 0.01333 -2.90510 D45 0.05259 -0.00048 0.00000 -0.00778 -0.00816 0.04443 D46 0.16223 0.00035 0.00000 -0.06804 -0.06782 0.09441 D47 -1.74216 0.00014 0.00000 -0.07078 -0.06994 -1.81210 D48 2.51401 0.00050 0.00000 -0.06302 -0.06164 2.45237 D49 -1.64136 0.00108 0.00000 0.06361 0.06602 -1.57534 D50 1.98679 0.00064 0.00000 0.02090 0.02310 2.00990 D51 0.01495 0.00099 0.00000 -0.01855 -0.01921 -0.00425 D52 -2.64008 0.00054 0.00000 -0.06126 -0.06212 -2.70220 D53 -3.11732 -0.00090 0.00000 -0.00856 -0.00838 -3.12571 D54 0.51082 -0.00134 0.00000 -0.05126 -0.05130 0.45953 D55 1.61330 0.00226 0.00000 -0.00814 -0.00854 1.60476 D56 0.00462 -0.00182 0.00000 -0.00510 -0.00490 -0.00028 D57 3.13882 -0.00032 0.00000 -0.01292 -0.01326 3.12556 D58 -0.02731 0.00021 0.00000 0.03333 0.03408 0.00678 D59 -2.68082 0.00007 0.00000 0.02989 0.03002 -2.65081 D60 2.59371 0.00041 0.00000 0.07538 0.07633 2.67004 D61 -0.05981 0.00026 0.00000 0.07193 0.07226 0.01245 D62 1.48235 -0.00058 0.00000 0.06981 0.06957 1.55192 D63 0.03115 -0.00134 0.00000 -0.03786 -0.03830 -0.00716 D64 -3.11433 0.00101 0.00000 -0.04110 -0.04153 3.12733 D65 -2.11145 -0.00056 0.00000 0.06481 0.06511 -2.04634 D66 2.72053 -0.00132 0.00000 -0.04285 -0.04276 2.67777 D67 -0.42494 0.00103 0.00000 -0.04609 -0.04599 -0.47093 D68 -1.53863 -0.00250 0.00000 -0.05476 -0.05270 -1.59133 D69 -0.02166 0.00196 0.00000 0.02617 0.02610 0.00444 D70 3.12301 0.00010 0.00000 0.02869 0.02860 -3.13158 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.297869 0.001800 NO RMS Displacement 0.058599 0.001200 NO Predicted change in Energy=-1.595448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497522 2.420768 0.798170 2 6 0 0.719029 3.090816 0.902616 3 6 0 1.756505 2.603465 1.866254 4 6 0 1.744149 1.086595 2.009608 5 6 0 0.691512 0.398227 1.219031 6 6 0 -0.517509 1.042242 0.982600 7 1 0 2.782840 2.980863 1.619440 8 1 0 0.819505 4.135831 0.569595 9 1 0 -1.394923 2.943326 0.435699 10 1 0 2.761700 0.673138 1.724865 11 1 0 1.509624 0.816110 3.077503 12 1 0 0.780978 -0.698039 1.154792 13 1 0 -1.428922 0.466110 0.764885 14 1 0 1.483611 3.056013 2.863339 15 6 0 2.827177 2.613819 -0.945006 16 6 0 1.406206 2.189444 -0.963007 17 6 0 1.394107 0.797294 -0.785017 18 6 0 2.816283 0.348136 -0.645109 19 8 0 3.648233 1.482213 -0.752243 20 1 0 0.655105 2.785490 -1.485043 21 1 0 0.640350 0.128392 -1.153114 22 8 0 3.377133 -0.720458 -0.463180 23 8 0 3.412816 3.681052 -1.038257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392792 0.000000 3 C 2.500963 1.497486 0.000000 4 C 2.876229 2.508626 1.523680 0.000000 5 C 2.383610 2.711256 2.533018 1.485566 0.000000 6 C 1.390952 2.394176 2.896447 2.484314 1.390104 7 H 3.427676 2.187519 1.121031 2.195304 3.347236 8 H 2.174453 1.101387 2.215273 3.496633 3.795765 9 H 1.099901 2.169922 3.477570 3.972206 3.382950 10 H 3.812545 3.270132 2.180956 1.134652 2.148749 11 H 3.434955 3.244913 2.173180 1.126306 2.073126 12 H 3.389498 3.797743 3.515361 2.200756 1.101785 13 H 2.165480 3.394370 3.991020 3.464494 2.169585 14 H 2.931441 2.104811 1.128472 2.162255 3.224127 15 C 3.758930 2.843505 3.008260 3.497872 3.762043 16 C 2.603735 2.182942 2.880772 3.188562 2.912136 17 C 2.953033 2.926444 3.228440 2.831281 2.160810 18 C 4.166553 3.783678 3.537879 2.956741 2.827044 19 O 4.524594 3.729129 3.419411 3.377850 3.715259 20 H 2.583531 2.407951 3.532338 4.035450 3.607266 21 H 3.218268 3.606685 4.060588 3.484155 2.387991 22 O 5.145022 4.843214 4.370488 3.470843 3.360632 23 O 4.500169 3.372218 3.512940 4.336490 4.824706 6 7 8 9 10 6 C 0.000000 7 H 3.880222 0.000000 8 H 3.395360 2.508148 0.000000 9 H 2.164042 4.342391 2.518668 0.000000 10 H 3.382368 2.310228 4.134853 4.908485 0.000000 11 H 2.923872 2.903994 4.217394 4.465486 1.848721 12 H 2.178141 4.213985 4.869316 4.302462 2.475555 13 H 1.100000 4.979275 4.308180 2.499224 4.304153 14 H 3.405428 1.800259 2.620745 3.767239 2.933893 15 C 4.168026 2.590959 2.939605 4.454329 3.301324 16 C 2.966840 3.031584 2.545881 3.220410 3.370639 17 C 2.615099 3.532416 3.648419 3.724820 2.860984 18 C 3.774307 3.472830 4.450759 5.063340 2.392777 19 O 4.533946 2.935939 4.097639 5.383260 2.752563 20 H 3.240864 3.768719 2.464140 2.813677 4.382155 21 H 2.595579 4.518175 4.365706 3.819754 3.616579 22 O 4.512829 4.288387 5.584946 6.083076 2.666159 23 O 5.147294 2.819661 3.085008 5.082434 4.135981 11 12 13 14 15 11 H 0.000000 12 H 2.553506 0.000000 13 H 3.755763 2.528028 0.000000 14 H 2.250268 4.183985 4.426506 0.000000 15 C 4.598726 4.423176 5.064658 4.062536 0.000000 16 C 4.268778 3.635044 3.740781 3.924011 1.483097 17 C 3.864293 2.524838 3.237494 4.291890 2.319277 18 C 3.972934 2.911459 4.474792 4.627940 2.285471 19 O 4.436699 4.075713 5.395521 4.498319 1.411320 20 H 5.042370 4.372591 3.845110 4.434866 2.244774 21 H 4.373411 2.455442 2.841595 5.041225 3.317057 22 O 4.287782 3.059143 5.100417 5.377071 3.413504 23 O 5.363722 5.559899 6.085195 4.397154 1.220924 16 17 18 19 20 16 C 0.000000 17 C 1.403534 0.000000 18 C 2.340895 1.497966 0.000000 19 O 2.360357 2.356114 1.410585 0.000000 20 H 1.091763 2.233626 3.364056 3.345796 0.000000 21 H 2.206946 1.072882 2.245226 3.322784 2.677791 22 O 3.549917 2.517845 1.220469 2.238037 4.554702 23 O 2.501408 3.529217 3.408628 2.229825 2.933704 21 22 23 21 H 0.000000 22 O 2.947293 0.000000 23 O 4.507899 4.439063 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 -2.280058 0.678843 -0.690384 2 6 0 -1.386946 1.348660 0.142423 3 6 0 -1.018423 0.756653 1.467634 4 6 0 -0.978187 -0.765996 1.428640 5 6 0 -1.354414 -1.362318 0.121062 6 6 0 -2.280699 -0.712102 -0.686158 7 1 0 -0.063644 1.178955 1.876007 8 1 0 -1.208890 2.429513 0.027947 9 1 0 -2.867995 1.229898 -1.439016 10 1 0 0.057942 -1.122968 1.722650 11 1 0 -1.740026 -1.176489 2.149515 12 1 0 -1.150963 -2.439424 0.009797 13 1 0 -2.866321 -1.269316 -1.432188 14 1 0 -1.834747 1.071574 2.180297 15 6 0 1.422809 1.148721 -0.245929 16 6 0 0.291463 0.708037 -1.097650 17 6 0 0.302085 -0.695455 -1.095658 18 6 0 1.441734 -1.136611 -0.229353 19 8 0 2.093438 0.014686 0.260082 20 1 0 -0.093267 1.354961 -1.888484 21 1 0 -0.061774 -1.322644 -1.886427 22 8 0 1.897322 -2.210850 0.128410 23 8 0 1.868427 2.228083 0.110525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2163125 0.8789710 0.6755790 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 470.3706926642 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 -0.022112 0.000678 0.023846 Ang= -3.73 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) = -0.482231194753E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001305953 0.010448056 0.002974847 2 6 0.006041282 -0.000433166 0.001487786 3 6 -0.011614826 -0.001028423 -0.000385265 4 6 0.007208731 -0.001521126 -0.001245652 5 6 0.000929894 -0.001422553 -0.001813577 6 6 -0.003776642 -0.007714463 -0.000985658 7 1 -0.001342518 -0.000955483 -0.003731171 8 1 -0.000473415 0.000569098 0.001210846 9 1 0.000040137 0.000271247 -0.000406415 10 1 -0.005689243 0.001751794 0.005885160 11 1 0.006259534 0.000784450 0.001459909 12 1 -0.001384046 -0.000639972 0.001422760 13 1 -0.000164403 -0.000069045 0.000290384 14 1 0.001772474 0.000528952 -0.000013563 15 6 0.004702392 0.001687167 0.003412746 16 6 0.002530357 0.001562042 -0.002129941 17 6 0.012616077 0.000335502 0.002275287 18 6 -0.004496125 0.006372276 -0.001462443 19 8 -0.000155902 -0.001869276 0.000457160 20 1 -0.000183412 -0.000200866 -0.001283470 21 1 -0.009166047 -0.010049543 -0.005788402 22 8 -0.001636085 0.001696821 -0.000749608 23 8 -0.000712261 -0.000103489 -0.000881722 ------------------------------------------------------------------- Cartesian Forces: Max 0.012616077 RMS 0.003954520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014691114 RMS 0.002875599 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05424 -0.00247 0.00398 0.00905 0.01169 Eigenvalues --- 0.01213 0.01578 0.01805 0.02329 0.02415 Eigenvalues --- 0.02578 0.03033 0.03265 0.03444 0.03744 Eigenvalues --- 0.04425 0.04751 0.05549 0.06345 0.07203 Eigenvalues --- 0.07623 0.07766 0.08540 0.08892 0.09680 Eigenvalues --- 0.09898 0.10122 0.10997 0.11312 0.11505 Eigenvalues --- 0.11655 0.13286 0.17674 0.17856 0.18174 Eigenvalues --- 0.19231 0.20261 0.21247 0.23000 0.24815 Eigenvalues --- 0.26267 0.30950 0.31563 0.33931 0.34500 Eigenvalues --- 0.35066 0.35495 0.36376 0.36664 0.37340 Eigenvalues --- 0.37477 0.43723 0.44482 0.47268 0.51466 Eigenvalues --- 0.56044 0.57617 0.63804 0.77104 0.83044 Eigenvalues --- 1.18349 1.21426 2.37779 Eigenvectors required to have negative eigenvalues: D59 D66 D65 D60 D50 1 0.24843 -0.24150 -0.23352 -0.22031 0.21517 D67 D52 D1 D31 D43 1 -0.20948 0.20171 -0.18987 -0.17633 0.17493 RFO step: Lambda0=3.803578267D-07 Lambda=-4.19517284D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.05046685 RMS(Int)= 0.00181455 Iteration 2 RMS(Cart)= 0.00399795 RMS(Int)= 0.00073700 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00073699 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 0.00002 0.00000 -0.01305 -0.01281 2.61919 R2 2.62852 0.00903 0.00000 0.03496 0.03529 2.66381 R3 2.07851 0.00023 0.00000 -0.00026 -0.00026 2.07825 R4 2.82984 -0.00578 0.00000 -0.04598 -0.04602 2.78382 R5 2.08132 0.00013 0.00000 -0.00196 -0.00196 2.07936 R6 2.87934 -0.00061 0.00000 0.00430 0.00422 2.88356 R7 2.11844 -0.00051 0.00000 -0.00512 -0.00488 2.11356 R8 2.13250 -0.00023 0.00000 0.00565 0.00565 2.13815 R9 2.80731 0.00401 0.00000 0.02679 0.02657 2.83389 R10 2.14418 -0.00575 0.00000 -0.08080 -0.07998 2.06420 R11 2.12841 -0.00011 0.00000 0.00376 0.00376 2.13217 R12 2.62692 0.00429 0.00000 0.00188 0.00195 2.62887 R13 2.08207 0.00044 0.00000 0.00161 0.00161 2.08368 R14 2.07870 0.00011 0.00000 -0.00163 -0.00163 2.07707 R15 4.89620 0.00175 0.00000 0.07993 0.07933 4.97553 R16 4.52169 0.00574 0.00000 0.17514 0.17539 4.69708 R17 2.80265 0.00121 0.00000 0.00478 0.00441 2.80706 R18 2.66701 -0.00288 0.00000 -0.00626 -0.00615 2.66086 R19 2.30721 -0.00036 0.00000 -0.00221 -0.00221 2.30500 R20 2.65229 0.00469 0.00000 -0.00564 -0.00607 2.64623 R21 2.06313 0.00063 0.00000 -0.00767 -0.00767 2.05546 R22 2.83075 -0.00688 0.00000 -0.01515 -0.01503 2.81572 R23 2.02745 0.01469 0.00000 0.08340 0.08340 2.11086 R24 2.66562 -0.00035 0.00000 -0.01143 -0.01125 2.65437 R25 2.30635 -0.00235 0.00000 -0.00092 -0.00092 2.30544 A1 2.07076 -0.00105 0.00000 0.00178 0.00162 2.07238 A2 2.10459 0.00021 0.00000 0.00669 0.00676 2.11135 A3 2.09766 0.00077 0.00000 -0.00984 -0.00984 2.08782 A4 2.09074 -0.00070 0.00000 -0.00549 -0.00617 2.08457 A5 2.11002 0.00013 0.00000 0.00905 0.00879 2.11880 A6 2.02657 0.00002 0.00000 0.01444 0.01394 2.04051 A7 1.95942 0.00503 0.00000 0.03364 0.03330 1.99272 A8 1.96389 -0.00077 0.00000 -0.01633 -0.01577 1.94812 A9 1.84474 -0.00255 0.00000 0.01051 0.01021 1.85495 A10 1.94259 -0.00325 0.00000 0.02275 0.02155 1.96414 A11 1.89035 0.00103 0.00000 -0.01643 -0.01627 1.87408 A12 1.85555 0.00040 0.00000 -0.03975 -0.03993 1.81563 A13 2.00091 -0.00216 0.00000 -0.01681 -0.01710 1.98381 A14 1.90909 0.00161 0.00000 0.02748 0.02695 1.93604 A15 1.90707 0.00319 0.00000 -0.01467 -0.01666 1.89041 A16 1.91033 0.00140 0.00000 0.00506 0.00617 1.91650 A17 1.81909 -0.00383 0.00000 -0.03681 -0.03608 1.78301 A18 1.91470 -0.00040 0.00000 0.03539 0.03457 1.94927 A19 2.08531 -0.00105 0.00000 -0.02393 -0.02454 2.06077 A20 2.02032 0.00111 0.00000 0.00773 0.00765 2.02798 A21 2.11961 -0.00039 0.00000 0.00669 0.00693 2.12654 A22 2.05918 -0.00098 0.00000 0.00221 0.00184 2.06102 A23 2.09988 0.00063 0.00000 -0.00964 -0.00952 2.09036 A24 2.10789 0.00048 0.00000 0.00734 0.00753 2.11541 A25 1.75777 0.00947 0.00000 0.03702 0.03793 1.79570 A26 1.60696 0.00574 0.00000 -0.02077 -0.02017 1.58679 A27 1.55915 -0.00278 0.00000 0.08429 0.08303 1.64218 A28 1.53076 -0.00140 0.00000 -0.05705 -0.05616 1.47460 A29 1.90670 -0.00264 0.00000 -0.01542 -0.01585 1.89085 A30 2.35855 0.00114 0.00000 0.01383 0.01279 2.37134 A31 2.01779 0.00154 0.00000 0.00129 0.00259 2.02038 A32 1.86559 0.00121 0.00000 0.01297 0.01184 1.87743 A33 2.10451 -0.00084 0.00000 0.02631 0.02617 2.13068 A34 2.20959 -0.00032 0.00000 -0.01046 -0.01131 2.19828 A35 1.87661 -0.00245 0.00000 -0.01233 -0.01239 1.86423 A36 2.19069 0.00258 0.00000 0.00413 0.00416 2.19485 A37 2.10844 -0.00017 0.00000 0.00220 0.00206 2.11049 A38 1.60092 0.00615 0.00000 0.00287 0.00259 1.60351 A39 1.55027 -0.00252 0.00000 0.05419 0.05430 1.60457 A40 1.55256 -0.00209 0.00000 -0.06187 -0.06166 1.49090 A41 1.88787 0.00248 0.00000 0.01010 0.00894 1.89681 A42 2.36420 -0.00151 0.00000 -0.00337 -0.00399 2.36021 A43 2.03110 -0.00095 0.00000 -0.00687 -0.00536 2.02574 A44 1.88798 0.00140 0.00000 0.00446 0.00204 1.89002 A45 2.88045 -0.00011 0.00000 -0.03363 -0.03430 2.84615 A46 4.39992 -0.00914 0.00000 0.02188 0.01838 4.41831 D1 -0.58235 -0.00112 0.00000 0.00729 0.00670 -0.57565 D2 2.92567 0.00058 0.00000 -0.05250 -0.05305 2.87262 D3 2.71176 -0.00069 0.00000 0.01833 0.01813 2.72989 D4 -0.06340 0.00102 0.00000 -0.04147 -0.04162 -0.10502 D5 -0.03641 0.00069 0.00000 0.00027 0.00019 -0.03622 D6 -2.98686 -0.00008 0.00000 -0.00008 0.00021 -2.98665 D7 2.95328 0.00021 0.00000 -0.00924 -0.00960 2.94368 D8 0.00284 -0.00056 0.00000 -0.00959 -0.00958 -0.00675 D9 0.59030 0.00235 0.00000 -0.03540 -0.03534 0.55496 D10 2.79806 0.00142 0.00000 0.00967 0.00900 2.80706 D11 -1.46714 -0.00002 0.00000 -0.04000 -0.04041 -1.50755 D12 -2.90076 0.00076 0.00000 0.02078 0.02096 -2.87979 D13 -0.69299 -0.00017 0.00000 0.06584 0.06530 -0.62769 D14 1.32499 -0.00161 0.00000 0.01618 0.01589 1.34088 D15 -0.03706 -0.00094 0.00000 0.05767 0.05816 0.02110 D16 2.11591 0.00060 0.00000 0.07363 0.07481 2.19073 D17 -2.07102 0.00304 0.00000 0.12466 0.12367 -1.94735 D18 -2.25627 -0.00129 0.00000 0.03431 0.03335 -2.22292 D19 -0.10329 0.00026 0.00000 0.05027 0.05000 -0.05329 D20 1.99296 0.00270 0.00000 0.10130 0.09886 2.09182 D21 1.99313 -0.00055 0.00000 0.07955 0.07954 2.07266 D22 -2.13709 0.00100 0.00000 0.09551 0.09619 -2.04090 D23 -0.04083 0.00343 0.00000 0.14654 0.14505 0.10421 D24 -0.77226 -0.00567 0.00000 -0.09492 -0.09486 -0.86712 D25 1.44451 -0.00217 0.00000 -0.04419 -0.04454 1.39997 D26 -2.78372 -0.00244 0.00000 -0.07534 -0.07648 -2.86020 D27 -0.54803 0.00010 0.00000 -0.05309 -0.05290 -0.60093 D28 2.94725 0.00113 0.00000 -0.02686 -0.02680 2.92045 D29 -2.70034 -0.00155 0.00000 -0.08107 -0.08073 -2.78107 D30 0.79494 -0.00052 0.00000 -0.05484 -0.05463 0.74031 D31 1.53581 0.00027 0.00000 -0.10501 -0.10440 1.43141 D32 -1.25210 0.00131 0.00000 -0.07878 -0.07830 -1.33040 D33 -1.30355 -0.00068 0.00000 0.03384 0.03349 -1.27006 D34 0.57512 0.00292 0.00000 0.02551 0.02574 0.60086 D35 2.64848 -0.00022 0.00000 0.01899 0.01847 2.66695 D36 0.66820 -0.00280 0.00000 0.01272 0.01263 0.68082 D37 2.54686 0.00080 0.00000 0.00439 0.00489 2.55175 D38 -1.66296 -0.00234 0.00000 -0.00213 -0.00238 -1.66535 D39 2.14081 0.00309 0.00000 -0.13845 -0.13971 2.00110 D40 -2.26371 0.00669 0.00000 -0.14678 -0.14746 -2.41116 D41 -0.19035 0.00355 0.00000 -0.15330 -0.15473 -0.34507 D42 0.61082 -0.00047 0.00000 0.02063 0.02112 0.63194 D43 -2.72284 0.00032 0.00000 0.01903 0.01914 -2.70369 D44 -2.90510 -0.00127 0.00000 -0.00743 -0.00690 -2.91200 D45 0.04443 -0.00048 0.00000 -0.00903 -0.00888 0.03555 D46 0.09441 -0.00214 0.00000 0.06499 0.06480 0.15921 D47 -1.81210 0.00059 0.00000 0.07753 0.07837 -1.73373 D48 2.45237 -0.00113 0.00000 0.07862 0.08089 2.53326 D49 -1.57534 0.00249 0.00000 -0.01900 -0.01811 -1.59345 D50 2.00990 0.00243 0.00000 -0.07273 -0.07269 1.93720 D51 -0.00425 0.00146 0.00000 0.06251 0.06214 0.05789 D52 -2.70220 0.00139 0.00000 0.00879 0.00756 -2.69465 D53 -3.12571 -0.00130 0.00000 0.08252 0.08322 -3.04249 D54 0.45953 -0.00137 0.00000 0.02880 0.02864 0.48817 D55 1.60476 0.00255 0.00000 -0.08911 -0.08948 1.51528 D56 -0.00028 -0.00255 0.00000 -0.09651 -0.09585 -0.09612 D57 3.12556 -0.00039 0.00000 -0.11196 -0.11196 3.01360 D58 0.00678 0.00017 0.00000 -0.00530 -0.00531 0.00147 D59 -2.65081 0.00056 0.00000 0.00737 0.00758 -2.64323 D60 2.67004 0.00011 0.00000 0.06540 0.06473 2.73477 D61 0.01245 0.00050 0.00000 0.07807 0.07762 0.09008 D62 1.55192 -0.00230 0.00000 0.00500 0.00500 1.55693 D63 -0.00716 -0.00173 0.00000 -0.05325 -0.05346 -0.06061 D64 3.12733 0.00092 0.00000 -0.08044 -0.08009 3.04724 D65 -2.04634 -0.00170 0.00000 -0.00603 -0.00615 -2.05249 D66 2.67777 -0.00113 0.00000 -0.06429 -0.06461 2.61316 D67 -0.47093 0.00151 0.00000 -0.09147 -0.09125 -0.56218 D68 -1.59133 -0.00297 0.00000 0.07145 0.07190 -1.51943 D69 0.00444 0.00264 0.00000 0.09210 0.09291 0.09735 D70 -3.13158 0.00058 0.00000 0.11339 0.11379 -3.01779 Item Value Threshold Converged? Maximum Force 0.014691 0.000450 NO RMS Force 0.002876 0.000300 NO Maximum Displacement 0.192529 0.001800 NO RMS Displacement 0.052095 0.001200 NO Predicted change in Energy=-2.804629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523691 2.429860 0.869303 2 6 0 0.676876 3.116190 0.962198 3 6 0 1.729040 2.615755 1.863662 4 6 0 1.749846 1.097795 2.017863 5 6 0 0.709619 0.395129 1.197452 6 6 0 -0.515583 1.027557 1.012584 7 1 0 2.732040 3.033463 1.598265 8 1 0 0.770729 4.156531 0.616281 9 1 0 -1.441371 2.937108 0.537581 10 1 0 2.738466 0.695538 1.785474 11 1 0 1.433450 0.844050 3.070746 12 1 0 0.819965 -0.697990 1.104088 13 1 0 -1.427012 0.451816 0.798278 14 1 0 1.509509 3.055946 2.882604 15 6 0 2.884375 2.593425 -0.993166 16 6 0 1.457724 2.181445 -1.031216 17 6 0 1.412635 0.795512 -0.836120 18 6 0 2.820984 0.337243 -0.672771 19 8 0 3.675724 1.437314 -0.852374 20 1 0 0.695866 2.782260 -1.522840 21 1 0 0.626692 0.106201 -1.229653 22 8 0 3.361015 -0.722595 -0.401714 23 8 0 3.491084 3.651292 -1.018105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386016 0.000000 3 C 2.469434 1.473133 0.000000 4 C 2.874466 2.517859 1.525915 0.000000 5 C 2.401846 2.731408 2.532634 1.499628 0.000000 6 C 1.409628 2.405595 2.878375 2.479452 1.391136 7 H 3.390502 2.152934 1.118447 2.210787 3.348379 8 H 2.172771 1.100352 2.201887 3.504136 3.806526 9 H 1.099763 2.167796 3.451560 3.969656 3.394679 10 H 3.806429 3.284432 2.170780 1.092330 2.133597 11 H 3.345377 3.190769 2.164109 1.128298 2.057836 12 H 3.412327 3.819499 3.519130 2.219123 1.102634 13 H 2.175705 3.398839 3.972196 3.463683 2.174338 14 H 2.929038 2.094007 1.131461 2.154041 3.249539 15 C 3.887217 2.994959 3.081682 3.548290 3.789574 16 C 2.756753 2.336059 2.939822 3.249079 2.952549 17 C 3.054328 3.026687 3.271424 2.889689 2.188596 18 C 4.236022 3.872063 3.580146 2.994209 2.821160 19 O 4.645902 3.886436 3.543325 3.473117 3.753094 20 H 2.708109 2.507445 3.544512 4.060157 3.619195 21 H 3.335924 3.723810 4.132993 3.576464 2.445649 22 O 5.161821 4.878640 4.351993 3.429874 3.291890 23 O 4.601372 3.482485 3.532947 4.332362 4.821601 6 7 8 9 10 6 C 0.000000 7 H 3.861831 0.000000 8 H 3.406191 2.464207 0.000000 9 H 2.174649 4.307168 2.527167 0.000000 10 H 3.361016 2.345417 4.149394 4.904376 0.000000 11 H 2.840499 2.940760 4.175660 4.366053 1.837674 12 H 2.183934 4.221846 4.879216 4.318392 2.467155 13 H 1.099139 4.960100 4.311392 2.498969 4.287792 14 H 3.422329 1.773306 2.625510 3.771067 2.878463 15 C 4.246727 2.632937 3.082388 4.601454 3.368101 16 C 3.066352 3.043679 2.662174 3.381849 3.432485 17 C 2.681338 3.560264 3.717251 3.823459 2.939485 18 C 3.801267 3.526346 4.522406 5.137307 2.485589 19 O 4.605760 3.073087 4.241472 5.510537 2.896019 20 H 3.312849 3.735024 2.543631 2.972725 4.412659 21 H 2.679797 4.582409 4.453469 3.926071 3.727988 22 O 4.482329 4.301569 5.617095 6.110533 2.680011 23 O 5.202025 2.793430 3.213536 5.221047 4.142821 11 12 13 14 15 11 H 0.000000 12 H 2.573324 0.000000 13 H 3.674262 2.542533 0.000000 14 H 2.221186 4.210775 4.443991 0.000000 15 C 4.656274 4.415164 5.136517 4.138330 0.000000 16 C 4.314546 3.641071 3.828885 4.010663 1.485431 17 C 3.907223 2.519169 3.294386 4.352913 2.328770 18 C 4.024428 2.869322 4.496952 4.663904 2.279699 19 O 4.557481 4.067263 5.452868 4.611129 1.408066 20 H 5.040012 4.362143 3.914737 4.488302 2.259598 21 H 4.437197 2.475969 2.906828 5.137219 3.367393 22 O 4.269410 2.953808 5.073896 5.337807 3.401909 23 O 5.369653 5.527643 6.141951 4.415496 1.219755 16 17 18 19 20 16 C 0.000000 17 C 1.400323 0.000000 18 C 2.321215 1.490013 0.000000 19 O 2.346325 2.352392 1.404634 0.000000 20 H 1.087705 2.220926 3.349157 3.337358 0.000000 21 H 2.244243 1.117016 2.275613 3.348254 2.692961 22 O 3.528772 2.507895 1.219984 2.228754 4.543561 23 O 2.509019 3.536742 3.398708 2.227837 2.970390 21 22 23 21 H 0.000000 22 O 2.974711 0.000000 23 O 4.562583 4.419020 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 -2.345650 0.665777 -0.690204 2 6 0 -1.474602 1.367766 0.128042 3 6 0 -1.074637 0.791179 1.423301 4 6 0 -1.007805 -0.733228 1.434769 5 6 0 -1.335310 -1.360043 0.112375 6 6 0 -2.293497 -0.742877 -0.685275 7 1 0 -0.139374 1.264218 1.813737 8 1 0 -1.296134 2.444171 -0.014359 9 1 0 -2.957319 1.184482 -1.442722 10 1 0 -0.029091 -1.078295 1.775698 11 1 0 -1.838667 -1.119560 2.093155 12 1 0 -1.093587 -2.430788 0.008081 13 1 0 -2.868712 -1.312874 -1.428469 14 1 0 -1.869374 1.100186 2.167017 15 6 0 1.487434 1.141873 -0.252875 16 6 0 0.375178 0.699575 -1.132515 17 6 0 0.352963 -0.700453 -1.114258 18 6 0 1.457908 -1.137323 -0.215157 19 8 0 2.161611 -0.001294 0.217552 20 1 0 -0.026819 1.334438 -1.918930 21 1 0 -0.007911 -1.358361 -1.941696 22 8 0 1.843657 -2.207235 0.226256 23 8 0 1.904118 2.210892 0.161101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170466 0.8525546 0.6607946 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0318821455 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.006396 0.006504 0.001221 Ang= 1.05 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) = -0.472582687144E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.008468840 0.008107347 -0.002168097 2 6 -0.017005601 -0.002311264 -0.001709238 3 6 0.004486818 -0.001792432 0.010839615 4 6 -0.024834355 0.004375068 -0.005994425 5 6 -0.012342102 0.006234956 0.011698706 6 6 0.011278869 -0.007944316 -0.003169591 7 1 0.003083939 -0.003185430 -0.005162833 8 1 -0.000613273 0.000314581 0.000436717 9 1 0.000406115 -0.000348798 -0.000994194 10 1 0.017208430 -0.006302173 0.000451568 11 1 0.008684914 0.000139593 0.002352619 12 1 -0.000795716 0.001231640 0.001042966 13 1 0.000217257 -0.000055733 -0.000663282 14 1 -0.000340670 0.000441602 0.000022081 15 6 -0.003272869 0.001179556 0.005472298 16 6 -0.001500403 -0.013957161 -0.004392806 17 6 -0.006499303 0.003969102 -0.020728983 18 6 -0.000958805 -0.001854415 0.002572284 19 8 0.006522649 -0.000249966 0.002797851 20 1 -0.001256578 0.003491820 0.002726681 21 1 0.010419841 0.009175709 0.009134487 22 8 -0.000494328 -0.001677863 -0.002011253 23 8 -0.000863670 0.001018576 -0.002553170 ------------------------------------------------------------------- Cartesian Forces: Max 0.024834355 RMS 0.006988956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017333911 RMS 0.003371956 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06079 0.00002 0.00641 0.00933 0.01177 Eigenvalues --- 0.01209 0.01621 0.01794 0.02314 0.02433 Eigenvalues --- 0.02598 0.03050 0.03326 0.03435 0.03758 Eigenvalues --- 0.04323 0.04762 0.05638 0.06379 0.07250 Eigenvalues --- 0.07705 0.07914 0.08615 0.08982 0.09780 Eigenvalues --- 0.09971 0.10183 0.10996 0.11288 0.11494 Eigenvalues --- 0.11835 0.13419 0.17717 0.17808 0.18181 Eigenvalues --- 0.19291 0.20535 0.21415 0.22974 0.25026 Eigenvalues --- 0.26815 0.31293 0.31582 0.33984 0.34535 Eigenvalues --- 0.35353 0.35499 0.36484 0.36674 0.37310 Eigenvalues --- 0.37640 0.43709 0.44185 0.47275 0.51551 Eigenvalues --- 0.56075 0.57233 0.63562 0.77051 0.83164 Eigenvalues --- 1.18350 1.21440 2.30627 Eigenvectors required to have negative eigenvalues: D50 D60 D59 D65 D66 1 0.24260 -0.23641 0.22686 -0.21254 -0.19034 D52 D1 D9 R20 R15 1 0.18946 -0.18893 0.17302 0.17047 -0.16738 RFO step: Lambda0=2.577726068D-03 Lambda=-5.98984535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03850740 RMS(Int)= 0.00156593 Iteration 2 RMS(Cart)= 0.00343292 RMS(Int)= 0.00060494 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00060492 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00060492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61919 -0.01032 0.00000 0.00683 0.00694 2.62613 R2 2.66381 0.00317 0.00000 -0.01220 -0.01221 2.65160 R3 2.07825 -0.00020 0.00000 -0.00049 -0.00049 2.07776 R4 2.78382 0.00887 0.00000 0.02204 0.02217 2.80599 R5 2.07936 0.00011 0.00000 0.00181 0.00181 2.08117 R6 2.88356 -0.00263 0.00000 -0.00715 -0.00678 2.87678 R7 2.11356 0.00246 0.00000 -0.00040 -0.00001 2.11355 R8 2.13815 0.00026 0.00000 -0.00558 -0.00558 2.13257 R9 2.83389 -0.00401 0.00000 -0.00744 -0.00757 2.82631 R10 2.06420 0.01733 0.00000 0.03630 0.03707 2.10128 R11 2.13217 -0.00027 0.00000 -0.00386 -0.00386 2.12832 R12 2.62887 -0.01124 0.00000 -0.00034 -0.00045 2.62841 R13 2.08368 -0.00139 0.00000 -0.00119 -0.00119 2.08249 R14 2.07707 -0.00002 0.00000 0.00054 0.00054 2.07761 R15 4.97553 0.00112 0.00000 -0.09507 -0.09556 4.87997 R16 4.69708 0.00716 0.00000 -0.12885 -0.12874 4.56834 R17 2.80706 0.00088 0.00000 0.00083 0.00061 2.80766 R18 2.66086 0.00277 0.00000 0.00160 0.00163 2.66249 R19 2.30500 0.00051 0.00000 0.00065 0.00065 2.30566 R20 2.64623 -0.00910 0.00000 0.00913 0.00889 2.65512 R21 2.05546 0.00158 0.00000 0.00656 0.00656 2.06203 R22 2.81572 0.00094 0.00000 0.00131 0.00139 2.81711 R23 2.11086 -0.01621 0.00000 -0.03922 -0.03922 2.07164 R24 2.65437 0.00239 0.00000 0.00942 0.00917 2.66355 R25 2.30544 0.00079 0.00000 -0.00025 -0.00025 2.30518 A1 2.07238 -0.00090 0.00000 -0.00681 -0.00678 2.06560 A2 2.11135 0.00036 0.00000 -0.00096 -0.00098 2.11037 A3 2.08782 0.00057 0.00000 0.00636 0.00630 2.09413 A4 2.08457 0.00186 0.00000 0.00176 0.00147 2.08604 A5 2.11880 -0.00116 0.00000 -0.00550 -0.00596 2.11285 A6 2.04051 -0.00017 0.00000 -0.00986 -0.01031 2.03020 A7 1.99272 -0.00243 0.00000 -0.01120 -0.01172 1.98100 A8 1.94812 0.00032 0.00000 -0.00415 -0.00429 1.94383 A9 1.85495 0.00056 0.00000 0.00591 0.00592 1.86086 A10 1.96414 0.00084 0.00000 -0.03017 -0.03067 1.93347 A11 1.87408 0.00053 0.00000 0.02229 0.02259 1.89667 A12 1.81563 0.00046 0.00000 0.02500 0.02481 1.84044 A13 1.98381 -0.00055 0.00000 0.00198 0.00169 1.98550 A14 1.93604 -0.00038 0.00000 -0.01755 -0.01801 1.91803 A15 1.89041 0.00130 0.00000 0.02758 0.02584 1.91624 A16 1.91650 0.00154 0.00000 -0.00791 -0.00714 1.90936 A17 1.78301 -0.00394 0.00000 0.03018 0.03159 1.81460 A18 1.94927 0.00189 0.00000 -0.03133 -0.03198 1.91729 A19 2.06077 0.00517 0.00000 0.02166 0.02146 2.08223 A20 2.02798 -0.00223 0.00000 -0.00678 -0.00669 2.02129 A21 2.12654 -0.00187 0.00000 -0.01145 -0.01137 2.11517 A22 2.06102 0.00034 0.00000 -0.00033 -0.00055 2.06047 A23 2.09036 -0.00002 0.00000 0.00608 0.00618 2.09654 A24 2.11541 -0.00024 0.00000 -0.00379 -0.00374 2.11168 A25 1.79570 0.00527 0.00000 0.00264 0.00443 1.80013 A26 1.58679 0.00536 0.00000 0.00895 0.00924 1.59603 A27 1.64218 -0.00126 0.00000 -0.05589 -0.05667 1.58551 A28 1.47460 -0.00253 0.00000 0.04614 0.04705 1.52165 A29 1.89085 0.00042 0.00000 0.00870 0.00862 1.89946 A30 2.37134 -0.00045 0.00000 -0.01490 -0.01545 2.35589 A31 2.02038 0.00011 0.00000 0.00685 0.00731 2.02768 A32 1.87743 0.00005 0.00000 -0.00493 -0.00558 1.87185 A33 2.13068 -0.00097 0.00000 -0.01822 -0.01840 2.11228 A34 2.19828 0.00136 0.00000 0.00388 0.00345 2.20173 A35 1.86423 0.00326 0.00000 0.00379 0.00382 1.86805 A36 2.19485 -0.00043 0.00000 0.00174 0.00175 2.19660 A37 2.11049 -0.00133 0.00000 -0.00904 -0.00908 2.10141 A38 1.60351 0.00632 0.00000 -0.01320 -0.01322 1.59029 A39 1.60457 -0.00232 0.00000 -0.03563 -0.03559 1.56898 A40 1.49090 -0.00204 0.00000 0.04462 0.04479 1.53568 A41 1.89681 -0.00154 0.00000 0.00118 0.00053 1.89734 A42 2.36021 0.00137 0.00000 -0.00159 -0.00178 2.35842 A43 2.02574 0.00024 0.00000 0.00061 0.00144 2.02718 A44 1.89002 -0.00244 0.00000 -0.00139 -0.00253 1.88749 A45 2.84615 -0.00456 0.00000 0.02712 0.02680 2.87296 A46 4.41831 -0.00414 0.00000 -0.03590 -0.03930 4.37901 D1 -0.57565 0.00273 0.00000 -0.02091 -0.02100 -0.59665 D2 2.87262 0.00070 0.00000 0.03247 0.03246 2.90508 D3 2.72989 0.00252 0.00000 -0.01164 -0.01177 2.71812 D4 -0.10502 0.00048 0.00000 0.04174 0.04168 -0.06334 D5 -0.03622 0.00051 0.00000 0.01737 0.01727 -0.01895 D6 -2.98665 0.00006 0.00000 0.00651 0.00642 -2.98023 D7 2.94368 0.00071 0.00000 0.00755 0.00745 2.95113 D8 -0.00675 0.00026 0.00000 -0.00332 -0.00340 -0.01015 D9 0.55496 -0.00164 0.00000 0.03881 0.03875 0.59372 D10 2.80706 -0.00228 0.00000 -0.01701 -0.01690 2.79016 D11 -1.50755 -0.00128 0.00000 0.01373 0.01364 -1.49391 D12 -2.87979 0.00012 0.00000 -0.01158 -0.01160 -2.89140 D13 -0.62769 -0.00053 0.00000 -0.06740 -0.06726 -0.69495 D14 1.34088 0.00048 0.00000 -0.03666 -0.03671 1.30417 D15 0.02110 -0.00187 0.00000 -0.04913 -0.04882 -0.02771 D16 2.19073 -0.00055 0.00000 -0.07205 -0.07096 2.11977 D17 -1.94735 0.00244 0.00000 -0.10394 -0.10536 -2.05271 D18 -2.22292 -0.00093 0.00000 -0.00601 -0.00674 -2.22965 D19 -0.05329 0.00039 0.00000 -0.02893 -0.02888 -0.08218 D20 2.09182 0.00338 0.00000 -0.06083 -0.06328 2.02854 D21 2.07266 -0.00224 0.00000 -0.03344 -0.03329 2.03938 D22 -2.04090 -0.00092 0.00000 -0.05635 -0.05543 -2.09633 D23 0.10421 0.00207 0.00000 -0.08825 -0.08983 0.01438 D24 -0.86712 0.00118 0.00000 0.07430 0.07373 -0.79339 D25 1.39997 -0.00117 0.00000 0.02912 0.02914 1.42911 D26 -2.86020 0.00013 0.00000 0.05561 0.05505 -2.80515 D27 -0.60093 0.00373 0.00000 0.04405 0.04419 -0.55674 D28 2.92045 0.00133 0.00000 0.03762 0.03766 2.95811 D29 -2.78107 0.00344 0.00000 0.07199 0.07212 -2.70895 D30 0.74031 0.00105 0.00000 0.06556 0.06559 0.80590 D31 1.43141 0.00267 0.00000 0.09562 0.09561 1.52702 D32 -1.33040 0.00027 0.00000 0.08919 0.08908 -1.24131 D33 -1.27006 0.00086 0.00000 -0.02662 -0.02657 -1.29663 D34 0.60086 0.00018 0.00000 -0.01490 -0.01445 0.58641 D35 2.66695 -0.00044 0.00000 -0.01220 -0.01210 2.65485 D36 0.68082 0.00102 0.00000 -0.02290 -0.02268 0.65815 D37 2.55175 0.00033 0.00000 -0.01118 -0.01055 2.54120 D38 -1.66535 -0.00028 0.00000 -0.00849 -0.00821 -1.67355 D39 2.00110 0.00558 0.00000 0.12271 0.12124 2.12234 D40 -2.41116 0.00489 0.00000 0.13444 0.13337 -2.27779 D41 -0.34507 0.00427 0.00000 0.13713 0.13571 -0.20936 D42 0.63194 -0.00223 0.00000 -0.02645 -0.02648 0.60546 D43 -2.70369 -0.00175 0.00000 -0.01428 -0.01439 -2.71808 D44 -2.91200 0.00035 0.00000 -0.01798 -0.01797 -2.92998 D45 0.03555 0.00084 0.00000 -0.00581 -0.00588 0.02967 D46 0.15921 -0.00156 0.00000 -0.05951 -0.05978 0.09943 D47 -1.73373 -0.00236 0.00000 -0.06669 -0.06684 -1.80057 D48 2.53326 -0.00248 0.00000 -0.07917 -0.07817 2.45509 D49 -1.59345 -0.00005 0.00000 0.01803 0.01864 -1.57481 D50 1.93720 -0.00148 0.00000 0.06282 0.06297 2.00017 D51 0.05789 0.00043 0.00000 -0.03754 -0.03773 0.02015 D52 -2.69465 -0.00100 0.00000 0.00725 0.00660 -2.68805 D53 -3.04249 -0.00201 0.00000 -0.05934 -0.05886 -3.10134 D54 0.48817 -0.00344 0.00000 -0.01455 -0.01452 0.47364 D55 1.51528 0.00357 0.00000 0.05569 0.05534 1.57062 D56 -0.09612 -0.00172 0.00000 0.06419 0.06426 -0.03186 D57 3.01360 0.00016 0.00000 0.08045 0.08029 3.09389 D58 0.00147 0.00111 0.00000 -0.00244 -0.00237 -0.00091 D59 -2.64323 -0.00171 0.00000 0.00723 0.00731 -2.63593 D60 2.73477 0.00193 0.00000 -0.05586 -0.05602 2.67875 D61 0.09008 -0.00089 0.00000 -0.04619 -0.04634 0.04373 D62 1.55693 -0.00265 0.00000 0.00006 -0.00004 1.55688 D63 -0.06061 -0.00227 0.00000 0.04214 0.04201 -0.01860 D64 3.04724 0.00076 0.00000 0.05022 0.05026 3.09750 D65 -2.05249 0.00022 0.00000 -0.00558 -0.00564 -2.05813 D66 2.61316 0.00060 0.00000 0.03650 0.03642 2.64957 D67 -0.56218 0.00363 0.00000 0.04458 0.04466 -0.51752 D68 -1.51943 -0.00354 0.00000 -0.04032 -0.04008 -1.55951 D69 0.09735 0.00228 0.00000 -0.06633 -0.06609 0.03126 D70 -3.01779 -0.00013 0.00000 -0.07260 -0.07251 -3.09030 Item Value Threshold Converged? Maximum Force 0.017334 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.135604 0.001800 NO RMS Displacement 0.037460 0.001200 NO Predicted change in Energy=-2.190584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513869 2.437994 0.831714 2 6 0 0.702960 3.102434 0.927029 3 6 0 1.737063 2.603807 1.868745 4 6 0 1.744651 1.088575 2.015358 5 6 0 0.686707 0.400202 1.213000 6 6 0 -0.526085 1.043938 0.990899 7 1 0 2.753703 2.981045 1.594803 8 1 0 0.806935 4.147769 0.596353 9 1 0 -1.415699 2.958696 0.478905 10 1 0 2.742220 0.686155 1.733685 11 1 0 1.505208 0.807164 3.079280 12 1 0 0.770727 -0.696725 1.148900 13 1 0 -1.439085 0.471655 0.772588 14 1 0 1.506779 3.062857 2.873621 15 6 0 2.849036 2.610090 -0.959006 16 6 0 1.427788 2.177982 -0.987204 17 6 0 1.411968 0.785359 -0.801581 18 6 0 2.829847 0.347814 -0.658380 19 8 0 3.665953 1.475481 -0.784669 20 1 0 0.671285 2.766477 -1.508782 21 1 0 0.654658 0.094354 -1.189892 22 8 0 3.389197 -0.714885 -0.444299 23 8 0 3.426036 3.682607 -1.032647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389690 0.000000 3 C 2.483872 1.484866 0.000000 4 C 2.884936 2.514996 1.522327 0.000000 5 C 2.395696 2.717370 2.527672 1.495620 0.000000 6 C 1.403168 2.398341 2.885420 2.491536 1.390895 7 H 3.399152 2.160140 1.118441 2.185519 3.328512 8 H 2.173304 1.101310 2.206340 3.500222 3.799864 9 H 1.099501 2.170297 3.463742 3.980684 3.391887 10 H 3.805865 3.263079 2.169326 1.111947 2.139629 11 H 3.433341 3.247160 2.178779 1.126257 2.078115 12 H 3.402536 3.806235 3.513615 2.210559 1.102006 13 H 2.173939 3.396058 3.979390 3.472929 2.172110 14 H 2.939874 2.106398 1.128509 2.165869 3.243441 15 C 3.813846 2.899168 3.038536 3.518737 3.778476 16 C 2.673219 2.245947 2.904036 3.209764 2.924141 17 C 3.017897 2.976512 3.247012 2.852677 2.175520 18 C 4.215408 3.824278 3.559500 2.979136 2.845673 19 O 4.583671 3.788961 3.469056 3.417785 3.744705 20 H 2.643939 2.459075 3.545425 4.048090 3.606605 21 H 3.308322 3.678619 4.101734 3.528482 2.422491 22 O 5.177140 4.865012 4.369604 3.465099 3.360582 23 O 4.532963 3.404714 3.526261 4.341243 4.829186 6 7 8 9 10 6 C 0.000000 7 H 3.856695 0.000000 8 H 3.400938 2.479526 0.000000 9 H 2.172521 4.316206 2.523448 0.000000 10 H 3.370691 2.299118 4.125727 4.901755 0.000000 11 H 2.922935 2.913446 4.220445 4.463489 1.831793 12 H 2.176372 4.202025 4.876037 4.311780 2.478127 13 H 1.099425 4.955052 4.311552 2.504430 4.295699 14 H 3.428296 1.787984 2.617779 3.779734 2.911097 15 C 4.200762 2.582370 2.992286 4.514097 3.311120 16 C 3.002760 3.011597 2.602532 3.293085 3.369943 17 C 2.652527 3.516241 3.691352 3.789292 2.864784 18 C 3.803549 3.466488 4.483992 5.112218 2.417463 19 O 4.572970 2.959867 4.149980 5.442401 2.796145 20 H 3.263318 3.743627 2.521500 2.888486 4.373798 21 H 2.655506 4.526975 4.432159 3.908416 3.640803 22 O 4.525780 4.268687 5.603252 6.118376 2.669289 23 O 5.164937 2.801377 3.119247 5.123595 4.135085 11 12 13 14 15 11 H 0.000000 12 H 2.554900 0.000000 13 H 3.755297 2.527843 0.000000 14 H 2.265049 4.201297 4.450481 0.000000 15 C 4.622138 4.438204 5.095027 4.086035 0.000000 16 C 4.292019 3.641236 3.771920 3.961718 1.485752 17 C 3.882043 2.532220 3.271838 4.324708 2.328001 18 C 3.991963 2.932114 4.504085 4.647257 2.282243 19 O 4.477228 4.103596 5.430850 4.534853 1.408930 20 H 5.058127 4.366570 3.863227 4.471169 2.251513 21 H 4.411050 2.471684 2.894381 5.103946 3.346271 22 O 4.275705 3.065125 5.118691 5.368745 3.407661 23 O 5.372680 5.566718 6.102335 4.396199 1.220101 16 17 18 19 20 16 C 0.000000 17 C 1.405028 0.000000 18 C 2.328821 1.490749 0.000000 19 O 2.354551 2.357330 1.409488 0.000000 20 H 1.091178 2.230151 3.351493 3.340516 0.000000 21 H 2.231663 1.096262 2.253484 3.337606 2.691136 22 O 3.537025 2.507553 1.219850 2.233864 4.543133 23 O 2.501791 3.536087 3.408279 2.233934 2.941879 21 22 23 21 H 0.000000 22 O 2.947622 0.000000 23 O 4.536609 4.436829 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 -2.318237 0.674802 -0.683762 2 6 0 -1.426942 1.348035 0.143032 3 6 0 -1.050097 0.753685 1.450535 4 6 0 -0.985988 -0.767156 1.430174 5 6 0 -1.350839 -1.368070 0.110074 6 6 0 -2.288620 -0.728021 -0.693353 7 1 0 -0.092561 1.186098 1.834011 8 1 0 -1.253365 2.429702 0.030117 9 1 0 -2.915135 1.216940 -1.431224 10 1 0 0.031778 -1.106920 1.721962 11 1 0 -1.749266 -1.190602 2.141901 12 1 0 -1.144930 -2.445035 -0.000222 13 1 0 -2.869000 -1.287045 -1.441274 14 1 0 -1.841076 1.072079 2.189798 15 6 0 1.439706 1.154643 -0.244402 16 6 0 0.320849 0.698348 -1.108932 17 6 0 0.332663 -0.706593 -1.098711 18 6 0 1.464783 -1.127379 -0.224882 19 8 0 2.122092 0.025483 0.249998 20 1 0 -0.068410 1.333000 -1.906655 21 1 0 -0.013682 -1.357577 -1.909917 22 8 0 1.905660 -2.196210 0.164041 23 8 0 1.858746 2.240177 0.122570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159059 0.8657348 0.6674768 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 469.1738153479 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004741 -0.004054 -0.004068 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494908594472E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.004420453 0.003827200 -0.001333578 2 6 -0.006702401 -0.000310667 0.001389825 3 6 -0.001471122 -0.001272144 0.003887106 4 6 -0.011351805 -0.000832293 -0.004593101 5 6 -0.004564431 0.002576439 0.005289104 6 6 0.004231001 -0.003616614 -0.000713028 7 1 0.002359324 -0.000289695 -0.003632403 8 1 -0.000349023 0.000104224 0.000293086 9 1 0.000106385 -0.000049011 -0.000395218 10 1 0.006556860 -0.002776496 0.002349207 11 1 0.005777224 0.001509327 0.001523326 12 1 -0.000591953 0.000134041 0.000772876 13 1 0.000090025 0.000066470 -0.000214944 14 1 -0.000029371 -0.000031444 0.000043332 15 6 -0.001385947 0.000464035 0.003709960 16 6 0.000216087 -0.007288326 -0.003681724 17 6 0.000406202 0.004498682 -0.009625559 18 6 -0.000976768 0.002444690 0.002299448 19 8 0.002095465 -0.000959209 0.001112173 20 1 -0.000366260 0.001107486 0.001658206 21 1 0.001204501 0.001133896 0.002465380 22 8 -0.000098795 -0.000712181 -0.001438490 23 8 0.000424350 0.000271591 -0.001164983 ------------------------------------------------------------------- Cartesian Forces: Max 0.011351805 RMS 0.003151762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006324389 RMS 0.001629951 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04482 0.00011 0.00542 0.00703 0.01112 Eigenvalues --- 0.01220 0.01630 0.01821 0.02243 0.02417 Eigenvalues --- 0.02604 0.03030 0.03333 0.03428 0.03610 Eigenvalues --- 0.04319 0.04671 0.05633 0.06369 0.07234 Eigenvalues --- 0.07671 0.07843 0.08584 0.08941 0.09676 Eigenvalues --- 0.09882 0.10136 0.10975 0.11282 0.11498 Eigenvalues --- 0.11753 0.13308 0.17734 0.17873 0.18190 Eigenvalues --- 0.19303 0.20396 0.21419 0.22954 0.25175 Eigenvalues --- 0.27243 0.31388 0.31683 0.34004 0.34515 Eigenvalues --- 0.35477 0.35531 0.36546 0.36690 0.37323 Eigenvalues --- 0.37633 0.43850 0.44089 0.47179 0.51375 Eigenvalues --- 0.56150 0.57628 0.63794 0.77102 0.83222 Eigenvalues --- 1.18356 1.21434 2.36073 Eigenvectors required to have negative eigenvalues: D50 D60 D59 D65 D43 1 -0.23879 0.23052 -0.21696 0.20675 -0.19474 D31 D66 D42 D1 D9 1 0.19436 0.18036 -0.17968 0.17847 -0.17515 RFO step: Lambda0=1.027873948D-03 Lambda=-1.74083779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03797343 RMS(Int)= 0.00298004 Iteration 2 RMS(Cart)= 0.00530292 RMS(Int)= 0.00113772 Iteration 3 RMS(Cart)= 0.00003892 RMS(Int)= 0.00113761 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00113761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62613 -0.00495 0.00000 0.00697 0.00700 2.63313 R2 2.65160 0.00195 0.00000 -0.01133 -0.01128 2.64032 R3 2.07776 0.00002 0.00000 0.00046 0.00046 2.07822 R4 2.80599 0.00174 0.00000 0.00538 0.00539 2.81138 R5 2.08117 -0.00002 0.00000 0.00049 0.00049 2.08166 R6 2.87678 -0.00068 0.00000 -0.00117 -0.00052 2.87626 R7 2.11355 0.00259 0.00000 0.01230 0.01296 2.12650 R8 2.13257 0.00003 0.00000 -0.00592 -0.00592 2.12665 R9 2.82631 -0.00210 0.00000 -0.01080 -0.01085 2.81546 R10 2.10128 0.00632 0.00000 0.00770 0.00916 2.11043 R11 2.12832 -0.00017 0.00000 -0.00316 -0.00316 2.12516 R12 2.62841 -0.00412 0.00000 0.00491 0.00493 2.63334 R13 2.08249 -0.00022 0.00000 0.00172 0.00172 2.08421 R14 2.07761 -0.00007 0.00000 -0.00008 -0.00008 2.07754 R15 4.87997 0.00076 0.00000 -0.09738 -0.09869 4.78128 R16 4.56834 0.00471 0.00000 -0.15180 -0.15117 4.41717 R17 2.80766 0.00058 0.00000 0.00335 0.00288 2.81054 R18 2.66249 -0.00016 0.00000 -0.00120 -0.00089 2.66160 R19 2.30566 0.00051 0.00000 0.00122 0.00122 2.30687 R20 2.65512 -0.00444 0.00000 0.00721 0.00658 2.66169 R21 2.06203 0.00006 0.00000 -0.00022 -0.00022 2.06181 R22 2.81711 -0.00040 0.00000 -0.00233 -0.00224 2.81487 R23 2.07164 -0.00242 0.00000 0.00765 0.00765 2.07928 R24 2.66355 -0.00010 0.00000 0.00060 0.00020 2.66374 R25 2.30518 0.00032 0.00000 0.00052 0.00052 2.30570 A1 2.06560 -0.00018 0.00000 -0.00335 -0.00343 2.06217 A2 2.11037 0.00001 0.00000 -0.00159 -0.00171 2.10866 A3 2.09413 0.00023 0.00000 0.00887 0.00879 2.10291 A4 2.08604 0.00037 0.00000 -0.01602 -0.01653 2.06950 A5 2.11285 -0.00036 0.00000 -0.00372 -0.00434 2.10851 A6 2.03020 0.00023 0.00000 0.00086 0.00026 2.03046 A7 1.98100 -0.00002 0.00000 -0.00364 -0.00462 1.97637 A8 1.94383 0.00013 0.00000 -0.01763 -0.01689 1.92693 A9 1.86086 -0.00045 0.00000 -0.00087 -0.00056 1.86031 A10 1.93347 -0.00020 0.00000 -0.02770 -0.02823 1.90524 A11 1.89667 0.00016 0.00000 0.01559 0.01588 1.91255 A12 1.84044 0.00040 0.00000 0.04007 0.03925 1.87968 A13 1.98550 -0.00052 0.00000 -0.00041 -0.00086 1.98464 A14 1.91803 0.00016 0.00000 -0.01517 -0.01611 1.90192 A15 1.91624 0.00101 0.00000 0.01938 0.01479 1.93104 A16 1.90936 0.00126 0.00000 -0.01075 -0.00924 1.90012 A17 1.81460 -0.00262 0.00000 0.05798 0.06151 1.87611 A18 1.91729 0.00064 0.00000 -0.05016 -0.05115 1.86613 A19 2.08223 0.00158 0.00000 0.00235 0.00205 2.08429 A20 2.02129 -0.00056 0.00000 0.00694 0.00707 2.02836 A21 2.11517 -0.00066 0.00000 -0.01289 -0.01280 2.10237 A22 2.06047 0.00023 0.00000 0.00079 0.00077 2.06125 A23 2.09654 -0.00010 0.00000 0.00547 0.00544 2.10198 A24 2.11168 -0.00009 0.00000 -0.00386 -0.00390 2.10778 A25 1.80013 0.00429 0.00000 -0.00233 0.00184 1.80197 A26 1.59603 0.00441 0.00000 0.01015 0.01027 1.60630 A27 1.58551 -0.00140 0.00000 -0.03496 -0.03622 1.54930 A28 1.52165 -0.00180 0.00000 0.02981 0.03055 1.55220 A29 1.89946 -0.00045 0.00000 0.00488 0.00506 1.90452 A30 2.35589 0.00070 0.00000 -0.00575 -0.00623 2.34966 A31 2.02768 -0.00022 0.00000 0.00116 0.00132 2.02901 A32 1.87185 0.00052 0.00000 -0.00258 -0.00336 1.86849 A33 2.11228 -0.00049 0.00000 -0.00433 -0.00471 2.10757 A34 2.20173 0.00030 0.00000 -0.01284 -0.01274 2.18899 A35 1.86805 0.00065 0.00000 -0.00283 -0.00269 1.86536 A36 2.19660 0.00017 0.00000 -0.00493 -0.00508 2.19152 A37 2.10141 -0.00008 0.00000 0.00432 0.00440 2.10581 A38 1.59029 0.00487 0.00000 -0.01534 -0.01520 1.57510 A39 1.56898 -0.00127 0.00000 -0.05546 -0.05475 1.51423 A40 1.53568 -0.00175 0.00000 0.09300 0.09334 1.62902 A41 1.89734 -0.00013 0.00000 0.00715 0.00647 1.90382 A42 2.35842 0.00057 0.00000 -0.01093 -0.01240 2.34602 A43 2.02718 -0.00040 0.00000 0.00478 0.00588 2.03306 A44 1.88749 -0.00066 0.00000 -0.00419 -0.00566 1.88182 A45 2.87296 -0.00235 0.00000 0.05559 0.05519 2.92815 A46 4.37901 -0.00384 0.00000 -0.04266 -0.04799 4.33101 D1 -0.59665 0.00146 0.00000 -0.02476 -0.02457 -0.62121 D2 2.90508 0.00063 0.00000 0.03571 0.03564 2.94072 D3 2.71812 0.00102 0.00000 -0.05147 -0.05122 2.66690 D4 -0.06334 0.00020 0.00000 0.00900 0.00898 -0.05436 D5 -0.01895 -0.00005 0.00000 -0.01052 -0.01042 -0.02937 D6 -2.98023 -0.00029 0.00000 -0.02487 -0.02494 -3.00517 D7 2.95113 0.00036 0.00000 0.01487 0.01508 2.96621 D8 -0.01015 0.00011 0.00000 0.00052 0.00056 -0.00959 D9 0.59372 -0.00062 0.00000 0.06620 0.06594 0.65965 D10 2.79016 -0.00079 0.00000 0.01144 0.01175 2.80192 D11 -1.49391 -0.00050 0.00000 0.04959 0.04935 -1.44455 D12 -2.89140 0.00005 0.00000 0.00780 0.00765 -2.88374 D13 -0.69495 -0.00013 0.00000 -0.04695 -0.04653 -0.74148 D14 1.30417 0.00016 0.00000 -0.00880 -0.00893 1.29524 D15 -0.02771 -0.00092 0.00000 -0.06732 -0.06729 -0.09500 D16 2.11977 0.00047 0.00000 -0.09320 -0.09183 2.02793 D17 -2.05271 0.00201 0.00000 -0.15267 -0.15557 -2.20828 D18 -2.22965 -0.00092 0.00000 -0.01813 -0.01958 -2.24924 D19 -0.08218 0.00047 0.00000 -0.04402 -0.04413 -0.12631 D20 2.02854 0.00201 0.00000 -0.10348 -0.10787 1.92067 D21 2.03938 -0.00139 0.00000 -0.06009 -0.06008 1.97930 D22 -2.09633 0.00000 0.00000 -0.08598 -0.08463 -2.18096 D23 0.01438 0.00154 0.00000 -0.14545 -0.14837 -0.13398 D24 -0.79339 -0.00092 0.00000 0.04570 0.04478 -0.74861 D25 1.42911 -0.00099 0.00000 0.00555 0.00558 1.43469 D26 -2.80515 -0.00067 0.00000 0.03280 0.03189 -2.77326 D27 -0.55674 0.00186 0.00000 0.03430 0.03442 -0.52232 D28 2.95811 0.00106 0.00000 0.04709 0.04731 3.00542 D29 -2.70895 0.00107 0.00000 0.06251 0.06270 -2.64625 D30 0.80590 0.00027 0.00000 0.07530 0.07559 0.88149 D31 1.52702 0.00112 0.00000 0.09506 0.09438 1.62140 D32 -1.24131 0.00032 0.00000 0.10785 0.10727 -1.13404 D33 -1.29663 0.00038 0.00000 -0.00970 -0.00923 -1.30586 D34 0.58641 0.00075 0.00000 0.01368 0.01425 0.60067 D35 2.65485 -0.00054 0.00000 0.02367 0.02370 2.67855 D36 0.65815 0.00034 0.00000 -0.01327 -0.01215 0.64600 D37 2.54120 0.00071 0.00000 0.01011 0.01133 2.55252 D38 -1.67355 -0.00057 0.00000 0.02009 0.02077 -1.65278 D39 2.12234 0.00382 0.00000 0.16853 0.16572 2.28806 D40 -2.27779 0.00419 0.00000 0.19191 0.18920 -2.08860 D41 -0.20936 0.00290 0.00000 0.20189 0.19864 -0.01072 D42 0.60546 -0.00098 0.00000 0.00903 0.00893 0.61439 D43 -2.71808 -0.00074 0.00000 0.02452 0.02451 -2.69358 D44 -2.92998 -0.00008 0.00000 0.00010 0.00000 -2.92998 D45 0.02967 0.00017 0.00000 0.01559 0.01558 0.04524 D46 0.09943 -0.00109 0.00000 -0.02744 -0.02722 0.07221 D47 -1.80057 -0.00070 0.00000 -0.03145 -0.03123 -1.83180 D48 2.45509 -0.00056 0.00000 -0.03404 -0.03336 2.42173 D49 -1.57481 0.00059 0.00000 0.00114 0.00207 -1.57274 D50 2.00017 -0.00021 0.00000 0.04556 0.04647 2.04664 D51 0.02015 0.00060 0.00000 -0.03219 -0.03254 -0.01239 D52 -2.68805 -0.00019 0.00000 0.01223 0.01185 -2.67620 D53 -3.10134 -0.00126 0.00000 -0.05126 -0.05111 3.13074 D54 0.47364 -0.00205 0.00000 -0.00684 -0.00671 0.46693 D55 1.57062 0.00249 0.00000 0.06224 0.06177 1.63240 D56 -0.03186 -0.00168 0.00000 0.06333 0.06333 0.03147 D57 3.09389 -0.00020 0.00000 0.07827 0.07795 -3.11134 D58 -0.00091 0.00068 0.00000 -0.01014 -0.00978 -0.01069 D59 -2.63593 -0.00079 0.00000 -0.00473 -0.00464 -2.64056 D60 2.67875 0.00128 0.00000 -0.05457 -0.05409 2.62467 D61 0.04373 -0.00019 0.00000 -0.04916 -0.04894 -0.00521 D62 1.55688 -0.00144 0.00000 -0.01437 -0.01400 1.54289 D63 -0.01860 -0.00175 0.00000 0.04925 0.04906 0.03046 D64 3.09750 0.00097 0.00000 0.10216 0.10198 -3.08371 D65 -2.05813 0.00000 0.00000 -0.02249 -0.02200 -2.08012 D66 2.64957 -0.00031 0.00000 0.04113 0.04106 2.69063 D67 -0.51752 0.00241 0.00000 0.09405 0.09398 -0.42354 D68 -1.55951 -0.00260 0.00000 -0.03456 -0.03440 -1.59392 D69 0.03126 0.00211 0.00000 -0.06950 -0.06941 -0.03815 D70 -3.09030 -0.00004 0.00000 -0.11082 -0.11133 3.08156 Item Value Threshold Converged? Maximum Force 0.006324 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.214367 0.001800 NO RMS Displacement 0.037762 0.001200 NO Predicted change in Energy=-5.508617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507451 2.442494 0.800844 2 6 0 0.722311 3.092462 0.883132 3 6 0 1.722105 2.601394 1.869322 4 6 0 1.740324 1.085230 2.001804 5 6 0 0.672382 0.402519 1.218774 6 6 0 -0.535852 1.058734 0.992058 7 1 0 2.752700 2.960637 1.595257 8 1 0 0.829940 4.139479 0.558134 9 1 0 -1.405320 2.976906 0.457801 10 1 0 2.734597 0.703347 1.665929 11 1 0 1.618646 0.779786 3.077254 12 1 0 0.727235 -0.698226 1.176629 13 1 0 -1.459101 0.490246 0.810175 14 1 0 1.450762 3.063239 2.859041 15 6 0 2.839285 2.616922 -0.909938 16 6 0 1.419756 2.175131 -0.951709 17 6 0 1.416769 0.777441 -0.777498 18 6 0 2.838948 0.355352 -0.643130 19 8 0 3.665229 1.496098 -0.697035 20 1 0 0.674400 2.744485 -1.509110 21 1 0 0.661222 0.084362 -1.176835 22 8 0 3.403183 -0.720263 -0.527403 23 8 0 3.405915 3.693071 -1.015074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393393 0.000000 3 C 2.477461 1.487718 0.000000 4 C 2.887380 2.513316 1.522050 0.000000 5 C 2.393359 2.711262 2.521940 1.489876 0.000000 6 C 1.397198 2.393928 2.871893 2.490235 1.393502 7 H 3.395313 2.155685 1.125297 2.169639 3.318649 8 H 2.174231 1.101568 2.209271 3.498774 3.798176 9 H 1.099746 2.172803 3.451693 3.982142 3.394611 10 H 3.779402 3.220238 2.160808 1.116792 2.131473 11 H 3.530854 3.311503 2.188163 1.124586 2.119362 12 H 3.395555 3.802037 3.515265 2.210878 1.102917 13 H 2.171865 3.396382 3.962173 3.465589 2.172066 14 H 2.907937 2.106113 1.125376 2.175137 3.221146 15 C 3.762691 2.814750 2.995434 3.468723 3.759052 16 C 2.618597 2.166695 2.869030 3.164472 2.900296 17 C 2.994359 2.932454 3.228884 2.814949 2.163280 18 C 4.199954 3.781719 3.550276 2.955566 2.857083 19 O 4.533273 3.702171 3.403469 3.340329 3.717980 20 H 2.612251 2.417892 3.540051 4.026889 3.595297 21 H 3.292081 3.646349 4.091454 3.502848 2.416670 22 O 5.201954 4.869656 4.427609 3.524456 3.430313 23 O 4.491763 3.341504 3.513790 4.321641 4.825973 6 7 8 9 10 6 C 0.000000 7 H 3.846513 0.000000 8 H 3.397745 2.482398 0.000000 9 H 2.172737 4.310823 2.521513 0.000000 10 H 3.358011 2.258468 4.081903 4.875197 0.000000 11 H 3.011266 2.870279 4.272653 4.564344 1.800841 12 H 2.171719 4.202980 4.878164 4.309420 2.496663 13 H 1.099385 4.945549 4.315106 2.512078 4.285421 14 H 3.383830 1.817338 2.614935 3.732373 2.939530 15 C 4.175775 2.530146 2.917342 4.474033 3.210580 16 C 2.974722 2.980066 2.546797 3.257393 3.278259 17 C 2.650129 3.490132 3.664912 3.785207 2.777137 18 C 3.815477 3.435888 4.449580 5.108659 2.337465 19 O 4.549001 2.869178 4.074528 5.407116 2.660475 20 H 3.249970 3.742078 2.498739 2.871931 4.300177 21 H 2.662045 4.509072 4.413905 3.912727 3.572580 22 O 4.581439 4.298585 5.605092 6.145028 2.698958 23 O 5.148383 2.788724 3.051215 5.082345 4.071474 11 12 13 14 15 11 H 0.000000 12 H 2.567394 0.000000 13 H 3.833538 2.515317 0.000000 14 H 2.299991 4.183614 4.391520 0.000000 15 C 4.556614 4.450251 5.094867 4.041336 0.000000 16 C 4.268382 3.642196 3.772385 3.912993 1.487276 17 C 3.860035 2.543946 3.297547 4.295398 2.329117 18 C 3.938342 2.980081 4.539110 4.639495 2.277254 19 O 4.352799 4.117947 5.435272 4.472747 1.408460 20 H 5.078029 4.366721 3.874597 4.448042 2.249891 21 H 4.415603 2.481048 2.934062 5.077930 3.350978 22 O 4.292816 3.172524 5.186160 5.440113 3.406042 23 O 5.331858 5.591278 6.103934 4.384983 1.220746 16 17 18 19 20 16 C 0.000000 17 C 1.408508 0.000000 18 C 2.328287 1.489566 0.000000 19 O 2.359682 2.361888 1.409591 0.000000 20 H 1.091062 2.226125 3.338135 3.341108 0.000000 21 H 2.235479 1.100309 2.258488 3.353694 2.680827 22 O 3.535155 2.500301 1.220123 2.238236 4.518239 23 O 2.500598 3.537520 3.405902 2.234969 2.933439 21 22 23 21 H 0.000000 22 O 2.930449 0.000000 23 O 4.536771 4.440197 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 -2.309171 0.643136 -0.688863 2 6 0 -1.398625 1.324873 0.115926 3 6 0 -1.052827 0.749875 1.443746 4 6 0 -0.951642 -0.768767 1.432602 5 6 0 -1.342351 -1.385745 0.133980 6 6 0 -2.292591 -0.753772 -0.665708 7 1 0 -0.083507 1.181914 1.817985 8 1 0 -1.241258 2.408602 -0.003319 9 1 0 -2.925090 1.181728 -1.423712 10 1 0 0.098465 -1.064441 1.671508 11 1 0 -1.606944 -1.215584 2.229864 12 1 0 -1.158891 -2.468721 0.034322 13 1 0 -2.902349 -1.329801 -1.376365 14 1 0 -1.866009 1.068492 2.153456 15 6 0 1.389297 1.169495 -0.239278 16 6 0 0.277061 0.681290 -1.097519 17 6 0 0.325504 -0.726214 -1.075590 18 6 0 1.479637 -1.105824 -0.213802 19 8 0 2.077466 0.063931 0.297296 20 1 0 -0.098822 1.288294 -1.922549 21 1 0 -0.013245 -1.390895 -1.884372 22 8 0 1.998282 -2.164305 0.101359 23 8 0 1.805740 2.271665 0.080122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219167 0.8747188 0.6714805 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 470.2418049349 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.003237 -0.003569 -0.008333 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495165042885E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.004512976 -0.002086453 0.001218288 2 6 0.000479434 0.000490188 -0.002031261 3 6 0.001976297 -0.001501270 -0.000543303 4 6 -0.001481720 -0.000727216 -0.001499326 5 6 0.000554138 -0.000716025 -0.000318995 6 6 -0.002601461 0.002064702 -0.001407791 7 1 -0.001275416 0.000930261 0.000623357 8 1 -0.000039371 0.000449350 0.000329489 9 1 0.000169419 -0.000423485 -0.000666318 10 1 0.005780799 -0.002488102 0.001759022 11 1 -0.000006418 0.001982685 0.000411370 12 1 0.000080792 0.000502368 0.000874954 13 1 -0.000033165 0.000066320 -0.000545983 14 1 0.001734807 -0.000043437 0.000565637 15 6 -0.000201872 0.002109711 0.000984697 16 6 0.000370826 0.002618182 0.000509804 17 6 -0.004437493 -0.004842208 0.000047395 18 6 -0.002194723 -0.000983956 -0.001876568 19 8 0.000517976 -0.001160493 -0.000247027 20 1 -0.000343944 0.001271533 -0.000942678 21 1 0.004165326 0.002687418 0.001547068 22 8 0.001017460 0.000256782 0.001048854 23 8 0.000281287 -0.000456853 0.000159315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005780799 RMS 0.001746255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114467 RMS 0.001094685 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04322 0.00071 0.00248 0.00856 0.01127 Eigenvalues --- 0.01217 0.01786 0.01867 0.02180 0.02387 Eigenvalues --- 0.02683 0.02998 0.03343 0.03508 0.03641 Eigenvalues --- 0.04285 0.04629 0.05514 0.06380 0.07165 Eigenvalues --- 0.07606 0.07886 0.08324 0.08946 0.09682 Eigenvalues --- 0.09948 0.10177 0.10993 0.11335 0.11498 Eigenvalues --- 0.11709 0.13404 0.17701 0.17920 0.18227 Eigenvalues --- 0.19383 0.20326 0.21385 0.22968 0.25697 Eigenvalues --- 0.27450 0.31416 0.31769 0.33991 0.34514 Eigenvalues --- 0.35478 0.35633 0.36552 0.36686 0.37369 Eigenvalues --- 0.37583 0.43887 0.44308 0.47165 0.51287 Eigenvalues --- 0.56521 0.58105 0.64133 0.77138 0.83426 Eigenvalues --- 1.18360 1.21428 2.47290 Eigenvectors required to have negative eigenvalues: D60 D65 D50 D59 D52 1 0.26116 0.22799 -0.22776 -0.21252 -0.21055 A46 D66 D43 D9 R20 1 -0.20711 0.18864 -0.18384 -0.17594 -0.16527 RFO step: Lambda0=2.195290729D-04 Lambda=-2.16470774D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05429193 RMS(Int)= 0.00267072 Iteration 2 RMS(Cart)= 0.00284231 RMS(Int)= 0.00072559 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00072557 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00393 0.00000 -0.00306 -0.00297 2.63016 R2 2.64032 -0.00171 0.00000 -0.00774 -0.00728 2.63304 R3 2.07822 -0.00014 0.00000 0.00001 0.00001 2.07823 R4 2.81138 0.00374 0.00000 -0.00494 -0.00515 2.80623 R5 2.08166 0.00033 0.00000 0.00161 0.00161 2.08327 R6 2.87626 0.00007 0.00000 -0.00102 -0.00083 2.87543 R7 2.12650 -0.00069 0.00000 0.01562 0.01608 2.14258 R8 2.12665 0.00006 0.00000 -0.00052 -0.00052 2.12614 R9 2.81546 0.00182 0.00000 -0.01462 -0.01477 2.80069 R10 2.11043 0.00406 0.00000 0.04435 0.04411 2.15455 R11 2.12516 -0.00014 0.00000 -0.00176 -0.00176 2.12340 R12 2.63334 0.00305 0.00000 -0.00015 0.00020 2.63354 R13 2.08421 -0.00053 0.00000 -0.00206 -0.00206 2.08215 R14 2.07754 0.00008 0.00000 0.00038 0.00038 2.07791 R15 4.78128 -0.00147 0.00000 -0.13656 -0.13563 4.64565 R16 4.41717 0.00000 0.00000 0.01851 0.01768 4.43485 R17 2.81054 -0.00014 0.00000 -0.00452 -0.00454 2.80601 R18 2.66160 0.00107 0.00000 0.00595 0.00556 2.66716 R19 2.30687 -0.00029 0.00000 0.00105 0.00105 2.30793 R20 2.66169 0.00361 0.00000 -0.00097 -0.00125 2.66044 R21 2.06181 0.00138 0.00000 0.00326 0.00326 2.06507 R22 2.81487 0.00057 0.00000 0.00891 0.00877 2.82364 R23 2.07928 -0.00511 0.00000 -0.04158 -0.04158 2.03770 R24 2.66374 0.00045 0.00000 -0.00940 -0.00969 2.65405 R25 2.30570 0.00034 0.00000 0.00244 0.00244 2.30813 A1 2.06217 -0.00079 0.00000 0.00361 0.00266 2.06482 A2 2.10866 0.00057 0.00000 -0.00483 -0.00439 2.10427 A3 2.10291 0.00017 0.00000 -0.00094 -0.00055 2.10236 A4 2.06950 0.00129 0.00000 0.02940 0.02766 2.09716 A5 2.10851 -0.00057 0.00000 -0.00921 -0.00875 2.09976 A6 2.03046 -0.00062 0.00000 -0.00461 -0.00426 2.02620 A7 1.97637 -0.00084 0.00000 0.01728 0.01558 1.99195 A8 1.92693 0.00082 0.00000 0.00128 0.00148 1.92841 A9 1.86031 0.00100 0.00000 0.05596 0.05591 1.91621 A10 1.90524 0.00047 0.00000 -0.02995 -0.02901 1.87623 A11 1.91255 -0.00047 0.00000 0.01158 0.00905 1.92160 A12 1.87968 -0.00102 0.00000 -0.05826 -0.05826 1.82142 A13 1.98464 -0.00034 0.00000 -0.00795 -0.00827 1.97638 A14 1.90192 0.00016 0.00000 0.01099 0.01142 1.91334 A15 1.93104 -0.00163 0.00000 -0.01397 -0.01332 1.91772 A16 1.90012 0.00072 0.00000 0.01626 0.01633 1.91645 A17 1.87611 0.00101 0.00000 0.03025 0.02953 1.90563 A18 1.86613 0.00014 0.00000 -0.03731 -0.03762 1.82851 A19 2.08429 0.00174 0.00000 0.03053 0.02935 2.11363 A20 2.02836 -0.00112 0.00000 -0.02803 -0.02741 2.00096 A21 2.10237 -0.00056 0.00000 -0.00679 -0.00622 2.09615 A22 2.06125 -0.00021 0.00000 0.00404 0.00336 2.06461 A23 2.10198 0.00000 0.00000 -0.00512 -0.00480 2.09718 A24 2.10778 0.00025 0.00000 -0.00100 -0.00074 2.10704 A25 1.80197 -0.00109 0.00000 0.07350 0.07241 1.87438 A26 1.60630 -0.00114 0.00000 -0.02642 -0.02678 1.57952 A27 1.54930 0.00070 0.00000 -0.00072 -0.00027 1.54902 A28 1.55220 0.00053 0.00000 0.01544 0.01588 1.56808 A29 1.90452 -0.00005 0.00000 -0.01070 -0.01094 1.89358 A30 2.34966 0.00000 0.00000 0.02622 0.02610 2.37576 A31 2.02901 0.00006 0.00000 -0.01554 -0.01524 2.01376 A32 1.86849 -0.00025 0.00000 0.00942 0.00901 1.87750 A33 2.10757 -0.00065 0.00000 -0.00863 -0.00885 2.09872 A34 2.18899 0.00086 0.00000 0.01620 0.01621 2.20521 A35 1.86536 -0.00026 0.00000 -0.00369 -0.00438 1.86097 A36 2.19152 0.00078 0.00000 0.01637 0.01576 2.20728 A37 2.10581 -0.00078 0.00000 -0.03663 -0.03660 2.06921 A38 1.57510 0.00037 0.00000 -0.01055 -0.00980 1.56529 A39 1.51423 -0.00017 0.00000 0.10327 0.10165 1.61588 A40 1.62902 -0.00071 0.00000 -0.10292 -0.10111 1.52791 A41 1.90382 -0.00019 0.00000 -0.00418 -0.00405 1.89976 A42 2.34602 0.00093 0.00000 0.01925 0.01662 2.36265 A43 2.03306 -0.00072 0.00000 -0.01408 -0.01245 2.02061 A44 1.88182 0.00074 0.00000 0.01188 0.01019 1.89201 A45 2.92815 -0.00178 0.00000 -0.10114 -0.10212 2.82603 A46 4.33101 0.00336 0.00000 0.01376 0.01337 4.34438 D1 -0.62121 0.00029 0.00000 0.06201 0.06197 -0.55925 D2 2.94072 0.00016 0.00000 0.02122 0.02114 2.96186 D3 2.66690 0.00071 0.00000 0.07873 0.07866 2.74556 D4 -0.05436 0.00058 0.00000 0.03794 0.03783 -0.01652 D5 -0.02937 0.00048 0.00000 0.02588 0.02579 -0.00359 D6 -3.00517 0.00017 0.00000 0.04005 0.03992 -2.96525 D7 2.96621 0.00009 0.00000 0.00888 0.00877 2.97498 D8 -0.00959 -0.00021 0.00000 0.02304 0.02291 0.01332 D9 0.65965 -0.00039 0.00000 -0.10168 -0.10203 0.55762 D10 2.80192 0.00022 0.00000 -0.12736 -0.12765 2.67427 D11 -1.44455 0.00001 0.00000 -0.16418 -0.16469 -1.60924 D12 -2.88374 -0.00029 0.00000 -0.06428 -0.06436 -2.94810 D13 -0.74148 0.00033 0.00000 -0.08996 -0.08997 -0.83145 D14 1.29524 0.00012 0.00000 -0.12677 -0.12701 1.16822 D15 -0.09500 0.00003 0.00000 0.06062 0.06053 -0.03447 D16 2.02793 0.00084 0.00000 0.08413 0.08429 2.11223 D17 -2.20828 0.00016 0.00000 0.03724 0.03788 -2.17040 D18 -2.24924 -0.00079 0.00000 0.06915 0.06947 -2.17976 D19 -0.12631 0.00003 0.00000 0.09266 0.09324 -0.03307 D20 1.92067 -0.00066 0.00000 0.04577 0.04683 1.96750 D21 1.97930 0.00044 0.00000 0.15040 0.15020 2.12950 D22 -2.18096 0.00125 0.00000 0.17390 0.17397 -2.00699 D23 -0.13398 0.00056 0.00000 0.12701 0.12756 -0.00642 D24 -0.74861 0.00142 0.00000 0.04057 0.04230 -0.70631 D25 1.43469 0.00124 0.00000 0.04244 0.04292 1.47761 D26 -2.77326 0.00036 0.00000 0.00624 0.00824 -2.76502 D27 -0.52232 0.00060 0.00000 0.01476 0.01501 -0.50731 D28 3.00542 0.00059 0.00000 0.02830 0.02845 3.03387 D29 -2.64625 0.00011 0.00000 -0.00582 -0.00604 -2.65229 D30 0.88149 0.00009 0.00000 0.00772 0.00741 0.88890 D31 1.62140 -0.00096 0.00000 0.01367 0.01392 1.63532 D32 -1.13404 -0.00097 0.00000 0.02721 0.02737 -1.10668 D33 -1.30586 0.00076 0.00000 -0.01756 -0.01644 -1.32230 D34 0.60067 0.00051 0.00000 -0.04998 -0.04937 0.55130 D35 2.67855 -0.00005 0.00000 -0.05012 -0.05118 2.62737 D36 0.64600 0.00046 0.00000 -0.01421 -0.01444 0.63156 D37 2.55252 0.00022 0.00000 -0.04663 -0.04737 2.50516 D38 -1.65278 -0.00034 0.00000 -0.04677 -0.04918 -1.70196 D39 2.28806 0.00050 0.00000 0.06328 0.06470 2.35276 D40 -2.08860 0.00025 0.00000 0.03086 0.03177 -2.05683 D41 -0.01072 -0.00031 0.00000 0.03072 0.02996 0.01924 D42 0.61439 -0.00074 0.00000 -0.06130 -0.06150 0.55288 D43 -2.69358 -0.00045 0.00000 -0.07592 -0.07612 -2.76970 D44 -2.92998 -0.00082 0.00000 -0.07967 -0.07978 -3.00976 D45 0.04524 -0.00053 0.00000 -0.09429 -0.09440 -0.04915 D46 0.07221 0.00117 0.00000 -0.07019 -0.06953 0.00268 D47 -1.83180 0.00119 0.00000 -0.05974 -0.05899 -1.89080 D48 2.42173 0.00118 0.00000 -0.04370 -0.04329 2.37845 D49 -1.57274 -0.00004 0.00000 0.06046 0.06005 -1.51269 D50 2.04664 -0.00027 0.00000 0.02342 0.02313 2.06978 D51 -0.01239 0.00030 0.00000 0.05021 0.05046 0.03807 D52 -2.67620 0.00007 0.00000 0.01317 0.01354 -2.66265 D53 3.13074 0.00034 0.00000 0.06368 0.06381 -3.08864 D54 0.46693 0.00011 0.00000 0.02664 0.02689 0.49383 D55 1.63240 -0.00105 0.00000 -0.10056 -0.10105 1.53135 D56 0.03147 -0.00008 0.00000 -0.07247 -0.07284 -0.04137 D57 -3.11134 -0.00011 0.00000 -0.08312 -0.08304 3.08880 D58 -0.01069 -0.00037 0.00000 -0.00821 -0.00883 -0.01952 D59 -2.64056 0.00043 0.00000 0.05087 0.05101 -2.58955 D60 2.62467 -0.00068 0.00000 0.02222 0.02201 2.64668 D61 -0.00521 0.00012 0.00000 0.08129 0.08185 0.07665 D62 1.54289 0.00027 0.00000 0.06951 0.06833 1.61122 D63 0.03046 0.00032 0.00000 -0.03620 -0.03580 -0.00534 D64 -3.08371 -0.00027 0.00000 -0.08355 -0.08411 3.11536 D65 -2.08012 0.00007 0.00000 0.03201 0.03160 -2.04853 D66 2.69063 0.00011 0.00000 -0.07369 -0.07253 2.61810 D67 -0.42354 -0.00048 0.00000 -0.12105 -0.12085 -0.54439 D68 -1.59392 -0.00050 0.00000 0.04237 0.04287 -1.55104 D69 -0.03815 -0.00015 0.00000 0.06727 0.06748 0.02933 D70 3.08156 0.00035 0.00000 0.10562 0.10567 -3.09596 Item Value Threshold Converged? Maximum Force 0.005114 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.308608 0.001800 NO RMS Displacement 0.054151 0.001200 NO Predicted change in Energy=-1.407756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523534 2.439924 0.785551 2 6 0 0.696734 3.096583 0.915586 3 6 0 1.727758 2.576993 1.849510 4 6 0 1.720165 1.063353 2.004885 5 6 0 0.648441 0.400796 1.224549 6 6 0 -0.549572 1.056122 0.946242 7 1 0 2.764545 2.879065 1.504049 8 1 0 0.790637 4.157548 0.631216 9 1 0 -1.409491 2.974654 0.413265 10 1 0 2.735391 0.642182 1.701832 11 1 0 1.609375 0.791179 3.089437 12 1 0 0.686641 -0.700323 1.234339 13 1 0 -1.454658 0.487054 0.689210 14 1 0 1.614071 3.069429 2.854715 15 6 0 2.822677 2.640548 -0.942036 16 6 0 1.409932 2.183382 -0.944057 17 6 0 1.413331 0.791355 -0.733638 18 6 0 2.845444 0.378508 -0.627530 19 8 0 3.657584 1.513962 -0.781458 20 1 0 0.646795 2.756038 -1.476850 21 1 0 0.700036 0.082566 -1.122959 22 8 0 3.434535 -0.672675 -0.427948 23 8 0 3.401148 3.712606 -1.029485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391821 0.000000 3 C 2.493815 1.484991 0.000000 4 C 2.901018 2.523491 1.521612 0.000000 5 C 2.392548 2.713864 2.508253 1.482059 0.000000 6 C 1.393344 2.391171 2.883604 2.504492 1.393607 7 H 3.394193 2.160890 1.133806 2.153688 3.270754 8 H 2.168202 1.102420 2.204674 3.510702 3.805975 9 H 1.099751 2.168727 3.473221 3.997633 3.393819 10 H 3.833020 3.286091 2.186464 1.140137 2.154398 11 H 3.546202 3.297488 2.177284 1.123657 2.133917 12 H 3.395156 3.810276 3.493302 2.184598 1.101825 13 H 2.165634 3.389598 3.980190 3.484627 2.171878 14 H 3.040900 2.145336 1.125103 2.181239 3.272840 15 C 3.771199 2.859783 2.999269 3.519577 3.799722 16 C 2.606846 2.191086 2.839007 3.169696 2.908665 17 C 2.962627 2.923615 3.155950 2.769050 2.138244 18 C 4.194788 3.792900 3.495466 2.943616 2.873589 19 O 4.560118 3.761819 3.431655 3.423500 3.783933 20 H 2.566721 2.417067 3.502172 4.017435 3.583953 21 H 3.270576 3.638678 4.014218 3.433077 2.369541 22 O 5.179495 4.848499 4.319751 3.445510 3.412537 23 O 4.507461 3.387719 3.518304 4.364819 4.860674 6 7 8 9 10 6 C 0.000000 7 H 3.823302 0.000000 8 H 3.393264 2.508519 0.000000 9 H 2.168938 4.315266 2.507450 0.000000 10 H 3.396063 2.245799 4.157654 4.927563 0.000000 11 H 3.053609 2.864810 4.248013 4.587266 1.793198 12 H 2.167100 4.147583 4.896272 4.309686 2.493641 13 H 1.099584 4.918064 4.303166 2.503265 4.313465 14 H 3.518099 1.784412 2.608830 3.887362 2.911705 15 C 4.177088 2.458374 2.984225 4.456425 3.315287 16 C 2.946795 2.883084 2.600451 3.227628 3.336596 17 C 2.597130 3.345378 3.685353 3.748401 2.775177 18 C 3.802900 3.286786 4.481943 5.091925 2.346820 19 O 4.571075 2.807947 4.147720 5.407054 2.788758 20 H 3.192551 3.658655 2.535521 2.801543 4.351395 21 H 2.605940 4.357037 4.437434 3.895416 3.526370 22 O 4.555244 4.098336 5.607413 6.121702 2.598772 23 O 5.154473 2.742052 3.125807 5.076254 4.163031 11 12 13 14 15 11 H 0.000000 12 H 2.552921 0.000000 13 H 3.904085 2.508425 0.000000 14 H 2.290314 4.206754 4.557979 0.000000 15 C 4.598374 4.523349 5.059062 4.007492 0.000000 16 C 4.271660 3.685691 3.708229 3.906075 1.484876 17 C 3.828098 2.574124 3.215970 4.255137 2.334353 18 C 3.938782 3.048091 4.498496 4.569832 2.283913 19 O 4.438626 4.218175 5.417788 4.451649 1.411400 20 H 5.063418 4.393013 3.775740 4.449303 2.243619 21 H 4.367300 2.483938 2.844341 5.057539 3.328906 22 O 4.224462 3.211679 5.147546 5.300313 3.408241 23 O 5.358237 5.653971 6.077578 4.323694 1.221304 16 17 18 19 20 16 C 0.000000 17 C 1.407845 0.000000 18 C 2.327757 1.494204 0.000000 19 O 2.350852 2.358202 1.404465 0.000000 20 H 1.092786 2.236050 3.347842 3.330341 0.000000 21 H 2.224722 1.078306 2.221667 3.303424 2.697319 22 O 3.538707 2.514378 1.221412 2.226231 4.541780 23 O 2.512124 3.545793 3.403907 2.227400 2.949851 21 22 23 21 H 0.000000 22 O 2.920773 0.000000 23 O 4.525697 4.426472 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 -2.294816 0.733371 -0.658490 2 6 0 -1.387959 1.356906 0.193554 3 6 0 -0.990338 0.704144 1.466739 4 6 0 -0.973242 -0.816216 1.407455 5 6 0 -1.404079 -1.355149 0.095803 6 6 0 -2.305267 -0.659067 -0.707609 7 1 0 0.044398 1.044740 1.781116 8 1 0 -1.230933 2.446655 0.137694 9 1 0 -2.874965 1.321153 -1.384708 10 1 0 0.071802 -1.197477 1.657322 11 1 0 -1.632261 -1.237446 2.214217 12 1 0 -1.299241 -2.446936 -0.009212 13 1 0 -2.885403 -1.180167 -1.482840 14 1 0 -1.663177 1.051086 2.299070 15 6 0 1.430340 1.152197 -0.246498 16 6 0 0.278786 0.709474 -1.072800 17 6 0 0.266770 -0.698301 -1.065621 18 6 0 1.440080 -1.131694 -0.248210 19 8 0 2.123902 0.008575 0.204223 20 1 0 -0.114393 1.356541 -1.860769 21 1 0 -0.071175 -1.340430 -1.863247 22 8 0 1.901044 -2.204479 0.110249 23 8 0 1.886765 2.221941 0.126205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252074 0.8736717 0.6707709 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 470.3330888973 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.013733 -0.004393 0.014822 Ang= -2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482792564647E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.002217043 0.003790144 0.000932724 2 6 0.000372462 0.000857905 0.001000013 3 6 0.013792517 -0.000764602 -0.000292433 4 6 0.009248712 0.001079872 0.001317710 5 6 -0.001331859 -0.004035900 0.000857441 6 6 -0.001721213 -0.002445760 0.001633437 7 1 -0.004535283 0.001687504 -0.000857396 8 1 0.000584701 -0.000277799 -0.000297387 9 1 -0.000212542 -0.000022176 0.000007730 10 1 -0.007333586 0.003031916 0.002685344 11 1 -0.002561741 0.000398823 0.000640750 12 1 -0.000295063 -0.001410138 -0.002191025 13 1 -0.000260741 -0.000443354 0.001067381 14 1 -0.004311499 -0.000442804 -0.000744651 15 6 0.002917583 -0.001119502 0.001063343 16 6 -0.002164558 0.006116049 0.000244154 17 6 0.010114431 -0.000078088 -0.002485997 18 6 -0.000375478 -0.000341881 0.002461141 19 8 0.003699836 0.002188853 0.001200010 20 1 0.000322502 -0.000542605 -0.000855238 21 1 -0.008509384 -0.006300447 -0.004924508 22 8 -0.002252299 0.000283197 -0.001576192 23 8 -0.002970455 -0.001209210 -0.000886350 ------------------------------------------------------------------- Cartesian Forces: Max 0.013792517 RMS 0.003416470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011548309 RMS 0.002348010 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04390 -0.00161 0.00707 0.00796 0.01127 Eigenvalues --- 0.01217 0.01807 0.01882 0.02285 0.02371 Eigenvalues --- 0.02698 0.02961 0.03390 0.03504 0.03779 Eigenvalues --- 0.04282 0.04663 0.05385 0.06377 0.07173 Eigenvalues --- 0.07511 0.08013 0.08313 0.08992 0.09684 Eigenvalues --- 0.10010 0.10284 0.10973 0.11304 0.11490 Eigenvalues --- 0.11794 0.13441 0.17672 0.17948 0.18276 Eigenvalues --- 0.19367 0.20266 0.21485 0.22928 0.25949 Eigenvalues --- 0.27668 0.31417 0.31827 0.34006 0.34546 Eigenvalues --- 0.35481 0.35737 0.36555 0.36698 0.37375 Eigenvalues --- 0.37579 0.43912 0.44451 0.47155 0.51177 Eigenvalues --- 0.56460 0.58418 0.64286 0.77219 0.83332 Eigenvalues --- 1.18359 1.21436 2.44970 Eigenvectors required to have negative eigenvalues: D60 D65 D50 A46 D59 1 0.26534 0.22926 -0.21610 -0.21285 -0.20885 D52 D9 D43 D11 A25 1 -0.20855 -0.18990 -0.18802 -0.17510 0.17445 RFO step: Lambda0=9.615872939D-05 Lambda=-4.27402357D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.07219573 RMS(Int)= 0.00398043 Iteration 2 RMS(Cart)= 0.00610584 RMS(Int)= 0.00112260 Iteration 3 RMS(Cart)= 0.00005370 RMS(Int)= 0.00112206 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00112206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63016 0.00223 0.00000 0.00682 0.00713 2.63729 R2 2.63304 0.00345 0.00000 0.00793 0.00800 2.64103 R3 2.07823 0.00016 0.00000 -0.00062 -0.00062 2.07761 R4 2.80623 0.00018 0.00000 0.01711 0.01760 2.82383 R5 2.08327 -0.00014 0.00000 0.00138 0.00138 2.08465 R6 2.87543 0.00069 0.00000 0.00263 0.00401 2.87944 R7 2.14258 -0.00394 0.00000 -0.02325 -0.02251 2.12007 R8 2.12614 -0.00042 0.00000 -0.00096 -0.00096 2.12517 R9 2.80069 0.00417 0.00000 0.02976 0.02920 2.82989 R10 2.15455 -0.00650 0.00000 -0.04342 -0.04262 2.11192 R11 2.12340 0.00077 0.00000 0.00447 0.00447 2.12788 R12 2.63354 0.00111 0.00000 0.00744 0.00720 2.64074 R13 2.08215 0.00138 0.00000 0.00180 0.00180 2.08395 R14 2.07791 0.00019 0.00000 -0.00085 -0.00085 2.07706 R15 4.64565 0.00164 0.00000 -0.00874 -0.00937 4.63628 R16 4.43485 0.00459 0.00000 0.09767 0.09797 4.53282 R17 2.80601 0.00051 0.00000 0.00240 0.00176 2.80777 R18 2.66716 0.00008 0.00000 -0.00329 -0.00402 2.66314 R19 2.30793 -0.00240 0.00000 -0.00149 -0.00149 2.30644 R20 2.66044 0.00397 0.00000 0.02114 0.02054 2.68098 R21 2.06507 -0.00009 0.00000 0.00322 0.00322 2.06829 R22 2.82364 -0.00085 0.00000 -0.01082 -0.01051 2.81313 R23 2.03770 0.01155 0.00000 0.05123 0.05123 2.08893 R24 2.65405 0.00357 0.00000 0.01270 0.01218 2.66624 R25 2.30813 -0.00159 0.00000 -0.00247 -0.00247 2.30566 A1 2.06482 0.00023 0.00000 0.00055 0.00033 2.06516 A2 2.10427 0.00009 0.00000 -0.00067 -0.00063 2.10364 A3 2.10236 -0.00031 0.00000 -0.00384 -0.00389 2.09848 A4 2.09716 -0.00030 0.00000 0.01415 0.01355 2.11072 A5 2.09976 0.00008 0.00000 -0.00925 -0.00928 2.09048 A6 2.02620 -0.00021 0.00000 -0.01565 -0.01552 2.01068 A7 1.99195 -0.00018 0.00000 -0.02561 -0.02781 1.96414 A8 1.92841 0.00047 0.00000 0.01586 0.01694 1.94536 A9 1.91621 -0.00301 0.00000 -0.02723 -0.02730 1.88892 A10 1.87623 0.00146 0.00000 0.02740 0.02819 1.90442 A11 1.92160 0.00078 0.00000 -0.00071 -0.00076 1.92084 A12 1.82142 0.00066 0.00000 0.01524 0.01436 1.83579 A13 1.97638 0.00132 0.00000 0.01726 0.01478 1.99115 A14 1.91334 -0.00052 0.00000 -0.00741 -0.00736 1.90598 A15 1.91772 0.00285 0.00000 -0.01410 -0.01464 1.90308 A16 1.91645 0.00044 0.00000 -0.00911 -0.00776 1.90869 A17 1.90563 -0.00547 0.00000 -0.03290 -0.03047 1.87517 A18 1.82851 0.00136 0.00000 0.04837 0.04779 1.87630 A19 2.11363 -0.00201 0.00000 -0.03731 -0.03918 2.07445 A20 2.00096 0.00224 0.00000 0.01636 0.01661 2.01757 A21 2.09615 -0.00044 0.00000 -0.00165 -0.00197 2.09418 A22 2.06461 -0.00010 0.00000 -0.00910 -0.00976 2.05484 A23 2.09718 0.00047 0.00000 0.00738 0.00790 2.10508 A24 2.10704 -0.00038 0.00000 0.00118 0.00137 2.10841 A25 1.87438 0.00741 0.00000 -0.00331 -0.00268 1.87170 A26 1.57952 0.00584 0.00000 0.03438 0.03525 1.61477 A27 1.54902 -0.00308 0.00000 -0.12071 -0.12340 1.42562 A28 1.56808 -0.00212 0.00000 0.08654 0.09100 1.65907 A29 1.89358 0.00098 0.00000 0.01414 0.01453 1.90811 A30 2.37576 -0.00211 0.00000 -0.03693 -0.03918 2.33657 A31 2.01376 0.00114 0.00000 0.02327 0.02445 2.03822 A32 1.87750 -0.00071 0.00000 -0.01204 -0.01290 1.86460 A33 2.09872 0.00013 0.00000 -0.00395 -0.00387 2.09485 A34 2.20521 0.00012 0.00000 0.00394 0.00475 2.20996 A35 1.86097 0.00007 0.00000 0.00275 0.00281 1.86378 A36 2.20728 -0.00079 0.00000 -0.03752 -0.03690 2.17038 A37 2.06921 0.00141 0.00000 0.02208 0.02177 2.09098 A38 1.56529 0.00513 0.00000 0.04155 0.04032 1.60561 A39 1.61588 -0.00207 0.00000 0.08072 0.07925 1.69512 A40 1.52791 -0.00101 0.00000 -0.09358 -0.09211 1.43580 A41 1.89976 0.00016 0.00000 0.00605 0.00531 1.90507 A42 2.36265 -0.00116 0.00000 -0.01376 -0.01373 2.34892 A43 2.02061 0.00105 0.00000 0.00786 0.00854 2.02915 A44 1.89201 -0.00055 0.00000 -0.00982 -0.00986 1.88215 A45 2.82603 0.00032 0.00000 -0.12138 -0.12393 2.70210 A46 4.34438 -0.00955 0.00000 0.02072 0.01866 4.36304 D1 -0.55925 -0.00094 0.00000 -0.02058 -0.02025 -0.57949 D2 2.96186 0.00042 0.00000 0.01537 0.01586 2.97772 D3 2.74556 -0.00104 0.00000 0.00709 0.00680 2.75235 D4 -0.01652 0.00032 0.00000 0.04303 0.04290 0.02638 D5 -0.00359 -0.00052 0.00000 -0.00176 -0.00249 -0.00607 D6 -2.96525 -0.00035 0.00000 0.00150 0.00043 -2.96482 D7 2.97498 -0.00038 0.00000 -0.02909 -0.02913 2.94585 D8 0.01332 -0.00022 0.00000 -0.02583 -0.02622 -0.01290 D9 0.55762 0.00067 0.00000 -0.04946 -0.04890 0.50873 D10 2.67427 0.00280 0.00000 -0.01995 -0.01945 2.65482 D11 -1.60924 0.00213 0.00000 -0.00821 -0.00856 -1.61780 D12 -2.94810 -0.00057 0.00000 -0.08294 -0.08250 -3.03060 D13 -0.83145 0.00156 0.00000 -0.05343 -0.05305 -0.88450 D14 1.16822 0.00089 0.00000 -0.04170 -0.04216 1.12606 D15 -0.03447 0.00038 0.00000 0.11854 0.11838 0.08391 D16 2.11223 0.00149 0.00000 0.11337 0.11317 2.22540 D17 -2.17040 0.00442 0.00000 0.15943 0.15816 -2.01223 D18 -2.17976 -0.00118 0.00000 0.09504 0.09481 -2.08495 D19 -0.03307 -0.00007 0.00000 0.08987 0.08960 0.05653 D20 1.96750 0.00287 0.00000 0.13593 0.13459 2.10209 D21 2.12950 -0.00312 0.00000 0.06288 0.06272 2.19222 D22 -2.00699 -0.00201 0.00000 0.05772 0.05751 -1.94948 D23 -0.00642 0.00093 0.00000 0.10378 0.10250 0.09608 D24 -0.70631 -0.00320 0.00000 0.07860 0.07749 -0.62882 D25 1.47761 -0.00212 0.00000 0.07550 0.07344 1.55105 D26 -2.76502 -0.00026 0.00000 0.09431 0.09312 -2.67190 D27 -0.50731 -0.00119 0.00000 -0.13323 -0.13357 -0.64089 D28 3.03387 -0.00060 0.00000 -0.07436 -0.07482 2.95905 D29 -2.65229 -0.00178 0.00000 -0.12903 -0.12860 -2.78089 D30 0.88890 -0.00119 0.00000 -0.07016 -0.06984 0.81905 D31 1.63532 -0.00063 0.00000 -0.16366 -0.16447 1.47085 D32 -1.10668 -0.00003 0.00000 -0.10478 -0.10572 -1.21240 D33 -1.32230 -0.00154 0.00000 -0.08468 -0.08528 -1.40758 D34 0.55130 0.00008 0.00000 -0.09069 -0.08937 0.46193 D35 2.62737 -0.00098 0.00000 -0.08725 -0.08718 2.54019 D36 0.63156 0.00034 0.00000 -0.04569 -0.04587 0.58569 D37 2.50516 0.00196 0.00000 -0.05170 -0.04996 2.45520 D38 -1.70196 0.00090 0.00000 -0.04826 -0.04776 -1.74972 D39 2.35276 0.00129 0.00000 -0.13433 -0.13611 2.21665 D40 -2.05683 0.00292 0.00000 -0.14033 -0.14020 -2.19703 D41 0.01924 0.00186 0.00000 -0.13689 -0.13801 -0.11876 D42 0.55288 0.00079 0.00000 0.06966 0.06805 0.62094 D43 -2.76970 0.00071 0.00000 0.06703 0.06583 -2.70387 D44 -3.00976 0.00073 0.00000 0.01102 0.01031 -2.99945 D45 -0.04915 0.00065 0.00000 0.00839 0.00808 -0.04107 D46 0.00268 0.00044 0.00000 -0.09269 -0.09545 -0.09277 D47 -1.89080 -0.00042 0.00000 -0.10591 -0.10734 -1.99814 D48 2.37845 -0.00166 0.00000 -0.12860 -0.12449 2.25395 D49 -1.51269 0.00103 0.00000 0.07597 0.07850 -1.43419 D50 2.06978 0.00195 0.00000 0.09929 0.10066 2.17044 D51 0.03807 -0.00027 0.00000 -0.03979 -0.03992 -0.00185 D52 -2.66265 0.00066 0.00000 -0.01647 -0.01776 -2.68041 D53 -3.08864 -0.00196 0.00000 -0.08412 -0.08184 3.11271 D54 0.49383 -0.00103 0.00000 -0.06080 -0.05968 0.43415 D55 1.53135 0.00373 0.00000 0.01171 0.00999 1.54134 D56 -0.04137 -0.00137 0.00000 0.01612 0.01610 -0.02527 D57 3.08880 -0.00011 0.00000 0.04956 0.04935 3.13815 D58 -0.01952 0.00170 0.00000 0.04585 0.04617 0.02665 D59 -2.58955 -0.00006 0.00000 0.05811 0.05718 -2.53237 D60 2.64668 0.00069 0.00000 0.01773 0.01881 2.66549 D61 0.07665 -0.00107 0.00000 0.02999 0.02982 0.10647 D62 1.61122 -0.00301 0.00000 0.06243 0.06030 1.67152 D63 -0.00534 -0.00258 0.00000 -0.03711 -0.03788 -0.04322 D64 3.11536 0.00085 0.00000 -0.02774 -0.02843 3.08693 D65 -2.04853 -0.00222 0.00000 0.02891 0.02757 -2.02096 D66 2.61810 -0.00179 0.00000 -0.07063 -0.07062 2.54748 D67 -0.54439 0.00164 0.00000 -0.06126 -0.06117 -0.60555 D68 -1.55104 -0.00232 0.00000 -0.05976 -0.05835 -1.60939 D69 0.02933 0.00241 0.00000 0.01208 0.01270 0.04203 D70 -3.09596 -0.00023 0.00000 0.00506 0.00548 -3.09048 Item Value Threshold Converged? Maximum Force 0.011548 0.000450 NO RMS Force 0.002348 0.000300 NO Maximum Displacement 0.310183 0.001800 NO RMS Displacement 0.074125 0.001200 NO Predicted change in Energy=-3.063547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497311 2.453905 0.822676 2 6 0 0.747581 3.076104 0.926553 3 6 0 1.801224 2.538546 1.839690 4 6 0 1.693303 1.030906 2.032398 5 6 0 0.639332 0.381055 1.190146 6 6 0 -0.557923 1.064597 0.961832 7 1 0 2.830741 2.789014 1.470906 8 1 0 0.849602 4.143822 0.668650 9 1 0 -1.372701 3.012871 0.462147 10 1 0 2.683514 0.560671 1.814798 11 1 0 1.445233 0.815087 3.109344 12 1 0 0.656704 -0.721434 1.171902 13 1 0 -1.481693 0.518134 0.724926 14 1 0 1.708028 3.061690 2.830824 15 6 0 2.772840 2.676455 -0.979243 16 6 0 1.374648 2.173868 -0.988516 17 6 0 1.439228 0.775348 -0.758890 18 6 0 2.876716 0.436134 -0.572828 19 8 0 3.653473 1.601104 -0.746511 20 1 0 0.604483 2.707786 -1.553925 21 1 0 0.754727 0.036227 -1.213974 22 8 0 3.487943 -0.585329 -0.305115 23 8 0 3.278292 3.774286 -1.149367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395593 0.000000 3 C 2.514904 1.494307 0.000000 4 C 2.878740 2.510004 1.523733 0.000000 5 C 2.392425 2.710072 2.535086 1.497514 0.000000 6 C 1.397575 2.398280 2.916973 2.493043 1.397418 7 H 3.407115 2.172164 1.121892 2.167944 3.267929 8 H 2.166499 1.103152 2.203141 3.501698 3.804548 9 H 1.099423 2.171467 3.492336 3.974199 3.391860 10 H 3.832269 3.296091 2.165882 1.117581 2.145024 11 H 3.418780 3.219238 2.170037 1.126024 2.126307 12 H 3.396541 3.806541 3.518997 2.210359 1.102778 13 H 2.173884 3.399048 4.012767 3.471745 2.175768 14 H 3.043942 2.132819 1.124594 2.182152 3.319599 15 C 3.740365 2.809528 2.984868 3.597667 3.811425 16 C 2.619747 2.207880 2.883350 3.245586 2.915722 17 C 3.011493 2.934718 3.161096 2.814454 2.143372 18 C 4.171678 3.708207 3.375954 2.922571 2.849034 19 O 4.518697 3.663192 3.316332 3.448148 3.784733 20 H 2.631851 2.511754 3.602424 4.105992 3.597891 21 H 3.400105 3.717898 4.084314 3.522675 2.431464 22 O 5.137228 4.736315 4.147747 3.361088 3.359210 23 O 4.459545 3.346849 3.555735 4.490207 4.894022 6 7 8 9 10 6 C 0.000000 7 H 3.836119 0.000000 8 H 3.398339 2.530619 0.000000 9 H 2.170097 4.328583 2.502064 0.000000 10 H 3.389455 2.259524 4.185195 4.929080 0.000000 11 H 2.947321 2.915562 4.170401 4.447321 1.809397 12 H 2.170105 4.139938 4.895017 4.308976 2.482955 13 H 1.099135 4.930564 4.310884 2.510905 4.305644 14 H 3.551908 1.784437 2.565717 3.886375 2.870362 15 C 4.178497 2.453416 2.927039 4.401851 3.505878 16 C 2.961279 2.923588 2.627279 3.218117 3.489141 17 C 2.652011 3.311064 3.705691 3.795311 2.866741 18 C 3.814039 3.116890 4.404249 5.076248 2.398665 19 O 4.576257 2.646687 4.041013 5.358765 2.929782 20 H 3.221846 3.756651 2.657466 2.840225 4.503417 21 H 2.741301 4.369926 4.519471 4.024394 3.628873 22 O 4.549334 3.869412 5.502175 6.096031 2.540561 23 O 5.149381 2.834942 3.056187 4.980810 4.412183 11 12 13 14 15 11 H 0.000000 12 H 2.595450 0.000000 13 H 3.786889 2.511784 0.000000 14 H 2.279004 4.262550 4.591166 0.000000 15 C 4.684418 4.544348 5.065924 3.974775 0.000000 16 C 4.317839 3.683154 3.719681 3.935319 1.485806 17 C 3.868444 2.565280 3.286282 4.264465 2.332655 18 C 3.968771 3.051639 4.548254 4.454686 2.279254 19 O 4.512401 4.249131 5.450493 4.326129 1.409275 20 H 5.102475 4.380915 3.786802 4.535316 2.243438 21 H 4.446854 2.505207 2.998857 5.140292 3.331468 22 O 4.218099 3.196251 5.193833 5.128641 3.406619 23 O 5.500326 5.698466 6.064071 4.337678 1.220516 16 17 18 19 20 16 C 0.000000 17 C 1.418716 0.000000 18 C 2.334250 1.488643 0.000000 19 O 2.362132 2.363240 1.410912 0.000000 20 H 1.094491 2.250154 3.359464 3.342604 0.000000 21 H 2.237106 1.105415 2.252516 3.327174 2.697289 22 O 3.542064 2.500918 1.220104 2.236676 4.551755 23 O 2.492202 3.539528 3.411293 2.241824 2.906948 21 22 23 21 H 0.000000 22 O 2.946664 0.000000 23 O 4.510614 4.445555 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 -2.232348 0.918241 -0.568929 2 6 0 -1.256591 1.387623 0.311557 3 6 0 -0.881764 0.607439 1.529658 4 6 0 -1.070052 -0.893050 1.342992 5 6 0 -1.477884 -1.290142 -0.042121 6 6 0 -2.352242 -0.462201 -0.751197 7 1 0 0.178358 0.809335 1.836287 8 1 0 -1.034707 2.467211 0.358468 9 1 0 -2.764793 1.612809 -1.234368 10 1 0 -0.122410 -1.419156 1.615339 11 1 0 -1.871676 -1.253049 2.047073 12 1 0 -1.447270 -2.371498 -0.256253 13 1 0 -2.987353 -0.868063 -1.551201 14 1 0 -1.510961 0.971278 2.387821 15 6 0 1.487229 1.098142 -0.218633 16 6 0 0.330782 0.746392 -1.082647 17 6 0 0.265104 -0.670183 -1.124566 18 6 0 1.361018 -1.177339 -0.254036 19 8 0 2.097625 -0.083468 0.247490 20 1 0 -0.000473 1.438716 -1.862946 21 1 0 -0.048910 -1.254178 -2.009037 22 8 0 1.727405 -2.284631 0.104183 23 8 0 1.996307 2.152733 0.125369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148411 0.8812247 0.6765714 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 470.2398427344 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999288 -0.024821 0.001396 0.028364 Ang= -4.32 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) = -0.486973836830E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.002591314 -0.002904989 -0.000245752 2 6 0.001555506 0.000651662 -0.000499036 3 6 -0.005703538 -0.003539101 -0.003715243 4 6 -0.004299484 0.000290980 -0.001570373 5 6 0.001742081 0.003603201 0.003746508 6 6 0.001884687 0.002286472 -0.002405891 7 1 0.000197789 0.001850060 -0.003111361 8 1 0.000817753 -0.000867351 -0.001977879 9 1 -0.000376505 0.000470401 0.001148156 10 1 0.003607335 -0.002558207 0.001630447 11 1 0.000425755 -0.000669203 -0.000735599 12 1 0.001205907 0.000591251 -0.001477310 13 1 -0.000175860 0.000210595 0.000537448 14 1 -0.002180857 -0.000545568 0.000390634 15 6 -0.001945930 0.000480174 -0.002581225 16 6 0.002094117 -0.004436151 0.005609486 17 6 -0.008585823 0.001483766 -0.004674060 18 6 -0.000599500 0.001153854 -0.000821513 19 8 -0.000655899 0.000098858 0.002470928 20 1 0.000444208 -0.001458641 0.002950562 21 1 0.004204748 0.004500738 0.005433839 22 8 0.001353182 -0.000497615 -0.001095314 23 8 0.002399014 -0.000195185 0.000992550 ------------------------------------------------------------------- Cartesian Forces: Max 0.008585823 RMS 0.002574575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010933264 RMS 0.002527912 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04581 -0.00271 0.00733 0.00799 0.01123 Eigenvalues --- 0.01213 0.01880 0.01917 0.02335 0.02389 Eigenvalues --- 0.02691 0.02954 0.03395 0.03448 0.03811 Eigenvalues --- 0.04227 0.04673 0.05507 0.06342 0.07146 Eigenvalues --- 0.07415 0.08133 0.08346 0.09005 0.09722 Eigenvalues --- 0.10047 0.10401 0.10944 0.11257 0.11438 Eigenvalues --- 0.11752 0.13445 0.17639 0.17914 0.18274 Eigenvalues --- 0.19148 0.20061 0.21508 0.22879 0.25576 Eigenvalues --- 0.27810 0.31369 0.31826 0.34011 0.34468 Eigenvalues --- 0.35473 0.35706 0.36594 0.36736 0.37363 Eigenvalues --- 0.37567 0.43844 0.44339 0.47116 0.51098 Eigenvalues --- 0.55695 0.58216 0.64009 0.77051 0.83006 Eigenvalues --- 1.18347 1.21410 2.32570 Eigenvectors required to have negative eigenvalues: D60 A46 D65 D50 D59 1 0.25928 -0.22769 0.22282 -0.21674 -0.20741 D52 D43 A25 D9 D66 1 -0.20098 -0.19551 0.19070 -0.18569 0.17929 RFO step: Lambda0=9.615516233D-05 Lambda=-3.86029623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.05704445 RMS(Int)= 0.00340952 Iteration 2 RMS(Cart)= 0.00393985 RMS(Int)= 0.00084425 Iteration 3 RMS(Cart)= 0.00003575 RMS(Int)= 0.00084396 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00084396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63729 -0.00243 0.00000 -0.00880 -0.00854 2.62875 R2 2.64103 -0.00264 0.00000 -0.00246 -0.00238 2.63866 R3 2.07761 0.00016 0.00000 0.00166 0.00166 2.07927 R4 2.82383 -0.00255 0.00000 -0.02135 -0.02135 2.80248 R5 2.08465 -0.00030 0.00000 -0.00191 -0.00191 2.08275 R6 2.87944 -0.00099 0.00000 0.00428 0.00439 2.88383 R7 2.12007 0.00078 0.00000 0.03037 0.03022 2.15029 R8 2.12517 0.00027 0.00000 0.00550 0.00550 2.13068 R9 2.82989 -0.00498 0.00000 -0.02599 -0.02602 2.80387 R10 2.11192 0.00303 0.00000 0.02912 0.03002 2.14194 R11 2.12788 -0.00067 0.00000 0.00013 0.00013 2.12801 R12 2.64074 -0.00095 0.00000 0.00045 0.00027 2.64100 R13 2.08395 -0.00055 0.00000 0.00024 0.00024 2.08419 R14 2.07706 -0.00007 0.00000 0.00046 0.00046 2.07753 R15 4.63628 -0.00703 0.00000 0.01873 0.01776 4.65404 R16 4.53282 -0.00224 0.00000 0.09995 0.10058 4.63340 R17 2.80777 -0.00023 0.00000 -0.01393 -0.01376 2.79401 R18 2.66314 -0.00023 0.00000 0.00594 0.00577 2.66892 R19 2.30644 0.00068 0.00000 0.00199 0.00199 2.30843 R20 2.68098 -0.00611 0.00000 -0.01231 -0.01223 2.66875 R21 2.06829 -0.00255 0.00000 -0.00929 -0.00929 2.05899 R22 2.81313 0.00172 0.00000 0.00653 0.00641 2.81954 R23 2.08893 -0.00785 0.00000 -0.03049 -0.03049 2.05845 R24 2.66624 -0.00147 0.00000 -0.01117 -0.01137 2.65486 R25 2.30566 0.00085 0.00000 0.00167 0.00167 2.30733 A1 2.06516 0.00023 0.00000 0.00070 0.00055 2.06571 A2 2.10364 -0.00032 0.00000 0.00088 0.00081 2.10446 A3 2.09848 0.00014 0.00000 0.00220 0.00215 2.10063 A4 2.11072 -0.00184 0.00000 -0.02871 -0.02880 2.08192 A5 2.09048 0.00079 0.00000 0.01744 0.01736 2.10784 A6 2.01068 0.00123 0.00000 0.02240 0.02226 2.03294 A7 1.96414 0.00240 0.00000 0.04097 0.04068 2.00482 A8 1.94536 -0.00315 0.00000 0.00963 0.01088 1.95624 A9 1.88892 0.00095 0.00000 -0.02618 -0.02619 1.86273 A10 1.90442 0.00074 0.00000 -0.02667 -0.02765 1.87677 A11 1.92084 -0.00197 0.00000 -0.01861 -0.01786 1.90298 A12 1.83579 0.00088 0.00000 0.01890 0.01838 1.85417 A13 1.99115 -0.00184 0.00000 -0.03523 -0.03590 1.95526 A14 1.90598 0.00007 0.00000 0.03230 0.03200 1.93798 A15 1.90308 -0.00331 0.00000 -0.01465 -0.01712 1.88596 A16 1.90869 0.00019 0.00000 0.02744 0.02891 1.93760 A17 1.87517 0.00628 0.00000 -0.01113 -0.01005 1.86512 A18 1.87630 -0.00134 0.00000 0.00213 0.00170 1.87800 A19 2.07445 0.00069 0.00000 -0.00788 -0.00811 2.06634 A20 2.01757 -0.00076 0.00000 0.00630 0.00615 2.02372 A21 2.09418 0.00049 0.00000 0.00658 0.00693 2.10111 A22 2.05484 0.00047 0.00000 0.00479 0.00411 2.05895 A23 2.10508 -0.00053 0.00000 -0.00350 -0.00347 2.10161 A24 2.10841 0.00014 0.00000 0.00386 0.00401 2.11243 A25 1.87170 -0.00894 0.00000 -0.03016 -0.03065 1.84104 A26 1.61477 -0.00804 0.00000 0.00691 0.00520 1.61997 A27 1.42562 0.00303 0.00000 -0.13588 -0.13841 1.28721 A28 1.65907 0.00212 0.00000 0.06228 0.06031 1.71938 A29 1.90811 -0.00034 0.00000 -0.01986 -0.02038 1.88773 A30 2.33657 0.00196 0.00000 0.05323 0.05197 2.38854 A31 2.03822 -0.00154 0.00000 -0.03260 -0.03134 2.00688 A32 1.86460 0.00178 0.00000 0.02766 0.02733 1.89193 A33 2.09485 0.00042 0.00000 0.01912 0.01831 2.11316 A34 2.20996 -0.00226 0.00000 -0.01566 -0.01672 2.19324 A35 1.86378 -0.00092 0.00000 -0.01951 -0.01953 1.84425 A36 2.17038 0.00026 0.00000 0.02838 0.02838 2.19876 A37 2.09098 0.00092 0.00000 0.00931 0.00913 2.10011 A38 1.60561 -0.00653 0.00000 0.03584 0.03510 1.64071 A39 1.69512 0.00300 0.00000 0.04749 0.04751 1.74263 A40 1.43580 0.00247 0.00000 -0.04969 -0.04919 1.38660 A41 1.90507 0.00083 0.00000 0.00540 0.00496 1.91003 A42 2.34892 0.00048 0.00000 -0.00535 -0.00557 2.34334 A43 2.02915 -0.00133 0.00000 0.00020 0.00053 2.02968 A44 1.88215 -0.00125 0.00000 0.00789 0.00738 1.88954 A45 2.70210 -0.00245 0.00000 -0.14698 -0.14798 2.55413 A46 4.36304 0.01093 0.00000 0.07016 0.06549 4.42853 D1 -0.57949 0.00035 0.00000 0.00069 0.00045 -0.57904 D2 2.97772 -0.00045 0.00000 -0.03555 -0.03576 2.94196 D3 2.75235 0.00003 0.00000 -0.02189 -0.02187 2.73048 D4 0.02638 -0.00077 0.00000 -0.05814 -0.05808 -0.03170 D5 -0.00607 0.00079 0.00000 0.00903 0.00913 0.00305 D6 -2.96482 0.00026 0.00000 -0.02283 -0.02237 -2.98718 D7 2.94585 0.00105 0.00000 0.03139 0.03125 2.97710 D8 -0.01290 0.00053 0.00000 -0.00046 -0.00024 -0.01314 D9 0.50873 0.00000 0.00000 -0.02605 -0.02613 0.48259 D10 2.65482 0.00038 0.00000 -0.02354 -0.02344 2.63138 D11 -1.61780 0.00027 0.00000 -0.01088 -0.01095 -1.62875 D12 -3.03060 0.00071 0.00000 0.00822 0.00812 -3.02248 D13 -0.88450 0.00109 0.00000 0.01073 0.01081 -0.87369 D14 1.12606 0.00098 0.00000 0.02339 0.02329 1.14936 D15 0.08391 -0.00046 0.00000 0.04981 0.05014 0.13405 D16 2.22540 -0.00145 0.00000 0.08517 0.08610 2.31150 D17 -2.01223 -0.00490 0.00000 0.09771 0.09630 -1.91593 D18 -2.08495 0.00138 0.00000 0.02830 0.02826 -2.05669 D19 0.05653 0.00039 0.00000 0.06366 0.06423 0.12076 D20 2.10209 -0.00306 0.00000 0.07620 0.07443 2.17652 D21 2.19222 0.00099 0.00000 0.03095 0.03098 2.22320 D22 -1.94948 0.00000 0.00000 0.06631 0.06695 -1.88253 D23 0.09608 -0.00345 0.00000 0.07885 0.07715 0.17322 D24 -0.62882 0.00235 0.00000 0.06712 0.06633 -0.56249 D25 1.55105 0.00376 0.00000 0.10707 0.10589 1.65694 D26 -2.67190 0.00230 0.00000 0.08238 0.08119 -2.59072 D27 -0.64089 0.00054 0.00000 -0.05727 -0.05676 -0.69764 D28 2.95905 -0.00052 0.00000 -0.07021 -0.06983 2.88922 D29 -2.78089 0.00160 0.00000 -0.09527 -0.09441 -2.87530 D30 0.81905 0.00054 0.00000 -0.10821 -0.10749 0.71157 D31 1.47085 -0.00036 0.00000 -0.10609 -0.10609 1.36476 D32 -1.21240 -0.00142 0.00000 -0.11904 -0.11916 -1.33156 D33 -1.40758 0.00146 0.00000 -0.03249 -0.03241 -1.44000 D34 0.46193 0.00036 0.00000 -0.03027 -0.03003 0.43189 D35 2.54019 0.00158 0.00000 -0.02809 -0.02824 2.51195 D36 0.58569 0.00044 0.00000 -0.04907 -0.04823 0.53745 D37 2.45520 -0.00065 0.00000 -0.04685 -0.04586 2.40934 D38 -1.74972 0.00056 0.00000 -0.04467 -0.04406 -1.79378 D39 2.21665 -0.00244 0.00000 -0.10749 -0.10824 2.10840 D40 -2.19703 -0.00353 0.00000 -0.10527 -0.10586 -2.30289 D41 -0.11876 -0.00232 0.00000 -0.10309 -0.10407 -0.22283 D42 0.62094 0.00007 0.00000 0.03576 0.03632 0.65726 D43 -2.70387 0.00053 0.00000 0.06686 0.06720 -2.63667 D44 -2.99945 0.00085 0.00000 0.04897 0.04954 -2.94992 D45 -0.04107 0.00131 0.00000 0.08008 0.08041 0.03934 D46 -0.09277 0.00140 0.00000 -0.11877 -0.11836 -0.21113 D47 -1.99814 0.00063 0.00000 -0.09831 -0.09969 -2.09782 D48 2.25395 0.00236 0.00000 -0.05435 -0.05226 2.20169 D49 -1.43419 -0.00322 0.00000 0.09428 0.09679 -1.33740 D50 2.17044 -0.00248 0.00000 0.04061 0.04190 2.21234 D51 -0.00185 -0.00281 0.00000 -0.04722 -0.04717 -0.04903 D52 -2.68041 -0.00206 0.00000 -0.10089 -0.10206 -2.78247 D53 3.11271 0.00130 0.00000 -0.01077 -0.01032 3.10239 D54 0.43415 0.00204 0.00000 -0.06444 -0.06520 0.36895 D55 1.54134 -0.00376 0.00000 0.02128 0.02035 1.56168 D56 -0.02527 0.00373 0.00000 0.05869 0.05787 0.03261 D57 3.13815 0.00035 0.00000 0.02778 0.02864 -3.11640 D58 0.02665 0.00076 0.00000 0.01663 0.01735 0.04400 D59 -2.53237 0.00006 0.00000 -0.01378 -0.01363 -2.54600 D60 2.66549 0.00099 0.00000 0.08822 0.08839 2.75388 D61 0.10647 0.00030 0.00000 0.05781 0.05741 0.16388 D62 1.67152 0.00240 0.00000 0.08259 0.08235 1.75387 D63 -0.04322 0.00147 0.00000 0.01893 0.01832 -0.02490 D64 3.08693 -0.00065 0.00000 0.04877 0.04848 3.13541 D65 -2.02096 0.00283 0.00000 0.11958 0.11965 -1.90131 D66 2.54748 0.00191 0.00000 0.05593 0.05562 2.60311 D67 -0.60555 -0.00022 0.00000 0.08577 0.08579 -0.51977 D68 -1.60939 0.00253 0.00000 -0.10397 -0.10365 -1.71304 D69 0.04203 -0.00325 0.00000 -0.04778 -0.04741 -0.00538 D70 -3.09048 -0.00157 0.00000 -0.07143 -0.07145 3.12126 Item Value Threshold Converged? Maximum Force 0.010933 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.197648 0.001800 NO RMS Displacement 0.057467 0.001200 NO Predicted change in Energy=-2.564298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459869 2.470387 0.816127 2 6 0 0.789547 3.074896 0.908966 3 6 0 1.812561 2.491408 1.810241 4 6 0 1.680685 0.989022 2.043250 5 6 0 0.650659 0.378299 1.167141 6 6 0 -0.536309 1.082268 0.946453 7 1 0 2.870634 2.689481 1.441420 8 1 0 0.926596 4.132108 0.629253 9 1 0 -1.337989 3.047458 0.489701 10 1 0 2.680060 0.468782 1.919389 11 1 0 1.342746 0.828871 3.105433 12 1 0 0.667885 -0.722217 1.096683 13 1 0 -1.477527 0.554520 0.736154 14 1 0 1.717755 3.026435 2.798182 15 6 0 2.715143 2.720908 -1.016279 16 6 0 1.346520 2.161569 -1.009664 17 6 0 1.432061 0.777076 -0.744541 18 6 0 2.881052 0.497806 -0.524077 19 8 0 3.616266 1.683329 -0.690569 20 1 0 0.533504 2.658036 -1.538526 21 1 0 0.778993 0.006038 -1.151405 22 8 0 3.524888 -0.505102 -0.258631 23 8 0 3.232126 3.809466 -1.216280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391075 0.000000 3 C 2.480452 1.483008 0.000000 4 C 2.877888 2.536059 1.526056 0.000000 5 C 2.394434 2.712486 2.495760 1.483746 0.000000 6 C 1.396317 2.393714 2.872106 2.475221 1.397558 7 H 3.395768 2.182424 1.137884 2.160958 3.216376 8 H 2.172217 1.102143 2.207162 3.528034 3.802176 9 H 1.100300 2.168628 3.461067 3.970273 3.396771 10 H 3.883653 3.374437 2.203516 1.133465 2.166225 11 H 3.344386 3.189848 2.159230 1.126092 2.106887 12 H 3.397537 3.803697 3.485231 2.202292 1.102904 13 H 2.170845 3.394375 3.966090 3.445518 2.178527 14 H 2.996628 2.105483 1.127506 2.173097 3.288102 15 C 3.674394 2.745869 2.975994 3.664730 3.810148 16 C 2.586874 2.196708 2.877126 3.287372 2.898750 17 C 2.980332 2.902910 3.100101 2.806869 2.103363 18 C 4.104750 3.615163 3.250410 2.876342 2.801634 19 O 4.416386 3.533456 3.187537 3.420863 3.734838 20 H 2.562497 2.495906 3.588592 4.114699 3.539994 21 H 3.388063 3.696367 4.002084 3.461954 2.351744 22 O 5.087919 4.654219 4.023849 3.306380 3.327824 23 O 4.422063 3.320008 3.593366 4.581092 4.910964 6 7 8 9 10 6 C 0.000000 7 H 3.799393 0.000000 8 H 3.397386 2.553443 0.000000 9 H 2.171010 4.329714 2.514813 0.000000 10 H 3.415845 2.279534 4.261343 4.983804 0.000000 11 H 2.873369 2.926645 4.149220 4.353220 1.823396 12 H 2.174585 4.075614 4.883636 4.313052 2.478744 13 H 1.099379 4.895095 4.311655 2.508974 4.323532 14 H 3.505637 1.812035 2.559824 3.829765 2.870523 15 C 4.136351 2.462814 2.810367 4.336184 3.700195 16 C 2.921699 2.934183 2.597192 3.199919 3.636373 17 C 2.612869 3.241174 3.660470 3.788293 2.957882 18 C 3.765955 2.943931 4.284650 5.032771 2.451890 19 O 4.503887 2.472587 3.869467 5.272431 3.027125 20 H 3.130921 3.787247 2.650787 2.787085 4.621440 21 H 2.699870 4.277683 4.496330 4.052787 3.641148 22 O 4.523858 3.677442 5.389172 6.068629 2.530998 23 O 5.129924 2.906616 2.970784 4.937305 4.614907 11 12 13 14 15 11 H 0.000000 12 H 2.626097 0.000000 13 H 3.693601 2.522466 0.000000 14 H 2.250405 4.248497 4.535653 0.000000 15 C 4.738331 4.528905 5.034157 3.954522 0.000000 16 C 4.325519 3.635033 3.688594 3.922436 1.478524 17 C 3.851358 2.494383 3.272261 4.206201 2.344914 18 C 3.955923 3.002237 4.537468 4.334125 2.282974 19 O 4.506509 4.204030 5.408926 4.192811 1.412331 20 H 5.056389 4.288181 3.693669 4.510566 2.244157 21 H 4.372132 2.365713 2.992590 5.059972 3.337282 22 O 4.225890 3.169618 5.209276 5.008152 3.411283 23 O 5.579508 5.697480 6.048760 4.361464 1.221569 16 17 18 19 20 16 C 0.000000 17 C 1.412242 0.000000 18 C 2.314885 1.492036 0.000000 19 O 2.341428 2.365367 1.404893 0.000000 20 H 1.089573 2.230656 3.347638 3.342530 0.000000 21 H 2.233493 1.089282 2.248117 3.328032 2.691323 22 O 3.524269 2.502002 1.220987 2.232521 4.537835 23 O 2.512721 3.557831 3.401395 2.223599 2.951642 21 22 23 21 H 0.000000 22 O 2.932277 0.000000 23 O 4.526382 4.429254 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 -2.139012 1.070526 -0.494132 2 6 0 -1.126647 1.419596 0.393763 3 6 0 -0.818017 0.520352 1.531929 4 6 0 -1.137650 -0.952319 1.291258 5 6 0 -1.529772 -1.213957 -0.115614 6 6 0 -2.349170 -0.283829 -0.761073 7 1 0 0.273557 0.587247 1.846208 8 1 0 -0.800247 2.467613 0.492975 9 1 0 -2.650695 1.840762 -1.090435 10 1 0 -0.270208 -1.612864 1.601041 11 1 0 -2.021130 -1.227169 1.933134 12 1 0 -1.534616 -2.272136 -0.426471 13 1 0 -3.036938 -0.593234 -1.560997 14 1 0 -1.421970 0.888994 2.409775 15 6 0 1.525229 1.060469 -0.221358 16 6 0 0.361000 0.759513 -1.081608 17 6 0 0.209259 -0.642797 -1.151803 18 6 0 1.267874 -1.207535 -0.264911 19 8 0 2.031799 -0.160216 0.276631 20 1 0 0.012357 1.474263 -1.826423 21 1 0 -0.143149 -1.205934 -2.015065 22 8 0 1.597523 -2.338839 0.054919 23 8 0 2.122487 2.058098 0.153143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220090 0.9001267 0.6880694 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 472.1747470407 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 -0.020484 -0.001072 0.025806 Ang= -3.78 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) = -0.478523554925E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.008930905 -0.004381885 0.000720799 2 6 0.003344177 -0.001018539 -0.005989077 3 6 0.015988334 -0.001040407 0.004212077 4 6 0.002625349 0.004585134 0.001433604 5 6 0.000131159 -0.005294221 -0.003697708 6 6 -0.005582057 0.004836267 -0.000036616 7 1 -0.008557807 0.002515209 0.000493324 8 1 0.000473174 -0.000159422 -0.000200496 9 1 -0.000080946 -0.000277905 0.000416170 10 1 -0.006173245 0.004066757 0.001070957 11 1 0.002233380 -0.002052625 0.000624292 12 1 -0.000704425 -0.000410180 0.000916263 13 1 0.000431048 -0.000138690 -0.000731480 14 1 0.000795389 -0.000519479 -0.000390798 15 6 0.005138104 -0.001750585 0.001024724 16 6 -0.005247959 0.007653908 0.003666585 17 6 0.005023190 0.000681844 0.003881434 18 6 0.000589319 -0.004332520 -0.003619532 19 8 0.003776787 -0.001226233 0.000458563 20 1 -0.000790748 0.000928063 -0.001483308 21 1 -0.001485007 -0.001732307 -0.003115046 22 8 0.000893781 -0.000313459 0.000503054 23 8 -0.003890092 -0.000618725 -0.000157784 ------------------------------------------------------------------- Cartesian Forces: Max 0.015988334 RMS 0.003713721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008850595 RMS 0.001999879 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04866 -0.00146 0.00681 0.00962 0.01117 Eigenvalues --- 0.01255 0.01879 0.01991 0.02350 0.02475 Eigenvalues --- 0.02711 0.02959 0.03393 0.03428 0.03835 Eigenvalues --- 0.04173 0.04704 0.05600 0.06270 0.07173 Eigenvalues --- 0.07349 0.08162 0.08454 0.09007 0.09713 Eigenvalues --- 0.10062 0.10494 0.10948 0.11283 0.11383 Eigenvalues --- 0.11745 0.13402 0.17608 0.17804 0.18386 Eigenvalues --- 0.18910 0.19747 0.21670 0.22890 0.25068 Eigenvalues --- 0.27997 0.31298 0.31790 0.34007 0.34354 Eigenvalues --- 0.35466 0.35660 0.36591 0.36757 0.37339 Eigenvalues --- 0.37542 0.43728 0.44085 0.47091 0.51051 Eigenvalues --- 0.54964 0.57883 0.63627 0.76882 0.82833 Eigenvalues --- 1.18339 1.21375 2.20541 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D65 D59 1 0.24755 -0.23250 -0.22397 0.21065 -0.20867 D43 A25 D52 D9 D31 1 -0.20478 0.20104 -0.19565 -0.18374 0.18278 RFO step: Lambda0=1.401979224D-04 Lambda=-3.09650108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.06949375 RMS(Int)= 0.00338328 Iteration 2 RMS(Cart)= 0.00412819 RMS(Int)= 0.00086034 Iteration 3 RMS(Cart)= 0.00001734 RMS(Int)= 0.00086024 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00086024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62875 0.00885 0.00000 0.00156 0.00182 2.63057 R2 2.63866 -0.00379 0.00000 0.00105 0.00121 2.63986 R3 2.07927 -0.00020 0.00000 -0.00069 -0.00069 2.07858 R4 2.80248 0.00665 0.00000 0.00533 0.00539 2.80787 R5 2.08275 -0.00004 0.00000 -0.00006 -0.00006 2.08268 R6 2.88383 -0.00080 0.00000 -0.00547 -0.00477 2.87905 R7 2.15029 -0.00712 0.00000 -0.01211 -0.01176 2.13853 R8 2.13068 -0.00066 0.00000 -0.00193 -0.00193 2.12875 R9 2.80387 0.00723 0.00000 0.00577 0.00560 2.80947 R10 2.14194 -0.00507 0.00000 -0.01044 -0.00985 2.13208 R11 2.12801 0.00021 0.00000 -0.00122 -0.00122 2.12678 R12 2.64100 0.00447 0.00000 -0.00393 -0.00404 2.63696 R13 2.08419 0.00034 0.00000 -0.00045 -0.00045 2.08374 R14 2.07753 -0.00016 0.00000 0.00017 0.00017 2.07770 R15 4.65404 -0.00227 0.00000 0.03193 0.03178 4.68582 R16 4.63340 0.00144 0.00000 -0.09277 -0.09278 4.54062 R17 2.79401 0.00048 0.00000 0.00893 0.00880 2.80281 R18 2.66892 0.00332 0.00000 -0.00118 -0.00205 2.66687 R19 2.30843 -0.00217 0.00000 -0.00082 -0.00082 2.30761 R20 2.66875 0.00382 0.00000 -0.00169 -0.00171 2.66704 R21 2.05899 0.00173 0.00000 0.00292 0.00292 2.06192 R22 2.81954 0.00032 0.00000 -0.00194 -0.00182 2.81772 R23 2.05845 0.00328 0.00000 0.00536 0.00536 2.06381 R24 2.65486 0.00153 0.00000 0.00511 0.00461 2.65947 R25 2.30733 0.00084 0.00000 -0.00064 -0.00064 2.30669 A1 2.06571 -0.00055 0.00000 -0.00054 -0.00071 2.06499 A2 2.10446 0.00063 0.00000 0.00120 0.00129 2.10574 A3 2.10063 -0.00012 0.00000 -0.00116 -0.00109 2.09953 A4 2.08192 0.00281 0.00000 0.00448 0.00423 2.08615 A5 2.10784 -0.00127 0.00000 -0.00349 -0.00338 2.10446 A6 2.03294 -0.00182 0.00000 -0.00517 -0.00512 2.02782 A7 2.00482 -0.00436 0.00000 -0.01120 -0.01265 1.99217 A8 1.95624 0.00051 0.00000 -0.01222 -0.01213 1.94410 A9 1.86273 0.00187 0.00000 0.00617 0.00637 1.86910 A10 1.87677 0.00321 0.00000 0.01327 0.01431 1.89108 A11 1.90298 0.00066 0.00000 0.00468 0.00519 1.90817 A12 1.85417 -0.00180 0.00000 0.00024 -0.00015 1.85402 A13 1.95526 0.00171 0.00000 0.01985 0.01840 1.97366 A14 1.93798 -0.00131 0.00000 -0.01747 -0.01728 1.92069 A15 1.88596 0.00254 0.00000 0.01268 0.01185 1.89781 A16 1.93760 0.00013 0.00000 -0.01822 -0.01718 1.92042 A17 1.86512 -0.00267 0.00000 0.01078 0.01158 1.87670 A18 1.87800 -0.00046 0.00000 -0.00657 -0.00690 1.87110 A19 2.06634 0.00128 0.00000 0.01537 0.01465 2.08098 A20 2.02372 -0.00047 0.00000 -0.00279 -0.00271 2.02101 A21 2.10111 -0.00093 0.00000 -0.00150 -0.00122 2.09989 A22 2.05895 -0.00138 0.00000 0.00308 0.00250 2.06146 A23 2.10161 0.00090 0.00000 -0.00162 -0.00139 2.10022 A24 2.11243 0.00038 0.00000 -0.00300 -0.00274 2.10969 A25 1.84104 0.00219 0.00000 0.00282 0.00057 1.84162 A26 1.61997 -0.00117 0.00000 -0.01170 -0.01311 1.60685 A27 1.28721 0.00108 0.00000 0.14775 0.14559 1.43281 A28 1.71938 0.00086 0.00000 -0.08399 -0.08417 1.63521 A29 1.88773 0.00232 0.00000 0.00768 0.00739 1.89512 A30 2.38854 -0.00424 0.00000 -0.01550 -0.01701 2.37153 A31 2.00688 0.00192 0.00000 0.00787 0.00965 2.01653 A32 1.89193 -0.00319 0.00000 -0.01088 -0.01127 1.88066 A33 2.11316 0.00098 0.00000 -0.00638 -0.00664 2.10652 A34 2.19324 0.00161 0.00000 0.00207 0.00222 2.19545 A35 1.84425 0.00247 0.00000 0.01094 0.01101 1.85526 A36 2.19876 -0.00124 0.00000 -0.00564 -0.00537 2.19339 A37 2.10011 -0.00117 0.00000 -0.00309 -0.00310 2.09701 A38 1.64071 -0.00237 0.00000 -0.03177 -0.03280 1.60792 A39 1.74263 -0.00034 0.00000 -0.08090 -0.08260 1.66003 A40 1.38660 0.00210 0.00000 0.08488 0.08625 1.47285 A41 1.91003 -0.00058 0.00000 -0.00325 -0.00383 1.90621 A42 2.34334 0.00098 0.00000 0.00519 0.00519 2.34853 A43 2.02968 -0.00039 0.00000 -0.00177 -0.00125 2.02843 A44 1.88954 -0.00107 0.00000 -0.00265 -0.00217 1.88736 A45 2.55413 0.00053 0.00000 0.16732 0.16502 2.71915 A46 4.42853 -0.00288 0.00000 -0.03745 -0.04021 4.38832 D1 -0.57904 -0.00141 0.00000 -0.00570 -0.00584 -0.58488 D2 2.94196 -0.00019 0.00000 0.00796 0.00786 2.94983 D3 2.73048 -0.00118 0.00000 -0.00222 -0.00227 2.72821 D4 -0.03170 0.00005 0.00000 0.01144 0.01143 -0.02027 D5 0.00305 -0.00047 0.00000 -0.00792 -0.00794 -0.00488 D6 -2.98718 0.00027 0.00000 0.00376 0.00389 -2.98330 D7 2.97710 -0.00062 0.00000 -0.01115 -0.01126 2.96584 D8 -0.01314 0.00011 0.00000 0.00052 0.00056 -0.01257 D9 0.48259 0.00086 0.00000 0.05802 0.05774 0.54033 D10 2.63138 0.00220 0.00000 0.05718 0.05744 2.68882 D11 -1.62875 0.00142 0.00000 0.05467 0.05458 -1.57418 D12 -3.02248 -0.00025 0.00000 0.04517 0.04488 -2.97760 D13 -0.87369 0.00108 0.00000 0.04434 0.04458 -0.82911 D14 1.14936 0.00030 0.00000 0.04182 0.04172 1.19107 D15 0.13405 -0.00043 0.00000 -0.09194 -0.09177 0.04228 D16 2.31150 0.00003 0.00000 -0.11426 -0.11380 2.19770 D17 -1.91593 0.00026 0.00000 -0.12453 -0.12494 -2.04087 D18 -2.05669 -0.00051 0.00000 -0.07836 -0.07802 -2.13471 D19 0.12076 -0.00006 0.00000 -0.10068 -0.10006 0.02070 D20 2.17652 0.00017 0.00000 -0.11095 -0.11120 2.06532 D21 2.22320 -0.00043 0.00000 -0.08800 -0.08821 2.13499 D22 -1.88253 0.00003 0.00000 -0.11032 -0.11025 -1.99278 D23 0.17322 0.00026 0.00000 -0.12059 -0.12139 0.05184 D24 -0.56249 0.00220 0.00000 -0.08922 -0.08995 -0.65244 D25 1.65694 -0.00065 0.00000 -0.10232 -0.10414 1.55280 D26 -2.59072 0.00076 0.00000 -0.09036 -0.09115 -2.68187 D27 -0.69764 -0.00110 0.00000 0.08601 0.08637 -0.61127 D28 2.88922 -0.00057 0.00000 0.06138 0.06159 2.95082 D29 -2.87530 -0.00076 0.00000 0.10791 0.10847 -2.76683 D30 0.71157 -0.00023 0.00000 0.08328 0.08369 0.79525 D31 1.36476 0.00129 0.00000 0.11925 0.11924 1.48400 D32 -1.33156 0.00182 0.00000 0.09461 0.09446 -1.23710 D33 -1.44000 -0.00014 0.00000 0.06432 0.06452 -1.37547 D34 0.43189 -0.00069 0.00000 0.06842 0.07007 0.50196 D35 2.51195 -0.00099 0.00000 0.07025 0.07052 2.58247 D36 0.53745 0.00168 0.00000 0.05688 0.05691 0.59437 D37 2.40934 0.00113 0.00000 0.06098 0.06246 2.47180 D38 -1.79378 0.00083 0.00000 0.06281 0.06291 -1.73088 D39 2.10840 0.00120 0.00000 0.10590 0.10500 2.21340 D40 -2.30289 0.00066 0.00000 0.11000 0.11054 -2.19235 D41 -0.22283 0.00036 0.00000 0.11183 0.11099 -0.11184 D42 0.65726 0.00032 0.00000 -0.03837 -0.03820 0.61905 D43 -2.63667 -0.00038 0.00000 -0.04999 -0.04997 -2.68664 D44 -2.94992 -0.00009 0.00000 -0.01268 -0.01241 -2.96233 D45 0.03934 -0.00078 0.00000 -0.02430 -0.02418 0.01516 D46 -0.21113 0.00327 0.00000 0.13840 0.13713 -0.07400 D47 -2.09782 0.00056 0.00000 0.13343 0.13054 -1.96728 D48 2.20169 -0.00126 0.00000 0.09873 0.10202 2.30371 D49 -1.33740 -0.00166 0.00000 -0.11477 -0.11224 -1.44964 D50 2.21234 -0.00061 0.00000 -0.08087 -0.07906 2.13328 D51 -0.04903 -0.00101 0.00000 0.03669 0.03670 -0.01233 D52 -2.78247 0.00004 0.00000 0.07059 0.06988 -2.71259 D53 3.10239 -0.00016 0.00000 0.03002 0.03027 3.13267 D54 0.36895 0.00089 0.00000 0.06392 0.06346 0.43241 D55 1.56168 -0.00058 0.00000 0.00493 0.00285 1.56453 D56 0.03261 0.00105 0.00000 -0.03021 -0.03058 0.00203 D57 -3.11640 0.00037 0.00000 -0.02533 -0.02579 3.14100 D58 0.04400 0.00064 0.00000 -0.02737 -0.02712 0.01688 D59 -2.54600 0.00071 0.00000 -0.03130 -0.03164 -2.57764 D60 2.75388 -0.00074 0.00000 -0.06594 -0.06533 2.68855 D61 0.16388 -0.00067 0.00000 -0.06987 -0.06985 0.09403 D62 1.75387 -0.00142 0.00000 -0.08999 -0.09163 1.66224 D63 -0.02490 -0.00008 0.00000 0.00901 0.00875 -0.01615 D64 3.13541 -0.00091 0.00000 -0.00276 -0.00332 3.13209 D65 -1.90131 -0.00160 0.00000 -0.08769 -0.08864 -1.98995 D66 2.60311 -0.00026 0.00000 0.01132 0.01174 2.61485 D67 -0.51977 -0.00109 0.00000 -0.00045 -0.00033 -0.52010 D68 -1.71304 0.00224 0.00000 0.07946 0.08007 -1.63296 D69 -0.00538 -0.00058 0.00000 0.01355 0.01392 0.00854 D70 3.12126 0.00010 0.00000 0.02304 0.02359 -3.13834 Item Value Threshold Converged? Maximum Force 0.008851 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.235715 0.001800 NO RMS Displacement 0.069094 0.001200 NO Predicted change in Energy=-2.169172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488437 2.453080 0.806756 2 6 0 0.748087 3.084443 0.907549 3 6 0 1.773171 2.543019 1.836980 4 6 0 1.706729 1.032813 2.026734 5 6 0 0.657924 0.386393 1.194595 6 6 0 -0.537953 1.065125 0.957126 7 1 0 2.819237 2.814216 1.501036 8 1 0 0.862600 4.142175 0.619915 9 1 0 -1.373079 3.005183 0.456830 10 1 0 2.712636 0.570923 1.808197 11 1 0 1.466991 0.814063 3.104369 12 1 0 0.690894 -0.714928 1.151296 13 1 0 -1.464750 0.515603 0.738244 14 1 0 1.620146 3.050794 2.830820 15 6 0 2.778129 2.674528 -0.974314 16 6 0 1.381507 2.175255 -0.976505 17 6 0 1.421993 0.782556 -0.751505 18 6 0 2.860553 0.427092 -0.585722 19 8 0 3.644200 1.586762 -0.732856 20 1 0 0.598908 2.712184 -1.514823 21 1 0 0.719455 0.051250 -1.156916 22 8 0 3.466919 -0.609298 -0.366179 23 8 0 3.322122 3.757616 -1.123204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392038 0.000000 3 C 2.486830 1.485860 0.000000 4 C 2.885179 2.526015 1.523530 0.000000 5 C 2.394944 2.714774 2.511468 1.486709 0.000000 6 C 1.396955 2.394578 2.880905 2.486705 1.395418 7 H 3.398993 2.171384 1.131662 2.165047 3.264889 8 H 2.171003 1.102109 2.206283 3.515654 3.805002 9 H 1.099935 2.169971 3.466598 3.979957 3.395192 10 H 3.846072 3.314875 2.184625 1.128251 2.152301 11 H 3.433526 3.239980 2.165482 1.125444 2.117717 12 H 3.397911 3.807611 3.500815 2.202932 1.102665 13 H 2.170645 3.394739 3.975144 3.462079 2.175017 14 H 2.983323 2.112010 1.126485 2.174005 3.271411 15 C 3.727157 2.798305 2.988413 3.584608 3.799342 16 C 2.598827 2.185751 2.864324 3.229611 2.904699 17 C 2.978014 2.916383 3.150050 2.803982 2.127922 18 C 4.154438 3.708623 3.395443 2.919441 2.832448 19 O 4.494397 3.649856 3.319524 3.417015 3.751506 20 H 2.576662 2.455345 3.555573 4.073104 3.571237 21 H 3.329233 3.669209 4.035176 3.474737 2.376071 22 O 5.137974 4.760058 4.202356 3.394235 3.364204 23 O 4.466197 3.347055 3.554882 4.467231 4.882139 6 7 8 9 10 6 C 0.000000 7 H 3.824380 0.000000 8 H 3.397572 2.523544 0.000000 9 H 2.170612 4.324621 2.513485 0.000000 10 H 3.396305 2.266732 4.193863 4.944176 0.000000 11 H 2.948472 2.898251 4.196919 4.458304 1.814059 12 H 2.171717 4.136063 4.889099 4.310625 2.484426 13 H 1.099471 4.921181 4.310752 2.507111 4.312588 14 H 3.480087 1.806132 2.579358 3.820642 2.896386 15 C 4.161374 2.479629 2.892197 4.403411 3.488812 16 C 2.942048 2.934885 2.585845 3.214183 3.478556 17 C 2.615464 3.339742 3.671614 3.769956 2.874478 18 C 3.786464 3.170903 4.387165 5.065284 2.402793 19 O 4.540765 2.679083 4.012159 5.347930 2.890794 20 H 3.180533 3.746422 2.582927 2.803925 4.482779 21 H 2.660486 4.371244 4.462430 3.963406 3.610364 22 O 4.538042 3.953029 5.507391 6.096507 2.586460 23 O 5.145625 2.833643 3.039012 5.010745 4.372596 11 12 13 14 15 11 H 0.000000 12 H 2.598968 0.000000 13 H 3.779250 2.516271 0.000000 14 H 2.258595 4.226697 4.508065 0.000000 15 C 4.670768 4.512558 5.059233 3.995190 0.000000 16 C 4.302754 3.654811 3.714296 3.913980 1.483182 17 C 3.856265 2.529351 3.259432 4.244669 2.338441 18 C 3.963399 3.004807 4.524264 4.482765 2.282272 19 O 4.479018 4.191637 5.423365 4.352008 1.411247 20 H 5.068863 4.343012 3.762973 4.476851 2.245567 21 H 4.393090 2.432218 2.928823 5.070556 3.339622 22 O 4.250926 3.165470 5.177500 5.198812 3.409952 23 O 5.475253 5.665717 6.073695 4.362410 1.221137 16 17 18 19 20 16 C 0.000000 17 C 1.411338 0.000000 18 C 2.323007 1.491072 0.000000 19 O 2.350631 2.363324 1.407332 0.000000 20 H 1.091119 2.232395 3.346627 3.339439 0.000000 21 H 2.232098 1.092120 2.247626 3.330429 2.687602 22 O 3.532022 2.503489 1.220649 2.233509 4.536201 23 O 2.508260 3.549596 3.405043 2.229061 2.943159 21 22 23 21 H 0.000000 22 O 2.934305 0.000000 23 O 4.529035 4.434410 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 -2.230523 0.880848 -0.595549 2 6 0 -1.267709 1.390604 0.271001 3 6 0 -0.917041 0.635702 1.501828 4 6 0 -1.049012 -0.875885 1.364598 5 6 0 -1.450990 -1.304271 -0.001126 6 6 0 -2.328913 -0.505638 -0.735038 7 1 0 0.135151 0.871779 1.845077 8 1 0 -1.033132 2.467439 0.277512 9 1 0 -2.784601 1.547346 -1.272776 10 1 0 -0.081448 -1.376782 1.657637 11 1 0 -1.840176 -1.236072 2.079405 12 1 0 -1.378991 -2.385431 -0.205527 13 1 0 -2.969925 -0.941150 -1.514954 14 1 0 -1.603237 0.997272 2.318756 15 6 0 1.471379 1.112852 -0.229758 16 6 0 0.318208 0.730853 -1.080702 17 6 0 0.253658 -0.678691 -1.110574 18 6 0 1.367362 -1.166978 -0.247710 19 8 0 2.079942 -0.063528 0.257477 20 1 0 -0.046456 1.402969 -1.859047 21 1 0 -0.094017 -1.282622 -1.951476 22 8 0 1.770677 -2.269031 0.088147 23 8 0 1.986672 2.159919 0.129822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198744 0.8858211 0.6785762 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 470.9567684970 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 0.026984 0.001414 -0.031173 Ang= 4.73 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) = -0.496651813669E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 -0.005390795 -0.003439495 0.000625784 2 6 0.002578360 -0.000306076 -0.003453517 3 6 0.008524923 -0.000418251 0.001411852 4 6 0.001856729 0.002002454 0.000273028 5 6 0.000651159 -0.002158273 -0.001132232 6 6 -0.003836978 0.003581644 -0.000033503 7 1 -0.005030862 0.001475188 -0.000468983 8 1 0.000412284 -0.000079324 -0.000331140 9 1 -0.000126503 -0.000054661 0.000426795 10 1 -0.002381157 0.001119381 0.001991004 11 1 0.000910515 -0.001076500 0.000071930 12 1 -0.000095681 -0.000187238 0.000078163 13 1 0.000164128 -0.000081304 -0.000194112 14 1 0.000228478 -0.000306081 -0.000084150 15 6 0.002643554 -0.001292271 0.000610803 16 6 -0.002325109 0.005177164 0.002593037 17 6 0.002263847 -0.001032740 0.000596502 18 6 -0.000280389 -0.001388953 -0.001730697 19 8 0.001485422 -0.000537351 0.001210517 20 1 -0.000237215 0.000491672 -0.000934321 21 1 -0.000364886 -0.000617761 -0.001380520 22 8 0.000474145 -0.000233528 -0.000069217 23 8 -0.002123970 -0.000637694 -0.000077023 ------------------------------------------------------------------- Cartesian Forces: Max 0.008524923 RMS 0.002049614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005366149 RMS 0.001129542 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04553 0.00233 0.00479 0.00784 0.01125 Eigenvalues --- 0.01257 0.01887 0.01949 0.02343 0.02547 Eigenvalues --- 0.02738 0.02976 0.03398 0.03484 0.03801 Eigenvalues --- 0.04212 0.04712 0.05541 0.06328 0.07179 Eigenvalues --- 0.07459 0.08169 0.08466 0.09021 0.09710 Eigenvalues --- 0.10068 0.10433 0.10974 0.11294 0.11463 Eigenvalues --- 0.12111 0.13544 0.17730 0.17903 0.18656 Eigenvalues --- 0.19177 0.20097 0.22087 0.23152 0.25520 Eigenvalues --- 0.28374 0.31390 0.31824 0.34011 0.34477 Eigenvalues --- 0.35476 0.35726 0.36615 0.36767 0.37362 Eigenvalues --- 0.37585 0.43954 0.44293 0.47128 0.51358 Eigenvalues --- 0.55971 0.58048 0.63930 0.77059 0.83353 Eigenvalues --- 1.18355 1.21425 2.32979 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D65 D43 1 0.24854 -0.23762 -0.21486 0.20976 -0.20845 A25 D9 D59 D52 D11 1 0.20144 -0.19696 -0.19496 -0.19153 -0.18896 RFO step: Lambda0=8.775475876D-05 Lambda=-9.55728210D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02748920 RMS(Int)= 0.00056067 Iteration 2 RMS(Cart)= 0.00071202 RMS(Int)= 0.00020213 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63057 0.00537 0.00000 0.00499 0.00501 2.63558 R2 2.63986 -0.00289 0.00000 -0.00211 -0.00203 2.63783 R3 2.07858 -0.00006 0.00000 -0.00052 -0.00052 2.07806 R4 2.80787 0.00346 0.00000 0.01171 0.01162 2.81949 R5 2.08268 0.00005 0.00000 0.00043 0.00043 2.08312 R6 2.87905 -0.00008 0.00000 -0.00213 -0.00215 2.87690 R7 2.13853 -0.00421 0.00000 -0.02257 -0.02270 2.11583 R8 2.12875 -0.00024 0.00000 -0.00020 -0.00020 2.12855 R9 2.80947 0.00331 0.00000 0.00874 0.00876 2.81823 R10 2.13208 -0.00211 0.00000 -0.01900 -0.01884 2.11324 R11 2.12678 0.00008 0.00000 -0.00098 -0.00098 2.12581 R12 2.63696 0.00320 0.00000 -0.00390 -0.00385 2.63311 R13 2.08374 0.00018 0.00000 -0.00146 -0.00146 2.08227 R14 2.07770 -0.00006 0.00000 -0.00003 -0.00003 2.07767 R15 4.68582 -0.00197 0.00000 0.02676 0.02680 4.71262 R16 4.54062 0.00135 0.00000 -0.03703 -0.03705 4.50357 R17 2.80281 -0.00013 0.00000 0.00610 0.00613 2.80894 R18 2.66687 0.00120 0.00000 -0.00173 -0.00194 2.66493 R19 2.30761 -0.00150 0.00000 -0.00144 -0.00144 2.30617 R20 2.66704 0.00275 0.00000 -0.00752 -0.00750 2.65954 R21 2.06192 0.00087 0.00000 0.00208 0.00208 2.06399 R22 2.81772 0.00009 0.00000 0.00275 0.00273 2.82045 R23 2.06381 0.00116 0.00000 -0.00371 -0.00371 2.06009 R24 2.65947 0.00054 0.00000 0.00158 0.00165 2.66113 R25 2.30669 0.00042 0.00000 -0.00042 -0.00042 2.30627 A1 2.06499 -0.00029 0.00000 0.00029 0.00019 2.06519 A2 2.10574 0.00031 0.00000 0.00102 0.00101 2.10675 A3 2.09953 -0.00004 0.00000 0.00125 0.00123 2.10076 A4 2.08615 0.00112 0.00000 0.00278 0.00260 2.08875 A5 2.10446 -0.00056 0.00000 0.00253 0.00262 2.10708 A6 2.02782 -0.00082 0.00000 -0.00227 -0.00224 2.02558 A7 1.99217 -0.00198 0.00000 -0.01377 -0.01383 1.97835 A8 1.94410 0.00041 0.00000 -0.01014 -0.00995 1.93416 A9 1.86910 0.00068 0.00000 0.00526 0.00516 1.87426 A10 1.89108 0.00162 0.00000 0.02201 0.02177 1.91284 A11 1.90817 0.00033 0.00000 -0.00131 -0.00124 1.90693 A12 1.85402 -0.00104 0.00000 -0.00163 -0.00150 1.85251 A13 1.97366 0.00047 0.00000 0.01023 0.00999 1.98364 A14 1.92069 -0.00055 0.00000 -0.00766 -0.00770 1.91299 A15 1.89781 0.00176 0.00000 0.02576 0.02587 1.92368 A16 1.92042 0.00057 0.00000 -0.01923 -0.01908 1.90134 A17 1.87670 -0.00191 0.00000 -0.01442 -0.01471 1.86199 A18 1.87110 -0.00039 0.00000 0.00576 0.00560 1.87671 A19 2.08098 0.00084 0.00000 0.00734 0.00711 2.08810 A20 2.02101 -0.00044 0.00000 0.00023 -0.00018 2.02083 A21 2.09989 -0.00050 0.00000 0.00912 0.00888 2.10877 A22 2.06146 -0.00076 0.00000 -0.00167 -0.00170 2.05976 A23 2.10022 0.00044 0.00000 0.00117 0.00116 2.10138 A24 2.10969 0.00024 0.00000 0.00033 0.00034 2.11003 A25 1.84162 0.00186 0.00000 0.00522 0.00401 1.84563 A26 1.60685 -0.00012 0.00000 0.00060 0.00044 1.60729 A27 1.43281 0.00009 0.00000 0.02493 0.02449 1.45730 A28 1.63521 0.00003 0.00000 -0.02134 -0.02131 1.61390 A29 1.89512 0.00135 0.00000 0.00687 0.00665 1.90176 A30 2.37153 -0.00230 0.00000 -0.01389 -0.01395 2.35758 A31 2.01653 0.00095 0.00000 0.00700 0.00727 2.02381 A32 1.88066 -0.00176 0.00000 -0.00917 -0.00916 1.87150 A33 2.10652 0.00037 0.00000 0.00359 0.00360 2.11012 A34 2.19545 0.00091 0.00000 0.00372 0.00375 2.19921 A35 1.85526 0.00105 0.00000 0.00919 0.00896 1.86422 A36 2.19339 -0.00036 0.00000 0.00799 0.00794 2.20133 A37 2.09701 -0.00063 0.00000 -0.00080 -0.00101 2.09600 A38 1.60792 -0.00019 0.00000 -0.01307 -0.01345 1.59447 A39 1.66003 -0.00046 0.00000 -0.05792 -0.05817 1.60186 A40 1.47285 0.00065 0.00000 0.04978 0.05003 1.52288 A41 1.90621 -0.00029 0.00000 -0.00368 -0.00385 1.90236 A42 2.34853 0.00047 0.00000 0.00675 0.00655 2.35508 A43 2.02843 -0.00018 0.00000 -0.00303 -0.00269 2.02575 A44 1.88736 -0.00035 0.00000 -0.00298 -0.00331 1.88406 A45 2.71915 -0.00056 0.00000 0.06218 0.06160 2.78075 A46 4.38832 -0.00199 0.00000 -0.04496 -0.04554 4.34278 D1 -0.58488 -0.00098 0.00000 -0.01412 -0.01424 -0.59912 D2 2.94983 -0.00005 0.00000 -0.02243 -0.02254 2.92729 D3 2.72821 -0.00087 0.00000 -0.03115 -0.03118 2.69703 D4 -0.02027 0.00006 0.00000 -0.03946 -0.03948 -0.05975 D5 -0.00488 -0.00018 0.00000 0.00616 0.00615 0.00127 D6 -2.98330 0.00027 0.00000 0.00732 0.00743 -2.97587 D7 2.96584 -0.00026 0.00000 0.02310 0.02301 2.98885 D8 -0.01257 0.00020 0.00000 0.02426 0.02429 0.01172 D9 0.54033 0.00080 0.00000 0.02730 0.02732 0.56765 D10 2.68882 0.00178 0.00000 0.03816 0.03801 2.72683 D11 -1.57418 0.00115 0.00000 0.03390 0.03392 -1.54026 D12 -2.97760 -0.00006 0.00000 0.03625 0.03625 -2.94135 D13 -0.82911 0.00092 0.00000 0.04711 0.04695 -0.78217 D14 1.19107 0.00029 0.00000 0.04286 0.04286 1.23393 D15 0.04228 -0.00032 0.00000 -0.03569 -0.03559 0.00669 D16 2.19770 0.00035 0.00000 -0.05916 -0.05906 2.13864 D17 -2.04087 0.00059 0.00000 -0.04152 -0.04145 -2.08233 D18 -2.13471 -0.00070 0.00000 -0.02965 -0.02939 -2.16410 D19 0.02070 -0.00003 0.00000 -0.05312 -0.05286 -0.03215 D20 2.06532 0.00021 0.00000 -0.03547 -0.03525 2.03006 D21 2.13499 -0.00053 0.00000 -0.03902 -0.03896 2.09603 D22 -1.99278 0.00014 0.00000 -0.06249 -0.06242 -2.05520 D23 0.05184 0.00039 0.00000 -0.04485 -0.04482 0.00702 D24 -0.65244 0.00080 0.00000 -0.03873 -0.03870 -0.69114 D25 1.55280 -0.00026 0.00000 -0.04741 -0.04764 1.50517 D26 -2.68187 0.00039 0.00000 -0.03880 -0.03886 -2.72072 D27 -0.61127 -0.00070 0.00000 0.03193 0.03208 -0.57919 D28 2.95082 -0.00033 0.00000 -0.01108 -0.01093 2.93989 D29 -2.76683 -0.00075 0.00000 0.04903 0.04925 -2.71758 D30 0.79525 -0.00038 0.00000 0.00602 0.00625 0.80150 D31 1.48400 0.00049 0.00000 0.06057 0.06051 1.54451 D32 -1.23710 0.00086 0.00000 0.01756 0.01751 -1.21959 D33 -1.37547 -0.00005 0.00000 0.01847 0.01849 -1.35698 D34 0.50196 -0.00009 0.00000 0.02953 0.02978 0.53174 D35 2.58247 -0.00049 0.00000 0.01963 0.01940 2.60187 D36 0.59437 0.00061 0.00000 0.02111 0.02119 0.61556 D37 2.47180 0.00057 0.00000 0.03217 0.03248 2.50428 D38 -1.73088 0.00017 0.00000 0.02226 0.02210 -1.70877 D39 2.21340 0.00076 0.00000 0.01713 0.01722 2.23063 D40 -2.19235 0.00072 0.00000 0.02819 0.02851 -2.16384 D41 -0.11184 0.00033 0.00000 0.01828 0.01813 -0.09371 D42 0.61905 0.00061 0.00000 -0.01899 -0.01889 0.60016 D43 -2.68664 0.00017 0.00000 -0.02008 -0.02009 -2.70674 D44 -2.96233 0.00026 0.00000 0.02381 0.02409 -2.93824 D45 0.01516 -0.00017 0.00000 0.02272 0.02288 0.03804 D46 -0.07400 0.00182 0.00000 0.05991 0.06006 -0.01394 D47 -1.96728 0.00045 0.00000 0.05327 0.05352 -1.91376 D48 2.30371 -0.00051 0.00000 0.04343 0.04377 2.34748 D49 -1.44964 -0.00084 0.00000 -0.04756 -0.04717 -1.49681 D50 2.13328 -0.00003 0.00000 -0.04444 -0.04415 2.08914 D51 -0.01233 -0.00079 0.00000 -0.02112 -0.02118 -0.03351 D52 -2.71259 0.00002 0.00000 -0.01800 -0.01816 -2.73075 D53 3.13267 -0.00036 0.00000 -0.01495 -0.01492 3.11774 D54 0.43241 0.00045 0.00000 -0.01182 -0.01190 0.42050 D55 1.56453 0.00030 0.00000 0.04685 0.04675 1.61128 D56 0.00203 0.00059 0.00000 0.03877 0.03879 0.04082 D57 3.14100 0.00025 0.00000 0.03396 0.03383 -3.10836 D58 0.01688 0.00067 0.00000 -0.00404 -0.00403 0.01285 D59 -2.57764 0.00069 0.00000 -0.03334 -0.03351 -2.61115 D60 2.68855 -0.00042 0.00000 -0.00768 -0.00757 2.68099 D61 0.09403 -0.00040 0.00000 -0.03697 -0.03705 0.05699 D62 1.66224 -0.00092 0.00000 -0.03836 -0.03861 1.62363 D63 -0.01615 -0.00034 0.00000 0.02804 0.02797 0.01182 D64 3.13209 -0.00023 0.00000 0.01827 0.01826 -3.13283 D65 -1.98995 -0.00088 0.00000 -0.00795 -0.00815 -1.99810 D66 2.61485 -0.00030 0.00000 0.05845 0.05843 2.67327 D67 -0.52010 -0.00019 0.00000 0.04868 0.04872 -0.47138 D68 -1.63296 0.00024 0.00000 -0.00664 -0.00638 -1.63934 D69 0.00854 -0.00016 0.00000 -0.04159 -0.04134 -0.03280 D70 -3.13834 -0.00024 0.00000 -0.03379 -0.03365 3.11120 Item Value Threshold Converged? Maximum Force 0.005366 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.104138 0.001800 NO RMS Displacement 0.027440 0.001200 NO Predicted change in Energy=-4.790766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504224 2.447688 0.814574 2 6 0 0.733321 3.084406 0.905309 3 6 0 1.764611 2.563514 1.849346 4 6 0 1.711799 1.052441 2.026949 5 6 0 0.647996 0.391608 1.217178 6 6 0 -0.549266 1.061689 0.974129 7 1 0 2.791837 2.867732 1.523966 8 1 0 0.850906 4.134396 0.590919 9 1 0 -1.395784 2.998074 0.480730 10 1 0 2.701932 0.608081 1.757263 11 1 0 1.506259 0.794336 3.102401 12 1 0 0.701166 -0.707597 1.161607 13 1 0 -1.473004 0.506380 0.757014 14 1 0 1.591375 3.060899 2.844999 15 6 0 2.805637 2.654520 -0.960674 16 6 0 1.398789 2.175143 -0.981789 17 6 0 1.429671 0.782986 -0.777757 18 6 0 2.863339 0.402742 -0.611571 19 8 0 3.658362 1.561550 -0.701847 20 1 0 0.625762 2.728230 -1.519807 21 1 0 0.714324 0.059884 -1.169981 22 8 0 3.461008 -0.644171 -0.421286 23 8 0 3.352170 3.736317 -1.103251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394690 0.000000 3 C 2.496354 1.492010 0.000000 4 C 2.885710 2.518805 1.522391 0.000000 5 C 2.391059 2.712140 2.522626 1.491344 0.000000 6 C 1.395880 2.396070 2.894047 2.494178 1.393382 7 H 3.397601 2.160364 1.119649 2.171349 3.289584 8 H 2.175174 1.102337 2.210468 3.507388 3.800241 9 H 1.099662 2.172742 3.471318 3.979115 3.393089 10 H 3.814741 3.276193 2.170430 1.118279 2.134761 11 H 3.465511 3.266353 2.183319 1.124928 2.110183 12 H 3.395470 3.800790 3.507715 2.206338 1.101892 13 H 2.170374 3.396480 3.988375 3.471870 2.173375 14 H 2.981643 2.121134 1.126378 2.172007 3.265713 15 C 3.761578 2.821558 2.998038 3.562167 3.810410 16 C 2.631095 2.197896 2.880970 3.226599 2.929188 17 C 3.007774 2.934987 3.191259 2.831708 2.178062 18 C 4.190008 3.745560 3.454309 2.951260 2.872662 19 O 4.517953 3.668502 3.331488 3.390373 3.756824 20 H 2.608622 2.453491 3.560240 4.070285 3.598803 21 H 3.335405 3.668095 4.060493 3.492919 2.411010 22 O 5.177838 4.806497 4.280512 3.454284 3.416203 23 O 4.495598 3.364175 3.551569 4.437585 4.887129 6 7 8 9 10 6 C 0.000000 7 H 3.837588 0.000000 8 H 3.398362 2.498446 0.000000 9 H 2.170167 4.317581 2.520116 0.000000 10 H 3.374810 2.273441 4.149886 4.912523 0.000000 11 H 2.970892 2.905707 4.230015 4.489039 1.809342 12 H 2.174649 4.157545 4.877807 4.311936 2.467565 13 H 1.099454 4.934882 4.311687 2.508154 4.294290 14 H 3.475534 1.795425 2.604145 3.810097 2.903932 15 C 4.187595 2.493810 2.901456 4.455066 3.403800 16 C 2.976628 2.949419 2.571431 3.259726 3.414129 17 C 2.657625 3.391105 3.666087 3.804419 2.841753 18 C 3.820278 3.262178 4.406939 5.105780 2.383189 19 O 4.556631 2.722356 4.021516 5.385767 2.805546 20 H 3.221454 3.738436 2.546205 2.856853 4.420939 21 H 2.682812 4.411057 4.440841 3.976224 3.580484 22 O 4.575963 4.070044 5.538222 6.137427 2.624959 23 O 5.166270 2.823240 3.047130 5.059355 4.288498 11 12 13 14 15 11 H 0.000000 12 H 2.582762 0.000000 13 H 3.802600 2.522786 0.000000 14 H 2.282719 4.222303 4.502851 0.000000 15 C 4.653735 4.498523 5.086425 4.015311 0.000000 16 C 4.312631 3.659374 3.749053 3.932679 1.486428 17 C 3.880930 2.552193 3.295080 4.282452 2.330104 18 C 3.973487 3.008655 4.548365 4.542198 2.279409 19 O 4.437620 4.167313 5.438067 4.370423 1.410218 20 H 5.087242 4.358965 3.811213 4.482702 2.251648 21 H 4.406794 2.454691 2.949079 5.088750 3.339092 22 O 4.278635 3.182185 5.201599 5.281258 3.406144 23 O 5.454369 5.648520 6.097162 4.375531 1.220374 16 17 18 19 20 16 C 0.000000 17 C 1.407369 0.000000 18 C 2.328814 1.492516 0.000000 19 O 2.358079 2.361988 1.408207 0.000000 20 H 1.092218 2.231790 3.352542 3.350652 0.000000 21 H 2.231195 1.090155 2.246695 3.337890 2.692636 22 O 3.537718 2.508022 1.220428 2.232234 4.540755 23 O 2.503541 3.538943 3.404912 2.232597 2.936505 21 22 23 21 H 0.000000 22 O 2.932663 0.000000 23 O 4.525356 4.434591 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 -2.270482 0.809648 -0.624775 2 6 0 -1.317031 1.371271 0.224149 3 6 0 -0.954012 0.673233 1.491845 4 6 0 -1.028843 -0.843777 1.388144 5 6 0 -1.440511 -1.331817 0.040386 6 6 0 -2.334443 -0.581458 -0.720771 7 1 0 0.067954 0.976286 1.834420 8 1 0 -1.092457 2.449734 0.183776 9 1 0 -2.854284 1.441545 -1.309710 10 1 0 -0.035282 -1.287046 1.646790 11 1 0 -1.780859 -1.246950 2.121211 12 1 0 -1.316871 -2.412372 -0.136479 13 1 0 -2.960328 -1.057951 -1.488899 14 1 0 -1.668649 1.026944 2.287401 15 6 0 1.456885 1.127968 -0.231240 16 6 0 0.316997 0.719113 -1.093192 17 6 0 0.292112 -0.687914 -1.111727 18 6 0 1.412586 -1.150989 -0.241266 19 8 0 2.073666 -0.027495 0.291447 20 1 0 -0.055702 1.378299 -1.880280 21 1 0 -0.056210 -1.313810 -1.933532 22 8 0 1.852447 -2.239712 0.091375 23 8 0 1.943030 2.193914 0.110426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2179924 0.8737792 0.6723736 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 470.0116090225 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.009433 0.001393 -0.011194 Ang= 1.69 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) = -0.499706788798E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.002949735 0.006005366 0.000803169 2 6 -0.002581539 -0.001152331 0.002078413 3 6 -0.003667480 -0.001239133 -0.000372720 4 6 -0.003713168 -0.000570280 -0.003492860 5 6 -0.002533099 0.001060143 0.001994887 6 6 0.002272495 -0.004704984 0.000654592 7 1 0.001874610 0.001281853 -0.002192116 8 1 -0.000213213 -0.000303207 0.000527248 9 1 0.000252004 -0.000121158 -0.000866594 10 1 0.004272629 -0.001487770 0.002065136 11 1 0.001295868 0.001356416 0.000560815 12 1 -0.000522511 -0.000046014 0.000456465 13 1 0.000107759 -0.000039663 -0.000317806 14 1 -0.000544274 -0.000058264 -0.000267322 15 6 0.000339406 0.000403331 0.003031431 16 6 0.000716485 -0.002262320 -0.001335007 17 6 0.003488159 0.001975497 -0.003188853 18 6 -0.002209437 0.000380115 0.001122927 19 8 0.000517826 0.000174670 -0.001314647 20 1 0.000215001 0.000474818 0.000559556 21 1 -0.001589233 -0.001087509 0.000124470 22 8 -0.000382275 -0.000264302 -0.000316850 23 8 -0.000345747 0.000224725 -0.000314334 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005366 RMS 0.001847367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890270 RMS 0.000941896 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04857 0.00072 0.00667 0.00731 0.01130 Eigenvalues --- 0.01270 0.01877 0.01956 0.02351 0.02547 Eigenvalues --- 0.02762 0.02980 0.03402 0.03507 0.03815 Eigenvalues --- 0.04156 0.04690 0.05597 0.06358 0.07187 Eigenvalues --- 0.07516 0.08140 0.08471 0.09064 0.09688 Eigenvalues --- 0.10069 0.10406 0.10990 0.11322 0.11481 Eigenvalues --- 0.12205 0.13530 0.17738 0.17916 0.18702 Eigenvalues --- 0.19259 0.20151 0.22172 0.23356 0.25607 Eigenvalues --- 0.28562 0.31410 0.31880 0.34018 0.34488 Eigenvalues --- 0.35480 0.35762 0.36627 0.36801 0.37387 Eigenvalues --- 0.37662 0.44018 0.44377 0.47151 0.51512 Eigenvalues --- 0.56272 0.58088 0.64018 0.77088 0.83596 Eigenvalues --- 1.18361 1.21424 2.39147 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D59 D65 1 0.24443 -0.23880 -0.23248 -0.21765 0.20972 D52 D43 D66 A25 D31 1 -0.20425 -0.19961 0.19653 0.18249 0.17329 RFO step: Lambda0=1.673800232D-04 Lambda=-5.46858621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03769378 RMS(Int)= 0.00083823 Iteration 2 RMS(Cart)= 0.00105486 RMS(Int)= 0.00023974 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00023974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 -0.00389 0.00000 -0.00327 -0.00321 2.63237 R2 2.63783 0.00382 0.00000 0.00842 0.00849 2.64632 R3 2.07806 0.00000 0.00000 -0.00100 -0.00100 2.07706 R4 2.81949 -0.00195 0.00000 -0.00791 -0.00793 2.81156 R5 2.08312 -0.00046 0.00000 -0.00069 -0.00069 2.08243 R6 2.87690 -0.00020 0.00000 -0.00164 -0.00154 2.87537 R7 2.11583 0.00267 0.00000 0.01219 0.01245 2.12828 R8 2.12855 -0.00018 0.00000 -0.00148 -0.00148 2.12707 R9 2.81823 -0.00082 0.00000 -0.00337 -0.00341 2.81483 R10 2.11324 0.00386 0.00000 0.01810 0.01793 2.13117 R11 2.12581 -0.00001 0.00000 0.00010 0.00010 2.12591 R12 2.63311 -0.00241 0.00000 -0.00110 -0.00109 2.63202 R13 2.08227 0.00000 0.00000 0.00025 0.00025 2.08253 R14 2.07767 -0.00001 0.00000 -0.00030 -0.00030 2.07737 R15 4.71262 -0.00016 0.00000 0.02853 0.02864 4.74126 R16 4.50357 0.00212 0.00000 -0.03494 -0.03504 4.46854 R17 2.80894 -0.00042 0.00000 0.00320 0.00323 2.81217 R18 2.66493 -0.00041 0.00000 -0.00294 -0.00317 2.66176 R19 2.30617 0.00008 0.00000 0.00029 0.00029 2.30646 R20 2.65954 -0.00080 0.00000 0.00955 0.00969 2.66923 R21 2.06399 -0.00019 0.00000 0.00172 0.00172 2.06571 R22 2.82045 -0.00160 0.00000 -0.01172 -0.01167 2.80878 R23 2.06009 0.00172 0.00000 0.01130 0.01130 2.07140 R24 2.66113 0.00106 0.00000 0.00666 0.00637 2.66749 R25 2.30627 -0.00001 0.00000 -0.00034 -0.00034 2.30593 A1 2.06519 -0.00029 0.00000 -0.00732 -0.00739 2.05779 A2 2.10675 0.00004 0.00000 0.00489 0.00486 2.11161 A3 2.10076 0.00023 0.00000 0.00029 0.00031 2.10107 A4 2.08875 0.00026 0.00000 -0.01038 -0.01076 2.07799 A5 2.10708 -0.00025 0.00000 0.00019 0.00004 2.10712 A6 2.02558 0.00001 0.00000 -0.00098 -0.00099 2.02459 A7 1.97835 0.00087 0.00000 0.00406 0.00319 1.98154 A8 1.93416 0.00008 0.00000 0.00172 0.00163 1.93579 A9 1.87426 -0.00107 0.00000 -0.01158 -0.01136 1.86290 A10 1.91284 -0.00032 0.00000 -0.01274 -0.01199 1.90085 A11 1.90693 0.00009 0.00000 0.00302 0.00327 1.91020 A12 1.85251 0.00030 0.00000 0.01662 0.01642 1.86893 A13 1.98364 -0.00027 0.00000 -0.00354 -0.00394 1.97971 A14 1.91299 0.00017 0.00000 0.00194 0.00199 1.91499 A15 1.92368 0.00018 0.00000 -0.02005 -0.01971 1.90396 A16 1.90134 0.00105 0.00000 0.00928 0.00929 1.91063 A17 1.86199 -0.00130 0.00000 0.01085 0.01070 1.87269 A18 1.87671 0.00018 0.00000 0.00217 0.00214 1.87884 A19 2.08810 -0.00001 0.00000 0.00407 0.00376 2.09185 A20 2.02083 0.00037 0.00000 0.00295 0.00314 2.02397 A21 2.10877 -0.00028 0.00000 -0.00784 -0.00772 2.10104 A22 2.05976 0.00003 0.00000 0.00228 0.00219 2.06195 A23 2.10138 0.00009 0.00000 -0.00076 -0.00070 2.10068 A24 2.11003 -0.00011 0.00000 -0.00110 -0.00106 2.10897 A25 1.84563 0.00201 0.00000 -0.03440 -0.03460 1.81103 A26 1.60729 0.00148 0.00000 -0.00010 -0.00039 1.60690 A27 1.45730 0.00004 0.00000 0.06890 0.06855 1.52585 A28 1.61390 -0.00074 0.00000 -0.02783 -0.02789 1.58601 A29 1.90176 -0.00071 0.00000 -0.00061 -0.00083 1.90093 A30 2.35758 0.00006 0.00000 -0.01477 -0.01485 2.34274 A31 2.02381 0.00066 0.00000 0.01560 0.01554 2.03934 A32 1.87150 0.00074 0.00000 -0.00221 -0.00241 1.86908 A33 2.11012 -0.00062 0.00000 -0.01070 -0.01078 2.09933 A34 2.19921 0.00007 0.00000 -0.00045 -0.00054 2.19866 A35 1.86422 0.00005 0.00000 0.00178 0.00175 1.86598 A36 2.20133 0.00005 0.00000 -0.00486 -0.00476 2.19657 A37 2.09600 0.00026 0.00000 0.00485 0.00482 2.10082 A38 1.59447 0.00222 0.00000 -0.00409 -0.00408 1.59039 A39 1.60186 -0.00073 0.00000 -0.04621 -0.04668 1.55518 A40 1.52288 -0.00076 0.00000 0.05463 0.05506 1.57794 A41 1.90236 -0.00017 0.00000 0.00059 0.00040 1.90276 A42 2.35508 0.00016 0.00000 -0.00407 -0.00416 2.35092 A43 2.02575 0.00001 0.00000 0.00354 0.00362 2.02936 A44 1.88406 0.00014 0.00000 0.00159 0.00178 1.88584 A45 2.78075 -0.00072 0.00000 0.07356 0.07289 2.85364 A46 4.34278 -0.00095 0.00000 0.02011 0.02057 4.36335 D1 -0.59912 0.00053 0.00000 -0.02136 -0.02110 -0.62021 D2 2.92729 0.00047 0.00000 0.01226 0.01245 2.93974 D3 2.69703 0.00065 0.00000 -0.00573 -0.00558 2.69145 D4 -0.05975 0.00059 0.00000 0.02788 0.02796 -0.03179 D5 0.00127 -0.00003 0.00000 -0.00753 -0.00748 -0.00622 D6 -2.97587 -0.00010 0.00000 -0.01025 -0.01036 -2.98623 D7 2.98885 -0.00017 0.00000 -0.02267 -0.02248 2.96637 D8 0.01172 -0.00024 0.00000 -0.02540 -0.02535 -0.01363 D9 0.56765 -0.00002 0.00000 0.06311 0.06303 0.63068 D10 2.72683 0.00027 0.00000 0.05065 0.05084 2.77767 D11 -1.54026 0.00007 0.00000 0.06478 0.06478 -1.47548 D12 -2.94135 -0.00002 0.00000 0.03140 0.03139 -2.90996 D13 -0.78217 0.00026 0.00000 0.01893 0.01920 -0.76297 D14 1.23393 0.00006 0.00000 0.03306 0.03313 1.26706 D15 0.00669 -0.00034 0.00000 -0.06756 -0.06751 -0.06082 D16 2.13864 0.00095 0.00000 -0.05656 -0.05674 2.08189 D17 -2.08233 0.00138 0.00000 -0.06478 -0.06467 -2.14699 D18 -2.16410 -0.00083 0.00000 -0.06299 -0.06279 -2.22689 D19 -0.03215 0.00046 0.00000 -0.05200 -0.05202 -0.08418 D20 2.03006 0.00089 0.00000 -0.06021 -0.05994 1.97012 D21 2.09603 -0.00107 0.00000 -0.07750 -0.07757 2.01847 D22 -2.05520 0.00022 0.00000 -0.06650 -0.06680 -2.12200 D23 0.00702 0.00065 0.00000 -0.07471 -0.07472 -0.06771 D24 -0.69114 -0.00149 0.00000 -0.02833 -0.02836 -0.71950 D25 1.50517 -0.00055 0.00000 -0.03113 -0.03177 1.47340 D26 -2.72072 -0.00043 0.00000 -0.02491 -0.02508 -2.74581 D27 -0.57919 0.00091 0.00000 0.04258 0.04245 -0.53674 D28 2.93989 0.00072 0.00000 0.04659 0.04646 2.98635 D29 -2.71758 0.00011 0.00000 0.03565 0.03572 -2.68186 D30 0.80150 -0.00008 0.00000 0.03966 0.03972 0.84123 D31 1.54451 0.00006 0.00000 0.02278 0.02270 1.56721 D32 -1.21959 -0.00013 0.00000 0.02678 0.02670 -1.19289 D33 -1.35698 0.00056 0.00000 0.03947 0.03979 -1.31719 D34 0.53174 0.00058 0.00000 0.04653 0.04704 0.57878 D35 2.60187 0.00022 0.00000 0.05359 0.05376 2.65562 D36 0.61556 0.00023 0.00000 0.02246 0.02234 0.63790 D37 2.50428 0.00025 0.00000 0.02951 0.02959 2.53387 D38 -1.70877 -0.00011 0.00000 0.03658 0.03630 -1.67247 D39 2.23063 0.00142 0.00000 0.02893 0.02903 2.25965 D40 -2.16384 0.00145 0.00000 0.03598 0.03627 -2.12757 D41 -0.09371 0.00109 0.00000 0.04305 0.04299 -0.05072 D42 0.60016 -0.00072 0.00000 -0.00130 -0.00150 0.59867 D43 -2.70674 -0.00064 0.00000 0.00148 0.00143 -2.70531 D44 -2.93824 -0.00038 0.00000 -0.00297 -0.00315 -2.94139 D45 0.03804 -0.00030 0.00000 -0.00020 -0.00022 0.03782 D46 -0.01394 -0.00064 0.00000 0.05105 0.05072 0.03678 D47 -1.91376 0.00024 0.00000 0.05168 0.05075 -1.86301 D48 2.34748 -0.00050 0.00000 0.03354 0.03355 2.38103 D49 -1.49681 0.00005 0.00000 -0.04404 -0.04350 -1.54031 D50 2.08914 -0.00040 0.00000 -0.01732 -0.01707 2.07207 D51 -0.03351 0.00060 0.00000 0.02878 0.02884 -0.00467 D52 -2.73075 0.00015 0.00000 0.05550 0.05527 -2.67548 D53 3.11774 -0.00040 0.00000 -0.00234 -0.00211 3.11564 D54 0.42050 -0.00085 0.00000 0.02437 0.02433 0.44483 D55 1.61128 0.00051 0.00000 -0.00241 -0.00304 1.60824 D56 0.04082 -0.00117 0.00000 -0.02604 -0.02616 0.01466 D57 -3.10836 -0.00038 0.00000 -0.00177 -0.00148 -3.10984 D58 0.01285 0.00017 0.00000 -0.01948 -0.01952 -0.00667 D59 -2.61115 -0.00062 0.00000 -0.02482 -0.02495 -2.63610 D60 2.68099 0.00043 0.00000 -0.05134 -0.05129 2.62970 D61 0.05699 -0.00036 0.00000 -0.05668 -0.05672 0.00027 D62 1.62363 -0.00090 0.00000 -0.04619 -0.04669 1.57694 D63 0.01182 -0.00088 0.00000 0.00411 0.00410 0.01592 D64 -3.13283 0.00024 0.00000 0.02700 0.02683 -3.10600 D65 -1.99810 -0.00023 0.00000 -0.04462 -0.04496 -2.04306 D66 2.67327 -0.00022 0.00000 0.00567 0.00583 2.67910 D67 -0.47138 0.00090 0.00000 0.02857 0.02856 -0.44282 D68 -1.63934 -0.00084 0.00000 0.03411 0.03434 -1.60500 D69 -0.03280 0.00125 0.00000 0.01384 0.01393 -0.01887 D70 3.11120 0.00037 0.00000 -0.00419 -0.00407 3.10713 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.174644 0.001800 NO RMS Displacement 0.037509 0.001200 NO Predicted change in Energy=-2.252122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503879 2.442819 0.800940 2 6 0 0.729955 3.083745 0.886341 3 6 0 1.738810 2.582759 1.858352 4 6 0 1.735974 1.068856 2.010967 5 6 0 0.668958 0.395764 1.219034 6 6 0 -0.534448 1.053894 0.976994 7 1 0 2.774802 2.918768 1.571593 8 1 0 0.841853 4.134015 0.572089 9 1 0 -1.396326 2.978117 0.447264 10 1 0 2.742126 0.654607 1.714469 11 1 0 1.564951 0.808371 3.091930 12 1 0 0.721086 -0.704193 1.176174 13 1 0 -1.455281 0.488384 0.775211 14 1 0 1.498958 3.059740 2.849273 15 6 0 2.825384 2.636528 -0.920935 16 6 0 1.408012 2.184195 -0.952548 17 6 0 1.414936 0.783885 -0.767533 18 6 0 2.836783 0.372743 -0.631412 19 8 0 3.656922 1.518664 -0.713779 20 1 0 0.659585 2.754731 -1.508676 21 1 0 0.669751 0.081030 -1.157674 22 8 0 3.411887 -0.693993 -0.488823 23 8 0 3.377184 3.717421 -1.050826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392991 0.000000 3 C 2.483416 1.487811 0.000000 4 C 2.892902 2.517267 1.521578 0.000000 5 C 2.395994 2.709178 2.517192 1.489542 0.000000 6 C 1.400372 2.393162 2.877832 2.494823 1.392805 7 H 3.401497 2.162912 1.126238 2.166653 3.305212 8 H 2.173364 1.101973 2.205765 3.502145 3.797756 9 H 1.099133 2.173710 3.460716 3.987700 3.395523 10 H 3.816908 3.261187 2.178328 1.127765 2.147203 11 H 3.492866 3.277068 2.168040 1.124982 2.116788 12 H 3.397797 3.799020 3.507874 2.206939 1.102025 13 H 2.173855 3.394628 3.970115 3.471044 2.172084 14 H 2.930463 2.108328 1.125596 2.173144 3.231617 15 C 3.753181 2.803047 2.984622 3.498636 3.775005 16 C 2.607093 2.156493 2.858223 3.183388 2.908686 17 C 2.982285 2.914422 3.199392 2.811465 2.157213 18 C 4.182926 3.753909 3.505515 2.945933 2.850288 19 O 4.523351 3.684698 3.380430 3.364017 3.731567 20 H 2.604854 2.418534 3.539940 4.048292 3.606274 21 H 3.285061 3.632894 4.061766 3.486103 2.397456 22 O 5.180377 4.832715 4.364117 3.487875 3.409986 23 O 4.485120 3.340956 3.526336 4.368414 4.849759 6 7 8 9 10 6 C 0.000000 7 H 3.844793 0.000000 8 H 3.397837 2.492413 0.000000 9 H 2.173955 4.320410 2.522128 0.000000 10 H 3.382194 2.268900 4.125815 4.912361 0.000000 11 H 2.990103 2.868613 4.234665 4.524513 1.818456 12 H 2.169542 4.183294 4.877270 4.309774 2.494133 13 H 1.099296 4.943136 4.313781 2.511931 4.304423 14 H 3.415199 1.811110 2.602195 3.762842 2.935628 15 C 4.170772 2.508967 2.899307 4.451010 3.298530 16 C 2.962071 2.962938 2.539065 3.233279 3.351490 17 C 2.629901 3.446516 3.653270 3.767437 2.817531 18 C 3.796859 3.367390 4.424402 5.086328 2.364649 19 O 4.543381 2.821587 4.051929 5.386403 2.734929 20 H 3.239926 3.740201 2.503044 2.846467 4.374490 21 H 2.636924 4.464627 4.410033 3.903539 3.587887 22 O 4.558212 4.207521 5.571379 6.122056 2.668670 23 O 5.148524 2.806741 3.038964 5.057395 4.175044 11 12 13 14 15 11 H 0.000000 12 H 2.582650 0.000000 13 H 3.819867 2.513879 0.000000 14 H 2.265371 4.191842 4.431832 0.000000 15 C 4.586277 4.470609 5.080898 4.019078 0.000000 16 C 4.274966 3.653233 3.749583 3.902396 1.488136 17 C 3.862455 2.544366 3.271930 4.274092 2.333491 18 C 3.958612 2.983845 4.518161 4.596183 2.282252 19 O 4.400487 4.139099 5.423392 4.441516 1.408541 20 H 5.076769 4.379081 3.850341 4.448516 2.247242 21 H 4.403356 2.462936 2.901334 5.061218 3.351622 22 O 4.300008 3.164290 5.165764 5.375193 3.409263 23 O 5.376728 5.618279 6.092111 4.378476 1.220527 16 17 18 19 20 16 C 0.000000 17 C 1.412497 0.000000 18 C 2.329351 1.486343 0.000000 19 O 2.357443 2.359934 1.411576 0.000000 20 H 1.093129 2.236981 3.344197 3.338225 0.000000 21 H 2.238395 1.096137 2.249017 3.344700 2.696661 22 O 3.537587 2.499923 1.220246 2.237520 4.528682 23 O 2.497615 3.540665 3.413915 2.241961 2.919203 21 22 23 21 H 0.000000 22 O 2.927000 0.000000 23 O 4.534860 4.447204 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 -2.285472 0.718523 -0.668140 2 6 0 -1.353889 1.345887 0.155869 3 6 0 -1.008330 0.722222 1.461708 4 6 0 -0.978421 -0.798482 1.419729 5 6 0 -1.381229 -1.362604 0.101303 6 6 0 -2.301083 -0.681552 -0.692387 7 1 0 -0.014095 1.096676 1.835463 8 1 0 -1.168839 2.429109 0.073841 9 1 0 -2.875751 1.293721 -1.395333 10 1 0 0.053766 -1.166309 1.686464 11 1 0 -1.693585 -1.201899 2.188741 12 1 0 -1.230073 -2.446752 -0.026114 13 1 0 -2.913972 -1.217667 -1.430899 14 1 0 -1.787925 1.061481 2.199340 15 6 0 1.416297 1.150952 -0.225107 16 6 0 0.287933 0.702734 -1.085597 17 6 0 0.299505 -0.709713 -1.082942 18 6 0 1.440427 -1.131170 -0.228608 19 8 0 2.080808 0.017882 0.283386 20 1 0 -0.074105 1.340393 -1.896307 21 1 0 -0.053316 -1.356188 -1.894794 22 8 0 1.922874 -2.205684 0.090240 23 8 0 1.864252 2.241134 0.091954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187922 0.8795920 0.6737868 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 470.4498883743 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.013298 0.000328 -0.014132 Ang= 2.22 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) = -0.499251193363E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 -0.004347713 -0.007311345 0.000686879 2 6 0.002354835 0.001593296 -0.002366840 3 6 0.003802279 -0.000777045 -0.000514630 4 6 0.000373916 -0.001016390 -0.001121172 5 6 0.002846952 -0.001074049 -0.001395252 6 6 -0.003825437 0.006697809 0.000015580 7 1 -0.002073542 0.001320223 -0.000315714 8 1 -0.000231640 0.000554188 0.000347685 9 1 -0.000102894 -0.000010763 -0.000020400 10 1 -0.001604383 0.000425186 0.003323104 11 1 0.001449285 -0.000540017 0.000111137 12 1 -0.000013194 -0.000362970 0.000666061 13 1 0.000007381 0.000077152 -0.000277360 14 1 0.001086070 0.000012369 0.000456905 15 6 -0.001663483 -0.000939073 -0.001524949 16 6 -0.000220805 0.001062359 0.002112088 17 6 -0.003740236 -0.000804341 -0.000159135 18 6 0.000288356 0.000886865 -0.001627234 19 8 0.001184741 -0.000107687 0.000821760 20 1 0.000296872 -0.000461917 -0.000484884 21 1 0.001969060 0.001472479 -0.000485430 22 8 0.000795987 0.000367488 0.000621411 23 8 0.001367590 -0.001063817 0.001130392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007311345 RMS 0.001880453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005363454 RMS 0.000952177 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 33 34 36 37 38 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04604 0.00068 0.00758 0.00916 0.01131 Eigenvalues --- 0.01233 0.01835 0.02007 0.02367 0.02579 Eigenvalues --- 0.02830 0.02964 0.03372 0.03537 0.03813 Eigenvalues --- 0.03951 0.04690 0.05746 0.06417 0.07168 Eigenvalues --- 0.07630 0.08142 0.08356 0.08976 0.09661 Eigenvalues --- 0.10061 0.10330 0.10977 0.11321 0.11500 Eigenvalues --- 0.12350 0.13610 0.17536 0.17937 0.18724 Eigenvalues --- 0.19241 0.20234 0.22193 0.23570 0.25591 Eigenvalues --- 0.28627 0.31246 0.32035 0.34019 0.34525 Eigenvalues --- 0.35488 0.35833 0.36636 0.36850 0.37409 Eigenvalues --- 0.37700 0.44008 0.44606 0.47145 0.51523 Eigenvalues --- 0.56045 0.58008 0.64048 0.77055 0.83778 Eigenvalues --- 1.18360 1.21414 2.40488 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D65 D43 1 0.25794 -0.23660 -0.21612 0.20629 -0.19707 D9 D52 D11 D59 A25 1 -0.19654 -0.19502 -0.19368 -0.18599 0.18326 RFO step: Lambda0=1.287944705D-04 Lambda=-5.00820868D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01526479 RMS(Int)= 0.00017292 Iteration 2 RMS(Cart)= 0.00020414 RMS(Int)= 0.00005798 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 0.00486 0.00000 0.00093 0.00094 2.63331 R2 2.64632 -0.00536 0.00000 -0.00497 -0.00495 2.64137 R3 2.07706 0.00008 0.00000 0.00068 0.00068 2.07773 R4 2.81156 0.00278 0.00000 0.00406 0.00403 2.81559 R5 2.08243 0.00041 0.00000 0.00020 0.00020 2.08263 R6 2.87537 0.00076 0.00000 0.00158 0.00159 2.87696 R7 2.12828 -0.00172 0.00000 -0.00244 -0.00237 2.12591 R8 2.12707 0.00018 0.00000 0.00049 0.00049 2.12756 R9 2.81483 0.00103 0.00000 0.00015 0.00015 2.81498 R10 2.13117 -0.00244 0.00000 -0.01106 -0.01111 2.12006 R11 2.12591 0.00001 0.00000 0.00030 0.00030 2.12621 R12 2.63202 0.00392 0.00000 0.00043 0.00045 2.63247 R13 2.08253 0.00034 0.00000 0.00028 0.00028 2.08281 R14 2.07737 0.00001 0.00000 0.00025 0.00025 2.07762 R15 4.74126 -0.00125 0.00000 -0.02563 -0.02562 4.71564 R16 4.46854 0.00093 0.00000 0.02565 0.02564 4.49418 R17 2.81217 -0.00004 0.00000 -0.00046 -0.00046 2.81171 R18 2.66176 -0.00059 0.00000 0.00211 0.00210 2.66386 R19 2.30646 -0.00044 0.00000 0.00025 0.00025 2.30671 R20 2.66923 -0.00022 0.00000 -0.00692 -0.00691 2.66232 R21 2.06571 -0.00020 0.00000 -0.00104 -0.00104 2.06468 R22 2.80878 0.00157 0.00000 0.00655 0.00656 2.81534 R23 2.07140 -0.00211 0.00000 -0.00488 -0.00488 2.06652 R24 2.66749 -0.00066 0.00000 -0.00389 -0.00395 2.66354 R25 2.30593 0.00013 0.00000 0.00024 0.00024 2.30617 A1 2.05779 0.00026 0.00000 0.00439 0.00436 2.06215 A2 2.11161 -0.00008 0.00000 -0.00314 -0.00313 2.10848 A3 2.10107 -0.00019 0.00000 -0.00113 -0.00110 2.09997 A4 2.07799 -0.00004 0.00000 0.00719 0.00705 2.08505 A5 2.10712 -0.00011 0.00000 -0.00175 -0.00176 2.10536 A6 2.02459 -0.00003 0.00000 -0.00031 -0.00027 2.02432 A7 1.98154 -0.00090 0.00000 -0.00187 -0.00210 1.97944 A8 1.93579 0.00080 0.00000 -0.00179 -0.00176 1.93403 A9 1.86290 0.00042 0.00000 0.00735 0.00741 1.87031 A10 1.90085 0.00047 0.00000 0.00667 0.00681 1.90766 A11 1.91020 -0.00003 0.00000 -0.00182 -0.00175 1.90845 A12 1.86893 -0.00079 0.00000 -0.00918 -0.00923 1.85970 A13 1.97971 -0.00020 0.00000 0.00386 0.00377 1.98347 A14 1.91499 -0.00020 0.00000 -0.00179 -0.00177 1.91322 A15 1.90396 0.00110 0.00000 0.00740 0.00745 1.91142 A16 1.91063 0.00085 0.00000 -0.00198 -0.00198 1.90865 A17 1.87269 -0.00081 0.00000 -0.00062 -0.00066 1.87203 A18 1.87884 -0.00080 0.00000 -0.00741 -0.00739 1.87145 A19 2.09185 0.00050 0.00000 -0.00156 -0.00165 2.09020 A20 2.02397 -0.00065 0.00000 -0.00233 -0.00227 2.02170 A21 2.10104 -0.00006 0.00000 0.00211 0.00213 2.10317 A22 2.06195 0.00003 0.00000 -0.00007 -0.00009 2.06186 A23 2.10068 -0.00018 0.00000 -0.00019 -0.00017 2.10051 A24 2.10897 0.00010 0.00000 0.00020 0.00021 2.10918 A25 1.81103 0.00070 0.00000 0.02340 0.02341 1.83445 A26 1.60690 0.00023 0.00000 -0.00576 -0.00581 1.60109 A27 1.52585 -0.00029 0.00000 -0.01131 -0.01134 1.51452 A28 1.58601 -0.00053 0.00000 -0.00009 0.00000 1.58602 A29 1.90093 0.00089 0.00000 0.00046 0.00044 1.90137 A30 2.34274 0.00076 0.00000 0.01206 0.01203 2.35476 A31 2.03934 -0.00164 0.00000 -0.01221 -0.01229 2.02705 A32 1.86908 -0.00025 0.00000 0.00172 0.00171 1.87079 A33 2.09933 -0.00008 0.00000 0.00273 0.00272 2.10206 A34 2.19866 -0.00001 0.00000 -0.00040 -0.00039 2.19827 A35 1.86598 -0.00050 0.00000 -0.00124 -0.00125 1.86472 A36 2.19657 0.00025 0.00000 -0.00082 -0.00081 2.19576 A37 2.10082 0.00006 0.00000 -0.00240 -0.00243 2.09840 A38 1.59039 0.00053 0.00000 -0.00185 -0.00184 1.58855 A39 1.55518 0.00007 0.00000 0.02984 0.02975 1.58493 A40 1.57794 -0.00045 0.00000 -0.03038 -0.03030 1.54765 A41 1.90276 0.00036 0.00000 0.00088 0.00084 1.90360 A42 2.35092 0.00041 0.00000 0.00129 0.00114 2.35206 A43 2.02936 -0.00077 0.00000 -0.00197 -0.00185 2.02752 A44 1.88584 -0.00050 0.00000 -0.00159 -0.00157 1.88426 A45 2.85364 -0.00065 0.00000 -0.03148 -0.03159 2.82205 A46 4.36335 -0.00063 0.00000 -0.00624 -0.00612 4.35722 D1 -0.62021 -0.00032 0.00000 0.01501 0.01510 -0.60512 D2 2.93974 0.00018 0.00000 0.00116 0.00123 2.94097 D3 2.69145 -0.00023 0.00000 0.01432 0.01437 2.70581 D4 -0.03179 0.00027 0.00000 0.00047 0.00050 -0.03129 D5 -0.00622 -0.00004 0.00000 0.00260 0.00262 -0.00360 D6 -2.98623 0.00028 0.00000 0.00297 0.00294 -2.98329 D7 2.96637 -0.00012 0.00000 0.00308 0.00314 2.96952 D8 -0.01363 0.00020 0.00000 0.00345 0.00346 -0.01018 D9 0.63068 0.00002 0.00000 -0.03580 -0.03581 0.59487 D10 2.77767 0.00059 0.00000 -0.02977 -0.02974 2.74794 D11 -1.47548 0.00031 0.00000 -0.03742 -0.03742 -1.51290 D12 -2.90996 -0.00048 0.00000 -0.02304 -0.02302 -2.93299 D13 -0.76297 0.00009 0.00000 -0.01701 -0.01695 -0.77992 D14 1.26706 -0.00018 0.00000 -0.02467 -0.02464 1.24243 D15 -0.06082 0.00010 0.00000 0.03422 0.03424 -0.02658 D16 2.08189 0.00092 0.00000 0.03305 0.03300 2.11490 D17 -2.14699 0.00049 0.00000 0.02738 0.02739 -2.11960 D18 -2.22689 -0.00066 0.00000 0.03282 0.03285 -2.19404 D19 -0.08418 0.00016 0.00000 0.03164 0.03162 -0.05256 D20 1.97012 -0.00027 0.00000 0.02598 0.02601 1.99613 D21 2.01847 0.00003 0.00000 0.04107 0.04106 2.05952 D22 -2.12200 0.00085 0.00000 0.03989 0.03982 -2.08218 D23 -0.06771 0.00042 0.00000 0.03423 0.03421 -0.03349 D24 -0.71950 0.00025 0.00000 0.00627 0.00631 -0.71319 D25 1.47340 0.00000 0.00000 0.00741 0.00728 1.48068 D26 -2.74581 -0.00022 0.00000 0.00373 0.00369 -2.74211 D27 -0.53674 -0.00050 0.00000 -0.01761 -0.01765 -0.55439 D28 2.98635 0.00008 0.00000 -0.01319 -0.01324 2.97311 D29 -2.68186 -0.00074 0.00000 -0.01653 -0.01652 -2.69838 D30 0.84123 -0.00016 0.00000 -0.01211 -0.01211 0.82912 D31 1.56721 0.00019 0.00000 -0.00639 -0.00640 1.56081 D32 -1.19289 0.00078 0.00000 -0.00197 -0.00199 -1.19488 D33 -1.31719 0.00016 0.00000 -0.01206 -0.01199 -1.32918 D34 0.57878 0.00051 0.00000 -0.01830 -0.01820 0.56058 D35 2.65562 -0.00047 0.00000 -0.01915 -0.01920 2.63642 D36 0.63790 0.00023 0.00000 -0.00256 -0.00259 0.63531 D37 2.53387 0.00058 0.00000 -0.00881 -0.00880 2.52507 D38 -1.67247 -0.00041 0.00000 -0.00965 -0.00980 -1.68227 D39 2.25965 0.00069 0.00000 0.00053 0.00058 2.26023 D40 -2.12757 0.00104 0.00000 -0.00572 -0.00563 -2.13320 D41 -0.05072 0.00005 0.00000 -0.00656 -0.00664 -0.05736 D42 0.59867 0.00071 0.00000 -0.00250 -0.00256 0.59611 D43 -2.70531 0.00036 0.00000 -0.00291 -0.00292 -2.70823 D44 -2.94139 -0.00002 0.00000 -0.00814 -0.00820 -2.94959 D45 0.03782 -0.00036 0.00000 -0.00855 -0.00856 0.02926 D46 0.03678 0.00105 0.00000 -0.01290 -0.01293 0.02385 D47 -1.86301 0.00017 0.00000 -0.01331 -0.01341 -1.87642 D48 2.38103 0.00179 0.00000 -0.00115 -0.00120 2.37984 D49 -1.54031 -0.00029 0.00000 0.01333 0.01340 -1.52691 D50 2.07207 0.00034 0.00000 0.00594 0.00595 2.07802 D51 -0.00467 -0.00050 0.00000 -0.00059 -0.00056 -0.00524 D52 -2.67548 0.00013 0.00000 -0.00797 -0.00801 -2.68349 D53 3.11564 0.00016 0.00000 0.01798 0.01810 3.13373 D54 0.44483 0.00078 0.00000 0.01060 0.01065 0.45548 D55 1.60824 0.00041 0.00000 -0.01682 -0.01694 1.59131 D56 0.01466 0.00029 0.00000 -0.00684 -0.00689 0.00777 D57 -3.10984 -0.00026 0.00000 -0.02206 -0.02191 -3.13175 D58 -0.00667 0.00049 0.00000 0.00738 0.00737 0.00069 D59 -2.63610 0.00089 0.00000 0.01690 0.01686 -2.61924 D60 2.62970 -0.00021 0.00000 0.01645 0.01647 2.64617 D61 0.00027 0.00019 0.00000 0.02596 0.02596 0.02623 D62 1.57694 -0.00006 0.00000 0.01912 0.01901 1.59595 D63 0.01592 -0.00032 0.00000 -0.01182 -0.01185 0.00407 D64 -3.10600 -0.00016 0.00000 -0.02541 -0.02543 -3.13143 D65 -2.04306 -0.00036 0.00000 0.01077 0.01070 -2.03236 D66 2.67910 -0.00062 0.00000 -0.02017 -0.02016 2.65894 D67 -0.44282 -0.00046 0.00000 -0.03376 -0.03374 -0.47656 D68 -1.60500 -0.00056 0.00000 0.00317 0.00318 -1.60182 D69 -0.01887 0.00002 0.00000 0.01149 0.01152 -0.00735 D70 3.10713 -0.00010 0.00000 0.02229 0.02229 3.12942 Item Value Threshold Converged? Maximum Force 0.005363 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.086623 0.001800 NO RMS Displacement 0.015307 0.001200 NO Predicted change in Energy=-1.929546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508411 2.439930 0.807080 2 6 0 0.723721 3.084562 0.897107 3 6 0 1.748348 2.576957 1.852311 4 6 0 1.725312 1.063583 2.016421 5 6 0 0.661353 0.392276 1.218732 6 6 0 -0.540755 1.052686 0.975090 7 1 0 2.779768 2.901667 1.541946 8 1 0 0.830519 4.137222 0.588762 9 1 0 -1.400709 2.977357 0.455149 10 1 0 2.724864 0.638906 1.735036 11 1 0 1.545713 0.805336 3.096696 12 1 0 0.713450 -0.707921 1.178204 13 1 0 -1.461262 0.489079 0.765904 14 1 0 1.544797 3.063138 2.847172 15 6 0 2.824032 2.642279 -0.939553 16 6 0 1.408434 2.184691 -0.962290 17 6 0 1.418852 0.789136 -0.769562 18 6 0 2.845306 0.383830 -0.626391 19 8 0 3.661651 1.528304 -0.728433 20 1 0 0.652494 2.750735 -1.511728 21 1 0 0.682886 0.083219 -1.164403 22 8 0 3.424230 -0.676546 -0.453873 23 8 0 3.383392 3.720419 -1.060954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393487 0.000000 3 C 2.490833 1.489946 0.000000 4 C 2.889006 2.518016 1.522420 0.000000 5 C 2.393886 2.712145 2.521073 1.489621 0.000000 6 C 1.397755 2.394472 2.886678 2.493903 1.393042 7 H 3.400787 2.162544 1.124985 2.171533 3.299878 8 H 2.172832 1.102079 2.207577 3.505157 3.801329 9 H 1.099490 2.172561 3.468276 3.983982 3.393789 10 H 3.815608 3.269240 2.173333 1.121888 2.141372 11 H 3.483341 3.272420 2.174441 1.125140 2.116473 12 H 3.397005 3.802899 3.509396 2.205607 1.102175 13 H 2.171506 3.395275 3.980090 3.471038 2.172538 14 H 2.960748 2.115981 1.125856 2.172775 3.250506 15 C 3.767871 2.824932 2.992635 3.526648 3.794454 16 C 2.621090 2.176225 2.862061 3.198439 2.920228 17 C 2.987518 2.920611 3.190468 2.816193 2.164397 18 C 4.186861 3.757142 3.486701 2.949730 2.859055 19 O 4.536329 3.700777 3.379443 3.391106 3.752838 20 H 2.611737 2.432899 3.542295 4.055275 3.608021 21 H 3.295455 3.641366 4.056415 3.487895 2.403188 22 O 5.173789 4.823258 4.325777 3.466515 3.401981 23 O 4.502814 3.363356 3.531003 4.390699 4.866518 6 7 8 9 10 6 C 0.000000 7 H 3.842646 0.000000 8 H 3.397647 2.496944 0.000000 9 H 2.171225 4.320097 2.518236 0.000000 10 H 3.378313 2.271648 4.140134 4.911906 0.000000 11 H 2.985924 2.886996 4.231159 4.514072 1.808926 12 H 2.171180 4.175058 4.882270 4.309727 2.483907 13 H 1.099430 4.940563 4.311912 2.508339 4.299456 14 H 3.449077 1.804118 2.600820 3.795410 2.916557 15 C 4.185027 2.495411 2.923132 4.461603 3.343167 16 C 2.972240 2.943775 2.559712 3.244801 3.376094 17 C 2.636916 3.414374 3.660719 3.773347 2.828648 18 C 3.804933 3.323475 4.429889 5.091635 2.378215 19 O 4.559432 2.796152 4.069001 5.397046 2.781596 20 H 3.239055 3.724648 2.523113 2.852297 4.392723 21 H 2.648508 4.434511 4.419313 3.916676 3.589597 22 O 4.555577 4.147557 5.566578 6.120242 2.647801 23 O 5.163449 2.794602 3.067972 5.073295 4.212712 11 12 13 14 15 11 H 0.000000 12 H 2.581321 0.000000 13 H 3.817658 2.516381 0.000000 14 H 2.271548 4.206836 4.471448 0.000000 15 C 4.615166 4.490355 5.090049 4.019061 0.000000 16 C 4.289152 3.664958 3.754585 3.911810 1.487892 17 C 3.868372 2.555888 3.277613 4.274074 2.331859 18 C 3.965852 2.998881 4.527261 4.575549 2.280157 19 O 4.430743 4.162674 5.436660 4.429643 1.409651 20 H 5.081337 4.381980 3.843261 4.460247 2.248271 21 H 4.407140 2.472780 2.913448 5.071049 3.344226 22 O 4.281511 3.164330 5.168614 5.330516 3.407450 23 O 5.400076 5.634945 6.103248 4.368741 1.220659 16 17 18 19 20 16 C 0.000000 17 C 1.408838 0.000000 18 C 2.328203 1.489813 0.000000 19 O 2.358500 2.361823 1.409487 0.000000 20 H 1.092581 2.232932 3.345816 3.341095 0.000000 21 H 2.232365 1.093555 2.248529 3.339368 2.690205 22 O 3.536749 2.503882 1.220374 2.234528 4.532971 23 O 2.503729 3.540727 3.407522 2.234584 2.932796 21 22 23 21 H 0.000000 22 O 2.932074 0.000000 23 O 4.531298 4.438864 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 -2.282780 0.755849 -0.653654 2 6 0 -1.343927 1.362191 0.178638 3 6 0 -0.982787 0.713872 1.470612 4 6 0 -1.000104 -0.807235 1.409807 5 6 0 -1.408847 -1.347495 0.083149 6 6 0 -2.317659 -0.640666 -0.701082 7 1 0 0.027811 1.060446 1.822986 8 1 0 -1.149646 2.444886 0.110780 9 1 0 -2.866375 1.350328 -1.371212 10 1 0 0.013544 -1.206503 1.677640 11 1 0 -1.726866 -1.205585 2.170776 12 1 0 -1.276338 -2.432925 -0.054955 13 1 0 -2.936210 -1.155802 -1.449931 14 1 0 -1.727881 1.064964 2.238155 15 6 0 1.441951 1.136805 -0.231633 16 6 0 0.301836 0.709729 -1.086949 17 6 0 0.289557 -0.699049 -1.091396 18 6 0 1.425065 -1.143286 -0.235348 19 8 0 2.092231 -0.009040 0.269656 20 1 0 -0.061434 1.356913 -1.888772 21 1 0 -0.064611 -1.333215 -1.908869 22 8 0 1.877558 -2.226587 0.097851 23 8 0 1.909483 2.212152 0.107560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197847 0.8754669 0.6721372 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 470.1588209603 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.004279 -0.000546 0.007532 Ang= -0.99 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) = -0.501343371549E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950659 -0.000859566 0.000148675 2 6 0.000596553 0.000408390 0.000058801 3 6 0.000803915 -0.000942056 -0.000866995 4 6 -0.001081269 0.000116797 -0.001154613 5 6 0.000179956 -0.000020298 0.000454394 6 6 -0.001340408 0.001142622 0.000447918 7 1 -0.001237227 0.000894498 -0.000835440 8 1 -0.000046729 0.000111166 0.000178418 9 1 -0.000010926 0.000025033 -0.000067352 10 1 0.001905414 -0.000841246 0.001954602 11 1 0.000783381 0.000270008 0.000234952 12 1 -0.000031189 -0.000085833 0.000119494 13 1 0.000058888 -0.000025414 -0.000299602 14 1 0.000220431 -0.000009862 0.000032747 15 6 -0.000097912 -0.000067086 0.000764202 16 6 0.000366529 0.001478015 0.000360010 17 6 0.000142069 -0.001269318 -0.001828569 18 6 -0.000838500 0.000115213 -0.000319417 19 8 0.000164659 -0.000113086 0.000511767 20 1 0.000097499 0.000150445 0.000061067 21 1 0.000411553 0.000124450 -0.000049002 22 8 0.000217712 -0.000037356 -0.000027501 23 8 -0.000313740 -0.000565515 0.000121445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954602 RMS 0.000686612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434942 RMS 0.000460596 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 34 36 37 38 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05007 -0.00029 0.00694 0.00957 0.01107 Eigenvalues --- 0.01253 0.01807 0.02002 0.02369 0.02564 Eigenvalues --- 0.02845 0.02915 0.03326 0.03484 0.03776 Eigenvalues --- 0.03990 0.04708 0.05779 0.06429 0.07164 Eigenvalues --- 0.07604 0.08160 0.08361 0.08997 0.09670 Eigenvalues --- 0.10074 0.10377 0.10983 0.11320 0.11493 Eigenvalues --- 0.12356 0.13535 0.17469 0.17942 0.18738 Eigenvalues --- 0.19242 0.20220 0.22270 0.23571 0.25587 Eigenvalues --- 0.28733 0.31225 0.32062 0.34028 0.34523 Eigenvalues --- 0.35490 0.35875 0.36638 0.36885 0.37424 Eigenvalues --- 0.37781 0.44032 0.44664 0.47154 0.51541 Eigenvalues --- 0.55718 0.58042 0.64074 0.77034 0.83759 Eigenvalues --- 1.18358 1.21388 2.38987 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D65 D52 1 0.25955 -0.24230 -0.21629 0.21121 -0.20938 D43 D59 D11 D9 A25 1 -0.19615 -0.19213 -0.18891 -0.18878 0.18609 RFO step: Lambda0=1.235686591D-06 Lambda=-4.56352811D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.06344739 RMS(Int)= 0.00239546 Iteration 2 RMS(Cart)= 0.00309563 RMS(Int)= 0.00082135 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00082134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 0.00094 0.00000 0.00240 0.00256 2.63587 R2 2.64137 -0.00070 0.00000 0.00012 0.00037 2.64174 R3 2.07773 0.00004 0.00000 0.00006 0.00006 2.07779 R4 2.81559 0.00013 0.00000 -0.00597 -0.00603 2.80956 R5 2.08263 0.00005 0.00000 0.00100 0.00100 2.08362 R6 2.87696 0.00001 0.00000 0.00070 0.00148 2.87844 R7 2.12591 -0.00085 0.00000 0.00751 0.00744 2.13335 R8 2.12756 -0.00002 0.00000 0.00004 0.00004 2.12760 R9 2.81498 0.00036 0.00000 -0.00227 -0.00240 2.81257 R10 2.12006 0.00143 0.00000 0.01958 0.02036 2.14042 R11 2.12621 0.00004 0.00000 0.00111 0.00111 2.12732 R12 2.63247 0.00125 0.00000 0.00601 0.00609 2.63856 R13 2.08281 0.00008 0.00000 0.00059 0.00059 2.08340 R14 2.07762 0.00002 0.00000 -0.00073 -0.00073 2.07689 R15 4.71564 -0.00075 0.00000 -0.11116 -0.11074 4.60490 R16 4.49418 0.00135 0.00000 0.09174 0.09138 4.58556 R17 2.81171 -0.00060 0.00000 -0.00641 -0.00638 2.80533 R18 2.66386 -0.00001 0.00000 0.00022 -0.00103 2.66283 R19 2.30671 -0.00066 0.00000 -0.00025 -0.00025 2.30646 R20 2.66232 0.00119 0.00000 0.01598 0.01592 2.67823 R21 2.06468 -0.00002 0.00000 -0.00070 -0.00070 2.06398 R22 2.81534 -0.00031 0.00000 -0.00616 -0.00624 2.80910 R23 2.06652 -0.00034 0.00000 0.00184 0.00184 2.06836 R24 2.66354 0.00011 0.00000 0.00196 0.00154 2.66508 R25 2.30617 0.00013 0.00000 0.00052 0.00052 2.30669 A1 2.06215 -0.00005 0.00000 -0.00189 -0.00216 2.05999 A2 2.10848 -0.00001 0.00000 -0.00293 -0.00279 2.10568 A3 2.09997 0.00007 0.00000 0.00468 0.00482 2.10479 A4 2.08505 0.00005 0.00000 0.00875 0.00819 2.09323 A5 2.10536 -0.00011 0.00000 -0.00376 -0.00348 2.10188 A6 2.02432 -0.00002 0.00000 -0.00364 -0.00337 2.02095 A7 1.97944 0.00025 0.00000 0.00599 0.00433 1.98377 A8 1.93403 0.00019 0.00000 0.00549 0.00511 1.93914 A9 1.87031 -0.00033 0.00000 -0.00335 -0.00296 1.86734 A10 1.90766 0.00008 0.00000 -0.00071 0.00060 1.90826 A11 1.90845 0.00002 0.00000 -0.00305 -0.00263 1.90582 A12 1.85970 -0.00026 0.00000 -0.00526 -0.00531 1.85439 A13 1.98347 -0.00035 0.00000 -0.00726 -0.00915 1.97433 A14 1.91322 0.00011 0.00000 0.01075 0.01150 1.92472 A15 1.91142 0.00062 0.00000 -0.01402 -0.01340 1.89802 A16 1.90865 0.00074 0.00000 0.01258 0.01323 1.92188 A17 1.87203 -0.00091 0.00000 0.00601 0.00614 1.87816 A18 1.87145 -0.00023 0.00000 -0.00849 -0.00884 1.86261 A19 2.09020 0.00024 0.00000 -0.01024 -0.01112 2.07908 A20 2.02170 -0.00013 0.00000 0.00317 0.00327 2.02497 A21 2.10317 -0.00013 0.00000 -0.00535 -0.00519 2.09799 A22 2.06186 -0.00012 0.00000 -0.00397 -0.00433 2.05754 A23 2.10051 0.00005 0.00000 0.00405 0.00424 2.10475 A24 2.10918 0.00005 0.00000 -0.00037 -0.00019 2.10899 A25 1.83445 0.00141 0.00000 0.02788 0.02475 1.85920 A26 1.60109 0.00094 0.00000 0.01300 0.01305 1.61413 A27 1.51452 -0.00020 0.00000 -0.10409 -0.10601 1.40851 A28 1.58602 -0.00061 0.00000 0.09318 0.09507 1.68108 A29 1.90137 0.00010 0.00000 -0.00015 -0.00028 1.90109 A30 2.35476 -0.00014 0.00000 -0.01382 -0.01549 2.33927 A31 2.02705 0.00004 0.00000 0.01389 0.01518 2.04222 A32 1.87079 -0.00016 0.00000 0.00134 0.00132 1.87211 A33 2.10206 -0.00014 0.00000 0.00170 0.00152 2.10358 A34 2.19827 0.00019 0.00000 0.00322 0.00363 2.20191 A35 1.86472 -0.00003 0.00000 -0.00496 -0.00531 1.85942 A36 2.19576 0.00030 0.00000 -0.00767 -0.00743 2.18833 A37 2.09840 -0.00014 0.00000 -0.00557 -0.00577 2.09263 A38 1.58855 0.00143 0.00000 0.02738 0.02614 1.61469 A39 1.58493 -0.00079 0.00000 0.08295 0.08139 1.66631 A40 1.54765 -0.00036 0.00000 -0.08987 -0.08809 1.45955 A41 1.90360 -0.00014 0.00000 0.00323 0.00316 1.90676 A42 2.35206 0.00019 0.00000 -0.00112 -0.00130 2.35076 A43 2.02752 -0.00005 0.00000 -0.00210 -0.00185 2.02566 A44 1.88426 0.00022 0.00000 0.00050 0.00088 1.88514 A45 2.82205 -0.00089 0.00000 -0.15866 -0.16035 2.66169 A46 4.35722 -0.00085 0.00000 0.04610 0.04464 4.40187 D1 -0.60512 0.00007 0.00000 0.00037 0.00046 -0.60466 D2 2.94097 0.00030 0.00000 -0.00264 -0.00260 2.93837 D3 2.70581 0.00001 0.00000 0.00080 0.00085 2.70666 D4 -0.03129 0.00024 0.00000 -0.00221 -0.00221 -0.03350 D5 -0.00360 -0.00007 0.00000 0.02398 0.02397 0.02037 D6 -2.98329 0.00011 0.00000 0.02597 0.02594 -2.95735 D7 2.96952 -0.00002 0.00000 0.02278 0.02281 2.99232 D8 -0.01018 0.00016 0.00000 0.02478 0.02478 0.01460 D9 0.59487 0.00014 0.00000 -0.06982 -0.07008 0.52480 D10 2.74794 0.00057 0.00000 -0.06210 -0.06206 2.68587 D11 -1.51290 0.00018 0.00000 -0.06739 -0.06741 -1.58031 D12 -2.93299 -0.00010 0.00000 -0.06714 -0.06734 -3.00033 D13 -0.77992 0.00034 0.00000 -0.05942 -0.05932 -0.83925 D14 1.24243 -0.00005 0.00000 -0.06471 -0.06467 1.17776 D15 -0.02658 -0.00019 0.00000 0.10823 0.10823 0.08164 D16 2.11490 0.00060 0.00000 0.12751 0.12760 2.24250 D17 -2.11960 0.00075 0.00000 0.11529 0.11569 -2.00391 D18 -2.19404 -0.00068 0.00000 0.09730 0.09793 -2.09611 D19 -0.05256 0.00012 0.00000 0.11658 0.11730 0.06475 D20 1.99613 0.00027 0.00000 0.10437 0.10539 2.10152 D21 2.05952 -0.00043 0.00000 0.10574 0.10544 2.16496 D22 -2.08218 0.00036 0.00000 0.12502 0.12481 -1.95737 D23 -0.03349 0.00052 0.00000 0.11281 0.11290 0.07940 D24 -0.71319 -0.00067 0.00000 0.07388 0.07386 -0.63933 D25 1.48068 -0.00017 0.00000 0.08491 0.08350 1.56418 D26 -2.74211 -0.00024 0.00000 0.07801 0.07778 -2.66433 D27 -0.55439 0.00011 0.00000 -0.09138 -0.09114 -0.64553 D28 2.97311 0.00018 0.00000 -0.05671 -0.05652 2.91659 D29 -2.69838 -0.00034 0.00000 -0.10964 -0.10956 -2.80794 D30 0.82912 -0.00027 0.00000 -0.07497 -0.07494 0.75418 D31 1.56081 0.00003 0.00000 -0.10939 -0.10941 1.45140 D32 -1.19488 0.00011 0.00000 -0.07472 -0.07479 -1.26966 D33 -1.32918 0.00013 0.00000 -0.06096 -0.06040 -1.38958 D34 0.56058 0.00028 0.00000 -0.07254 -0.07074 0.48984 D35 2.63642 -0.00017 0.00000 -0.07106 -0.07071 2.56571 D36 0.63531 -0.00016 0.00000 -0.04626 -0.04638 0.58893 D37 2.52507 -0.00001 0.00000 -0.05783 -0.05672 2.46835 D38 -1.68227 -0.00045 0.00000 -0.05635 -0.05668 -1.73896 D39 2.26023 0.00076 0.00000 -0.06094 -0.06109 2.19914 D40 -2.13320 0.00091 0.00000 -0.07252 -0.07143 -2.20463 D41 -0.05736 0.00046 0.00000 -0.07104 -0.07140 -0.12875 D42 0.59611 0.00007 0.00000 0.02165 0.02149 0.61760 D43 -2.70823 -0.00011 0.00000 0.02007 0.01995 -2.68828 D44 -2.94959 0.00000 0.00000 -0.01284 -0.01281 -2.96240 D45 0.02926 -0.00018 0.00000 -0.01442 -0.01435 0.01491 D46 0.02385 0.00025 0.00000 -0.10333 -0.10469 -0.08084 D47 -1.87642 0.00020 0.00000 -0.10122 -0.10290 -1.97932 D48 2.37984 0.00012 0.00000 -0.11109 -0.10782 2.27202 D49 -1.52691 -0.00021 0.00000 0.08816 0.09022 -1.43670 D50 2.07802 -0.00006 0.00000 0.07532 0.07664 2.15466 D51 -0.00524 -0.00010 0.00000 -0.01745 -0.01741 -0.02264 D52 -2.68349 0.00006 0.00000 -0.03029 -0.03098 -2.71447 D53 3.13373 -0.00028 0.00000 -0.05552 -0.05445 3.07928 D54 0.45548 -0.00013 0.00000 -0.06835 -0.06803 0.38745 D55 1.59131 0.00068 0.00000 -0.01266 -0.01350 1.57781 D56 0.00777 -0.00024 0.00000 0.00922 0.00896 0.01674 D57 -3.13175 -0.00009 0.00000 0.03929 0.03890 -3.09285 D58 0.00069 0.00037 0.00000 0.01801 0.01820 0.01890 D59 -2.61924 0.00018 0.00000 0.05452 0.05394 -2.56530 D60 2.64617 0.00009 0.00000 0.03119 0.03199 2.67816 D61 0.02623 -0.00011 0.00000 0.06770 0.06773 0.09396 D62 1.59595 -0.00088 0.00000 0.08436 0.08230 1.67826 D63 0.00407 -0.00054 0.00000 -0.01298 -0.01333 -0.00926 D64 -3.13143 0.00002 0.00000 -0.01506 -0.01579 3.13596 D65 -2.03236 -0.00054 0.00000 0.04953 0.04832 -1.98404 D66 2.65894 -0.00020 0.00000 -0.04781 -0.04731 2.61163 D67 -0.47656 0.00036 0.00000 -0.04989 -0.04977 -0.52633 D68 -1.60182 -0.00076 0.00000 -0.05574 -0.05411 -1.65593 D69 -0.00735 0.00047 0.00000 0.00202 0.00246 -0.00489 D70 3.12942 0.00003 0.00000 0.00366 0.00440 3.13383 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.213206 0.001800 NO RMS Displacement 0.063691 0.001200 NO Predicted change in Energy=-2.420089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491287 2.453493 0.818916 2 6 0 0.754771 3.074285 0.905739 3 6 0 1.790698 2.533341 1.824802 4 6 0 1.696605 1.027430 2.033422 5 6 0 0.654175 0.384295 1.187906 6 6 0 -0.543050 1.062824 0.951669 7 1 0 2.828654 2.797088 1.467673 8 1 0 0.872519 4.132657 0.619868 9 1 0 -1.377404 3.018106 0.494949 10 1 0 2.702904 0.541786 1.847860 11 1 0 1.433753 0.826951 3.109519 12 1 0 0.688548 -0.716197 1.131189 13 1 0 -1.466210 0.512887 0.720933 14 1 0 1.656430 3.053255 2.814378 15 6 0 2.774780 2.680696 -0.965759 16 6 0 1.376976 2.180853 -0.975311 17 6 0 1.428548 0.783084 -0.746818 18 6 0 2.863187 0.435737 -0.571090 19 8 0 3.643895 1.602524 -0.705440 20 1 0 0.600367 2.715512 -1.526621 21 1 0 0.736239 0.046366 -1.166288 22 8 0 3.475528 -0.596660 -0.349320 23 8 0 3.287356 3.770534 -1.163753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394842 0.000000 3 C 2.495123 1.486755 0.000000 4 C 2.880201 2.519591 1.523202 0.000000 5 C 2.393703 2.706618 2.513110 1.488348 0.000000 6 C 1.397949 2.394248 2.893295 2.487468 1.396265 7 H 3.400141 2.166472 1.128919 2.175615 3.260093 8 H 2.172368 1.102606 2.202891 3.509942 3.797441 9 H 1.099521 2.172113 3.469924 3.972307 3.397714 10 H 3.862151 3.331121 2.190650 1.132661 2.158156 11 H 3.405625 3.219964 2.165566 1.125729 2.120444 12 H 3.396536 3.797758 3.500762 2.206907 1.102489 13 H 2.173942 3.395242 3.988510 3.462771 2.175001 14 H 2.992370 2.111003 1.125877 2.171514 3.282266 15 C 3.728791 2.781700 2.962661 3.590382 3.795880 16 C 2.604610 2.173409 2.852375 3.238059 2.903373 17 C 2.987902 2.904225 3.131738 2.803801 2.121756 18 C 4.154029 3.686242 3.360131 2.914533 2.824261 19 O 4.488602 3.620638 3.271527 3.409405 3.742629 20 H 2.600367 2.463520 3.561195 4.089654 3.578565 21 H 3.352926 3.669050 4.030328 3.481800 2.379740 22 O 5.138466 4.738515 4.166817 3.388170 3.359371 23 O 4.465840 3.343882 3.564000 4.503004 4.891888 6 7 8 9 10 6 C 0.000000 7 H 3.826529 0.000000 8 H 3.396734 2.515747 0.000000 9 H 2.174366 4.322727 2.513957 0.000000 10 H 3.407471 2.290577 4.213387 4.960992 0.000000 11 H 2.935933 2.919392 4.176247 4.420378 1.812139 12 H 2.171169 4.127524 4.879209 4.314856 2.480680 13 H 1.099043 4.921489 4.310755 2.516959 4.318832 14 H 3.502744 1.803703 2.568171 3.819049 2.887342 15 C 4.159572 2.436810 2.870714 4.414538 3.535047 16 C 2.941044 2.907798 2.570722 3.232532 3.523481 17 C 2.617310 3.304616 3.660142 3.796140 2.900787 18 C 3.783449 3.119893 4.364443 5.078157 2.426573 19 O 4.535173 2.610368 3.979767 5.353340 2.920612 20 H 3.190721 3.733325 2.586461 2.844272 4.531321 21 H 2.674978 4.345391 4.461692 4.007297 3.632946 22 O 4.538218 3.903516 5.484653 6.109850 2.592413 23 O 5.145747 2.842958 3.023884 5.007737 4.453787 11 12 13 14 15 11 H 0.000000 12 H 2.617332 0.000000 13 H 3.770115 2.514346 0.000000 14 H 2.256794 4.240129 4.537275 0.000000 15 C 4.673608 4.504269 5.052754 3.959665 0.000000 16 C 4.303732 3.647489 3.707163 3.898836 1.484517 17 C 3.856590 2.514429 3.256827 4.229389 2.336923 18 C 3.967772 2.992284 4.518734 4.446241 2.281101 19 O 4.476623 4.181358 5.416182 4.294620 1.409107 20 H 5.074937 4.341470 3.764810 4.480359 2.245852 21 H 4.402086 2.421193 2.937691 5.072852 3.336998 22 O 4.261347 3.158078 5.176612 5.161393 3.407655 23 O 5.510116 5.670214 6.063060 4.358892 1.220526 16 17 18 19 20 16 C 0.000000 17 C 1.417260 0.000000 18 C 2.327584 1.486512 0.000000 19 O 2.355041 2.362405 1.410301 0.000000 20 H 1.092211 2.242378 3.351234 3.343075 0.000000 21 H 2.236749 1.094531 2.242716 3.329936 2.696784 22 O 3.536999 2.500365 1.220650 2.234185 4.541264 23 O 2.492418 3.543143 3.413509 2.244424 2.909408 21 22 23 21 H 0.000000 22 O 2.929952 0.000000 23 O 4.514159 4.446470 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 -2.226324 0.915990 -0.569849 2 6 0 -1.239630 1.390116 0.294572 3 6 0 -0.882317 0.612506 1.510339 4 6 0 -1.068225 -0.890885 1.350975 5 6 0 -1.465443 -1.287781 -0.027384 6 6 0 -2.335602 -0.466390 -0.746895 7 1 0 0.178505 0.825921 1.832159 8 1 0 -0.988935 2.463525 0.320763 9 1 0 -2.788195 1.608685 -1.212826 10 1 0 -0.124765 -1.437738 1.657173 11 1 0 -1.881466 -1.231126 2.051076 12 1 0 -1.399667 -2.363698 -0.258811 13 1 0 -2.974071 -0.879971 -1.540117 14 1 0 -1.544353 0.981165 2.343044 15 6 0 1.480494 1.099058 -0.209473 16 6 0 0.324013 0.746543 -1.070911 17 6 0 0.247885 -0.667994 -1.114684 18 6 0 1.347553 -1.177729 -0.254092 19 8 0 2.066106 -0.086644 0.277099 20 1 0 -0.020708 1.434764 -1.845794 21 1 0 -0.092892 -1.258135 -1.971191 22 8 0 1.740356 -2.287193 0.069609 23 8 0 2.011304 2.150836 0.109411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191615 0.8891412 0.6796947 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1439430026 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999430 -0.024142 -0.001933 0.023507 Ang= -3.87 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) = -0.498489341881E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004631190 -0.007391072 0.000732233 2 6 0.003391319 0.000497736 -0.006327813 3 6 0.004490373 -0.001122525 0.001510118 4 6 0.004510121 -0.000262421 0.000367304 5 6 0.004247363 -0.002178551 -0.003532806 6 6 -0.004636970 0.008265743 -0.000115347 7 1 -0.003388667 0.000480187 -0.000123798 8 1 -0.000099410 0.000063416 -0.000138610 9 1 -0.000070603 -0.000269356 0.000061306 10 1 -0.004767962 0.002711106 0.001353974 11 1 0.000504122 -0.000948197 -0.000131359 12 1 -0.000025775 -0.000345193 0.000815058 13 1 -0.000175176 0.000167443 0.000256750 14 1 0.000450751 -0.000108370 0.000467246 15 6 -0.001518218 -0.001344581 -0.004198462 16 6 -0.001766687 0.001488842 0.007187382 17 6 -0.003437064 0.000365553 0.001139310 18 6 0.002043780 -0.000490324 -0.000916050 19 8 0.001458945 0.000931218 0.000995220 20 1 0.000205652 -0.000591177 -0.000323261 21 1 0.000398743 0.000568111 -0.001000707 22 8 0.000593967 0.000058072 -0.000109940 23 8 0.002222584 -0.000545663 0.002032253 ------------------------------------------------------------------- Cartesian Forces: Max 0.008265743 RMS 0.002573464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006317188 RMS 0.001573654 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05876 0.00181 0.00611 0.00769 0.01051 Eigenvalues --- 0.01302 0.01411 0.02088 0.02336 0.02421 Eigenvalues --- 0.02750 0.02876 0.03164 0.03511 0.03745 Eigenvalues --- 0.04045 0.04872 0.05793 0.06408 0.07170 Eigenvalues --- 0.07519 0.08174 0.08377 0.08944 0.09680 Eigenvalues --- 0.10009 0.10184 0.10952 0.11298 0.11485 Eigenvalues --- 0.12192 0.13519 0.17020 0.17824 0.18714 Eigenvalues --- 0.19053 0.20028 0.22121 0.23730 0.25294 Eigenvalues --- 0.28896 0.30803 0.32018 0.34037 0.34462 Eigenvalues --- 0.35483 0.35841 0.36628 0.36842 0.37458 Eigenvalues --- 0.37782 0.43934 0.44599 0.47073 0.51482 Eigenvalues --- 0.53338 0.57682 0.63886 0.76564 0.83452 Eigenvalues --- 1.18326 1.21274 2.28515 Eigenvectors required to have negative eigenvalues: A46 D60 D50 D29 D43 1 0.26326 -0.24743 0.20958 -0.20624 0.19501 D11 D31 D65 D52 A25 1 0.19249 -0.19074 -0.18182 0.18093 -0.18026 RFO step: Lambda0=5.840397301D-04 Lambda=-1.17099932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03934796 RMS(Int)= 0.00094696 Iteration 2 RMS(Cart)= 0.00110867 RMS(Int)= 0.00031709 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00031709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63587 0.00485 0.00000 -0.00179 -0.00177 2.63410 R2 2.64174 -0.00632 0.00000 -0.00250 -0.00242 2.63932 R3 2.07779 -0.00010 0.00000 0.00009 0.00009 2.07789 R4 2.80956 0.00436 0.00000 0.00561 0.00558 2.81514 R5 2.08362 0.00009 0.00000 -0.00102 -0.00102 2.08261 R6 2.87844 -0.00039 0.00000 -0.00260 -0.00250 2.87594 R7 2.13335 -0.00361 0.00000 -0.00759 -0.00770 2.12565 R8 2.12760 0.00031 0.00000 0.00055 0.00055 2.12815 R9 2.81257 0.00192 0.00000 0.00117 0.00115 2.81372 R10 2.14042 -0.00494 0.00000 -0.02128 -0.02093 2.11949 R11 2.12732 -0.00007 0.00000 -0.00087 -0.00087 2.12645 R12 2.63856 0.00500 0.00000 -0.00543 -0.00539 2.63317 R13 2.08340 0.00030 0.00000 -0.00106 -0.00106 2.08235 R14 2.07689 0.00001 0.00000 0.00083 0.00083 2.07772 R15 4.60490 -0.00429 0.00000 0.01358 0.01327 4.61817 R16 4.58556 -0.00089 0.00000 -0.03679 -0.03653 4.54903 R17 2.80533 0.00095 0.00000 0.00603 0.00593 2.81126 R18 2.66283 -0.00017 0.00000 0.00323 0.00299 2.66581 R19 2.30646 0.00012 0.00000 0.00027 0.00027 2.30672 R20 2.67823 -0.00080 0.00000 -0.01765 -0.01773 2.66051 R21 2.06398 -0.00027 0.00000 -0.00004 -0.00004 2.06394 R22 2.80910 0.00282 0.00000 0.00936 0.00942 2.81852 R23 2.06836 -0.00025 0.00000 -0.00016 -0.00016 2.06820 R24 2.66508 -0.00045 0.00000 -0.00383 -0.00377 2.66131 R25 2.30669 0.00023 0.00000 -0.00051 -0.00051 2.30618 A1 2.05999 0.00040 0.00000 0.00448 0.00438 2.06436 A2 2.10568 0.00013 0.00000 0.00164 0.00168 2.10737 A3 2.10479 -0.00052 0.00000 -0.00495 -0.00493 2.09986 A4 2.09323 -0.00016 0.00000 -0.00361 -0.00372 2.08951 A5 2.10188 -0.00029 0.00000 0.00278 0.00285 2.10473 A6 2.02095 0.00017 0.00000 0.00448 0.00447 2.02543 A7 1.98377 -0.00113 0.00000 -0.00186 -0.00215 1.98162 A8 1.93914 -0.00048 0.00000 -0.00970 -0.00938 1.92976 A9 1.86734 0.00183 0.00000 0.00835 0.00832 1.87567 A10 1.90826 0.00108 0.00000 0.00470 0.00445 1.91271 A11 1.90582 -0.00047 0.00000 0.00041 0.00068 1.90650 A12 1.85439 -0.00082 0.00000 -0.00174 -0.00173 1.85267 A13 1.97433 -0.00004 0.00000 0.00905 0.00863 1.98296 A14 1.92472 -0.00041 0.00000 -0.00573 -0.00582 1.91889 A15 1.89802 -0.00084 0.00000 0.01072 0.01057 1.90858 A16 1.92188 0.00020 0.00000 -0.01465 -0.01428 1.90760 A17 1.87816 0.00183 0.00000 -0.00430 -0.00404 1.87412 A18 1.86261 -0.00075 0.00000 0.00522 0.00512 1.86773 A19 2.07908 0.00024 0.00000 0.00641 0.00602 2.08510 A20 2.02497 -0.00078 0.00000 -0.00024 -0.00057 2.02440 A21 2.09799 0.00023 0.00000 0.01064 0.01044 2.10843 A22 2.05754 -0.00008 0.00000 0.00397 0.00390 2.06144 A23 2.10475 -0.00021 0.00000 -0.00472 -0.00470 2.10004 A24 2.10899 0.00023 0.00000 0.00034 0.00037 2.10936 A25 1.85920 -0.00352 0.00000 0.01767 0.01672 1.87592 A26 1.61413 -0.00396 0.00000 -0.01749 -0.01725 1.59689 A27 1.40851 0.00098 0.00000 0.05482 0.05400 1.46251 A28 1.68108 0.00052 0.00000 -0.05217 -0.05097 1.63011 A29 1.90109 0.00133 0.00000 -0.00060 -0.00065 1.90044 A30 2.33927 0.00122 0.00000 0.02283 0.02202 2.36130 A31 2.04222 -0.00245 0.00000 -0.02119 -0.02079 2.02144 A32 1.87211 -0.00055 0.00000 -0.00092 -0.00083 1.87127 A33 2.10358 0.00020 0.00000 -0.00025 -0.00040 2.10318 A34 2.20191 -0.00031 0.00000 -0.00095 -0.00078 2.20113 A35 1.85942 -0.00032 0.00000 0.00560 0.00548 1.86490 A36 2.18833 -0.00029 0.00000 0.00978 0.00936 2.19770 A37 2.09263 0.00054 0.00000 0.00915 0.00872 2.10135 A38 1.61469 -0.00387 0.00000 -0.01824 -0.01868 1.59601 A39 1.66631 0.00149 0.00000 -0.05082 -0.05101 1.61530 A40 1.45955 0.00193 0.00000 0.05658 0.05702 1.51658 A41 1.90676 0.00046 0.00000 -0.00415 -0.00422 1.90254 A42 2.35076 0.00035 0.00000 0.00035 0.00018 2.35094 A43 2.02566 -0.00080 0.00000 0.00379 0.00403 2.02970 A44 1.88514 -0.00096 0.00000 -0.00010 -0.00010 1.88503 A45 2.66169 -0.00045 0.00000 0.07542 0.07478 2.73647 A46 4.40187 0.00340 0.00000 -0.04164 -0.04258 4.35929 D1 -0.60466 -0.00064 0.00000 0.00474 0.00463 -0.60003 D2 2.93837 0.00012 0.00000 -0.00667 -0.00679 2.93157 D3 2.70666 -0.00062 0.00000 -0.00250 -0.00254 2.70413 D4 -0.03350 0.00014 0.00000 -0.01392 -0.01397 -0.04746 D5 0.02037 -0.00044 0.00000 -0.00520 -0.00518 0.01519 D6 -2.95735 -0.00003 0.00000 -0.00243 -0.00234 -2.95969 D7 2.99232 -0.00040 0.00000 0.00271 0.00262 2.99495 D8 0.01460 0.00001 0.00000 0.00548 0.00547 0.02007 D9 0.52480 0.00089 0.00000 0.02257 0.02261 0.54740 D10 2.68587 0.00109 0.00000 0.01978 0.01957 2.70544 D11 -1.58031 0.00091 0.00000 0.01743 0.01732 -1.56298 D12 -3.00033 0.00007 0.00000 0.03321 0.03328 -2.96705 D13 -0.83925 0.00026 0.00000 0.03043 0.03024 -0.80901 D14 1.17776 0.00009 0.00000 0.02807 0.02800 1.20575 D15 0.08164 -0.00061 0.00000 -0.04712 -0.04716 0.03448 D16 2.24250 -0.00069 0.00000 -0.06406 -0.06400 2.17850 D17 -2.00391 -0.00232 0.00000 -0.05474 -0.05495 -2.05886 D18 -2.09611 0.00001 0.00000 -0.03667 -0.03672 -2.13283 D19 0.06475 -0.00007 0.00000 -0.05361 -0.05356 0.01119 D20 2.10152 -0.00170 0.00000 -0.04429 -0.04451 2.05701 D21 2.16496 0.00065 0.00000 -0.03744 -0.03752 2.12744 D22 -1.95737 0.00057 0.00000 -0.05438 -0.05435 -2.01173 D23 0.07940 -0.00106 0.00000 -0.04506 -0.04530 0.03410 D24 -0.63933 0.00299 0.00000 -0.04262 -0.04295 -0.68228 D25 1.56418 0.00198 0.00000 -0.04852 -0.04918 1.51499 D26 -2.66433 0.00153 0.00000 -0.04657 -0.04705 -2.71138 D27 -0.64553 -0.00045 0.00000 0.04948 0.04953 -0.59601 D28 2.91659 0.00026 0.00000 0.00575 0.00585 2.92244 D29 -2.80794 -0.00004 0.00000 0.06153 0.06172 -2.74622 D30 0.75418 0.00067 0.00000 0.01780 0.01805 0.77223 D31 1.45140 -0.00028 0.00000 0.06552 0.06536 1.51676 D32 -1.26966 0.00043 0.00000 0.02179 0.02169 -1.24797 D33 -1.38958 0.00014 0.00000 0.03999 0.03982 -1.34976 D34 0.48984 -0.00009 0.00000 0.04521 0.04555 0.53538 D35 2.56571 0.00017 0.00000 0.04764 0.04748 2.61319 D36 0.58893 0.00069 0.00000 0.03771 0.03778 0.62672 D37 2.46835 0.00046 0.00000 0.04294 0.04350 2.51185 D38 -1.73896 0.00073 0.00000 0.04537 0.04544 -1.69352 D39 2.19914 -0.00095 0.00000 0.05884 0.05852 2.25766 D40 -2.20463 -0.00118 0.00000 0.06406 0.06424 -2.14039 D41 -0.12875 -0.00092 0.00000 0.06649 0.06618 -0.06257 D42 0.61760 0.00120 0.00000 -0.02256 -0.02253 0.59507 D43 -2.68828 0.00075 0.00000 -0.02583 -0.02589 -2.71417 D44 -2.96240 0.00022 0.00000 0.02033 0.02054 -2.94186 D45 0.01491 -0.00024 0.00000 0.01705 0.01718 0.03209 D46 -0.08084 0.00180 0.00000 0.06448 0.06392 -0.01692 D47 -1.97932 -0.00017 0.00000 0.06285 0.06282 -1.91649 D48 2.27202 0.00234 0.00000 0.07536 0.07669 2.34871 D49 -1.43670 -0.00199 0.00000 -0.06019 -0.05945 -1.49615 D50 2.15466 -0.00059 0.00000 -0.05574 -0.05528 2.09938 D51 -0.02264 -0.00232 0.00000 -0.00818 -0.00824 -0.03089 D52 -2.71447 -0.00091 0.00000 -0.00373 -0.00407 -2.71855 D53 3.07928 0.00092 0.00000 0.02540 0.02608 3.10536 D54 0.38745 0.00232 0.00000 0.02985 0.03025 0.41770 D55 1.57781 -0.00175 0.00000 0.01619 0.01607 1.59388 D56 0.01674 0.00237 0.00000 0.01593 0.01581 0.03255 D57 -3.09285 -0.00032 0.00000 -0.01221 -0.01202 -3.10487 D58 0.01890 0.00128 0.00000 -0.00249 -0.00225 0.01664 D59 -2.56530 0.00123 0.00000 -0.04851 -0.04866 -2.61396 D60 2.67816 -0.00006 0.00000 -0.00703 -0.00660 2.67156 D61 0.09396 -0.00012 0.00000 -0.05304 -0.05300 0.04096 D62 1.67826 0.00036 0.00000 -0.04848 -0.04887 1.62939 D63 -0.00926 0.00012 0.00000 0.01239 0.01206 0.00280 D64 3.13596 -0.00078 0.00000 0.01310 0.01290 -3.13432 D65 -1.98404 0.00012 0.00000 -0.00518 -0.00523 -1.98927 D66 2.61163 -0.00013 0.00000 0.05569 0.05570 2.66733 D67 -0.52633 -0.00102 0.00000 0.05640 0.05653 -0.46980 D68 -1.65593 0.00197 0.00000 0.02054 0.02089 -1.63503 D69 -0.00489 -0.00156 0.00000 -0.01763 -0.01729 -0.02219 D70 3.13383 -0.00085 0.00000 -0.01819 -0.01796 3.11587 Item Value Threshold Converged? Maximum Force 0.006317 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.161697 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-3.541041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511860 2.438827 0.821028 2 6 0 0.723712 3.078833 0.903066 3 6 0 1.764824 2.558252 1.832747 4 6 0 1.705686 1.050160 2.028414 5 6 0 0.649487 0.384400 1.217121 6 6 0 -0.549569 1.050977 0.973107 7 1 0 2.791781 2.852932 1.480902 8 1 0 0.831229 4.132059 0.596945 9 1 0 -1.407393 2.985638 0.492285 10 1 0 2.701346 0.593714 1.787017 11 1 0 1.492550 0.822473 3.109598 12 1 0 0.706199 -0.714528 1.158878 13 1 0 -1.469356 0.492576 0.747193 14 1 0 1.615990 3.067372 2.826174 15 6 0 2.816424 2.660697 -0.955232 16 6 0 1.405797 2.188476 -0.971168 17 6 0 1.430539 0.795076 -0.771294 18 6 0 2.861367 0.407108 -0.607641 19 8 0 3.663548 1.560357 -0.706891 20 1 0 0.640115 2.747537 -1.513443 21 1 0 0.703453 0.077195 -1.163475 22 8 0 3.449195 -0.645751 -0.419834 23 8 0 3.372923 3.736466 -1.107077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393907 0.000000 3 C 2.494219 1.489706 0.000000 4 C 2.881612 2.519165 1.521882 0.000000 5 C 2.392966 2.713689 2.519644 1.488957 0.000000 6 C 1.396666 2.395485 2.892624 2.489950 1.393414 7 H 3.394254 2.159128 1.124843 2.174709 3.279125 8 H 2.172817 1.102068 2.208092 3.508828 3.802972 9 H 1.099570 2.172335 3.470224 3.974548 3.394493 10 H 3.829135 3.296698 2.176827 1.121586 2.139795 11 H 3.444969 3.248239 2.171961 1.125268 2.117578 12 H 3.397272 3.802016 3.505121 2.206625 1.101930 13 H 2.170286 3.394491 3.988153 3.468908 2.173023 14 H 2.990556 2.120056 1.126167 2.171085 3.274374 15 C 3.779127 2.829761 2.981473 3.567872 3.820506 16 C 2.636675 2.184199 2.850890 3.222296 2.935184 17 C 3.001719 2.918668 3.162525 2.824737 2.175429 18 C 4.188990 3.740309 3.432976 2.949221 2.867523 19 O 4.532138 3.679723 3.324260 3.402266 3.764208 20 H 2.621470 2.440545 3.535221 4.069556 3.611161 21 H 3.315501 3.644287 4.032307 3.484148 2.400942 22 O 5.171491 4.801129 4.263434 3.451066 3.402822 23 O 4.526919 3.389907 3.552004 4.452776 4.904625 6 7 8 9 10 6 C 0.000000 7 H 3.830081 0.000000 8 H 3.397229 2.502261 0.000000 9 H 2.170246 4.316021 2.517273 0.000000 10 H 3.382305 2.281656 4.175344 4.927411 0.000000 11 H 2.964297 2.909195 4.207628 4.465343 1.806305 12 H 2.174505 4.144891 4.880656 4.313102 2.467117 13 H 1.099481 4.926145 4.308260 2.506826 4.299561 14 H 3.491325 1.799508 2.592078 3.820284 2.894276 15 C 4.199952 2.443830 2.918075 4.476776 3.435927 16 C 2.982879 2.893977 2.562542 3.269740 3.439376 17 C 2.651273 3.340679 3.656050 3.801191 2.863643 18 C 3.814160 3.216972 4.409960 5.106953 2.407243 19 O 4.564232 2.686478 4.041741 5.402212 2.842501 20 H 3.236757 3.688750 2.531238 2.876096 4.447547 21 H 2.661447 4.365611 4.422366 3.956799 3.600524 22 O 4.561719 4.035564 5.542116 6.132324 2.639270 23 O 5.188926 2.795709 3.085513 5.096383 4.324776 11 12 13 14 15 11 H 0.000000 12 H 2.605001 0.000000 13 H 3.802983 2.521829 0.000000 14 H 2.266085 4.232064 4.524500 0.000000 15 C 4.653445 4.507178 5.095774 3.988165 0.000000 16 C 4.304201 3.667965 3.754378 3.903390 1.487654 17 C 3.881484 2.555218 3.287355 4.259049 2.331320 18 C 3.982971 3.003899 4.538507 4.518745 2.280680 19 O 4.452336 4.171583 5.440701 4.352716 1.410688 20 H 5.079866 4.373964 3.826905 4.459474 2.248436 21 H 4.408771 2.453601 2.923063 5.068647 3.344024 22 O 4.294302 3.165610 5.181688 5.261606 3.408761 23 O 5.459625 5.661918 6.116274 4.359468 1.220666 16 17 18 19 20 16 C 0.000000 17 C 1.407880 0.000000 18 C 2.328972 1.491499 0.000000 19 O 2.358350 2.361383 1.408307 0.000000 20 H 1.092191 2.233307 3.351425 3.346800 0.000000 21 H 2.233333 1.094447 2.252639 3.342215 2.693922 22 O 3.537271 2.504891 1.220379 2.235008 4.538867 23 O 2.506856 3.540816 3.405253 2.231605 2.934511 21 22 23 21 H 0.000000 22 O 2.935089 0.000000 23 O 4.529847 4.436434 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 -2.272029 0.830190 -0.618098 2 6 0 -1.305354 1.384296 0.219448 3 6 0 -0.931039 0.683989 1.479877 4 6 0 -1.041367 -0.831175 1.389145 5 6 0 -1.456700 -1.319566 0.045284 6 6 0 -2.344224 -0.561204 -0.715499 7 1 0 0.110597 0.968070 1.795415 8 1 0 -1.079882 2.462312 0.179460 9 1 0 -2.855888 1.465290 -1.299868 10 1 0 -0.063361 -1.303440 1.669189 11 1 0 -1.806485 -1.194394 2.130018 12 1 0 -1.343400 -2.401286 -0.131617 13 1 0 -2.970710 -1.031924 -1.486730 14 1 0 -1.617003 1.058014 2.290933 15 6 0 1.475994 1.113929 -0.226150 16 6 0 0.321662 0.726138 -1.080697 17 6 0 0.275507 -0.680769 -1.105320 18 6 0 1.392089 -1.165143 -0.243233 19 8 0 2.080724 -0.054762 0.282281 20 1 0 -0.036813 1.395832 -1.865482 21 1 0 -0.093794 -1.296686 -1.931200 22 8 0 1.812146 -2.264354 0.080207 23 8 0 1.990817 2.168379 0.110179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215794 0.8732619 0.6707504 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 470.0646817383 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.014740 0.000774 -0.010242 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501937508267E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001162203 0.003017798 0.000006596 2 6 -0.001562129 -0.000200385 0.001116581 3 6 0.000771585 0.000004863 -0.000397917 4 6 -0.000536702 -0.000236720 -0.001276996 5 6 -0.002034089 0.000884267 0.001078073 6 6 0.001049021 -0.002673247 0.000292367 7 1 -0.000697295 0.000491848 -0.000560033 8 1 -0.000102972 0.000077791 0.000428171 9 1 0.000142218 -0.000034151 -0.000629777 10 1 0.002171714 -0.000352567 0.001408301 11 1 0.000421527 -0.000020567 0.000243524 12 1 -0.000393923 -0.000003009 0.000425730 13 1 -0.000003380 -0.000036025 -0.000003994 14 1 -0.000351608 -0.000052855 -0.000173381 15 6 0.000797412 -0.000266352 0.001519697 16 6 0.000554467 -0.000759335 -0.000812385 17 6 0.000735579 -0.000334041 -0.003198843 18 6 -0.002429603 0.000301351 0.000133337 19 8 0.000458904 -0.000263350 -0.000454388 20 1 -0.000088931 0.000208076 0.000194957 21 1 0.000921116 0.000618212 0.000462152 22 8 0.000239495 0.000036892 -0.000035155 23 8 -0.001224610 -0.000408492 0.000233383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198843 RMS 0.000976541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367540 RMS 0.000689158 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06244 0.00160 0.00705 0.00814 0.00974 Eigenvalues --- 0.01318 0.01385 0.02093 0.02266 0.02386 Eigenvalues --- 0.02682 0.02891 0.03171 0.03473 0.03721 Eigenvalues --- 0.04097 0.04875 0.05756 0.06412 0.07172 Eigenvalues --- 0.07582 0.08151 0.08320 0.08894 0.09652 Eigenvalues --- 0.09967 0.10168 0.10963 0.11319 0.11511 Eigenvalues --- 0.12306 0.13534 0.16969 0.17879 0.18783 Eigenvalues --- 0.19194 0.20134 0.22158 0.23929 0.25480 Eigenvalues --- 0.29025 0.30757 0.32033 0.34041 0.34501 Eigenvalues --- 0.35487 0.35873 0.36628 0.36808 0.37485 Eigenvalues --- 0.37784 0.44003 0.44725 0.47099 0.51597 Eigenvalues --- 0.53274 0.57900 0.64019 0.76572 0.83678 Eigenvalues --- 1.18326 1.21271 2.34710 Eigenvectors required to have negative eigenvalues: A46 D60 D50 D59 D65 1 -0.26074 0.24110 -0.22187 -0.20845 0.19926 D52 D29 D43 D66 A25 1 -0.19728 0.19067 -0.18900 0.18836 0.18708 RFO step: Lambda0=6.242175114D-05 Lambda=-2.58521856D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02555612 RMS(Int)= 0.00037154 Iteration 2 RMS(Cart)= 0.00047098 RMS(Int)= 0.00011765 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63410 -0.00150 0.00000 -0.00063 -0.00060 2.63351 R2 2.63932 0.00218 0.00000 0.00397 0.00399 2.64331 R3 2.07789 0.00006 0.00000 -0.00026 -0.00026 2.07762 R4 2.81514 -0.00035 0.00000 0.00050 0.00049 2.81563 R5 2.08261 -0.00005 0.00000 0.00003 0.00003 2.08263 R6 2.87594 0.00023 0.00000 0.00082 0.00079 2.87673 R7 2.12565 -0.00054 0.00000 -0.00531 -0.00528 2.12037 R8 2.12815 -0.00013 0.00000 -0.00047 -0.00047 2.12768 R9 2.81372 0.00011 0.00000 0.00145 0.00143 2.81515 R10 2.11949 0.00176 0.00000 -0.00132 -0.00142 2.11807 R11 2.12645 0.00016 0.00000 0.00084 0.00084 2.12729 R12 2.63317 -0.00117 0.00000 -0.00141 -0.00142 2.63175 R13 2.08235 -0.00004 0.00000 0.00013 0.00013 2.08247 R14 2.07772 0.00002 0.00000 -0.00025 -0.00025 2.07747 R15 4.61817 0.00033 0.00000 0.00387 0.00400 4.62217 R16 4.54903 0.00187 0.00000 0.01191 0.01180 4.56083 R17 2.81126 -0.00048 0.00000 0.00078 0.00083 2.81209 R18 2.66581 -0.00016 0.00000 -0.00274 -0.00284 2.66298 R19 2.30672 -0.00095 0.00000 -0.00057 -0.00057 2.30615 R20 2.66051 -0.00057 0.00000 0.00372 0.00381 2.66432 R21 2.06394 0.00007 0.00000 0.00095 0.00095 2.06489 R22 2.81852 -0.00134 0.00000 -0.00621 -0.00621 2.81231 R23 2.06820 -0.00118 0.00000 -0.01093 -0.01093 2.05727 R24 2.66131 0.00030 0.00000 0.00332 0.00327 2.66459 R25 2.30618 0.00008 0.00000 -0.00014 -0.00014 2.30604 A1 2.06436 -0.00016 0.00000 -0.00424 -0.00424 2.06013 A2 2.10737 -0.00001 0.00000 0.00169 0.00169 2.10905 A3 2.09986 0.00018 0.00000 0.00193 0.00193 2.10179 A4 2.08951 0.00030 0.00000 -0.00202 -0.00213 2.08738 A5 2.10473 -0.00017 0.00000 -0.00040 -0.00042 2.10431 A6 2.02543 -0.00012 0.00000 -0.00307 -0.00306 2.02236 A7 1.98162 0.00033 0.00000 -0.00053 -0.00074 1.98088 A8 1.92976 0.00016 0.00000 -0.00326 -0.00332 1.92643 A9 1.87567 -0.00069 0.00000 -0.00472 -0.00470 1.87097 A10 1.91271 -0.00008 0.00000 0.00319 0.00335 1.91606 A11 1.90650 0.00018 0.00000 -0.00173 -0.00167 1.90483 A12 1.85267 0.00009 0.00000 0.00746 0.00749 1.86015 A13 1.98296 -0.00028 0.00000 -0.00170 -0.00181 1.98115 A14 1.91889 0.00002 0.00000 0.00049 0.00044 1.91934 A15 1.90858 0.00082 0.00000 -0.00696 -0.00672 1.90187 A16 1.90760 0.00080 0.00000 0.00703 0.00704 1.91464 A17 1.87412 -0.00142 0.00000 0.00323 0.00303 1.87715 A18 1.86773 0.00006 0.00000 -0.00214 -0.00208 1.86566 A19 2.08510 0.00039 0.00000 0.00571 0.00564 2.09075 A20 2.02440 -0.00003 0.00000 -0.00025 -0.00022 2.02418 A21 2.10843 -0.00029 0.00000 -0.00492 -0.00489 2.10355 A22 2.06144 -0.00013 0.00000 0.00050 0.00043 2.06187 A23 2.10004 0.00013 0.00000 0.00094 0.00095 2.10099 A24 2.10936 0.00000 0.00000 0.00018 0.00019 2.10955 A25 1.87592 0.00207 0.00000 -0.01147 -0.01199 1.86392 A26 1.59689 0.00203 0.00000 0.00025 0.00003 1.59692 A27 1.46251 -0.00019 0.00000 0.05134 0.05127 1.51378 A28 1.63011 -0.00119 0.00000 -0.02257 -0.02276 1.60734 A29 1.90044 -0.00014 0.00000 0.00377 0.00363 1.90407 A30 2.36130 -0.00057 0.00000 -0.01550 -0.01558 2.34572 A31 2.02144 0.00070 0.00000 0.01166 0.01171 2.03315 A32 1.87127 0.00006 0.00000 -0.00283 -0.00288 1.86840 A33 2.10318 -0.00010 0.00000 -0.00397 -0.00411 2.09908 A34 2.20113 0.00009 0.00000 -0.00431 -0.00440 2.19673 A35 1.86490 0.00030 0.00000 0.00013 0.00012 1.86502 A36 2.19770 0.00028 0.00000 0.00100 0.00103 2.19872 A37 2.10135 -0.00035 0.00000 -0.00307 -0.00307 2.09828 A38 1.59601 0.00237 0.00000 -0.00532 -0.00530 1.59072 A39 1.61530 -0.00119 0.00000 -0.03959 -0.03974 1.57556 A40 1.51658 -0.00066 0.00000 0.03939 0.03954 1.55612 A41 1.90254 -0.00004 0.00000 0.00322 0.00309 1.90563 A42 2.35094 0.00008 0.00000 -0.00216 -0.00217 2.34877 A43 2.02970 -0.00005 0.00000 -0.00108 -0.00095 2.02875 A44 1.88503 -0.00016 0.00000 -0.00385 -0.00367 1.88136 A45 2.73647 -0.00045 0.00000 0.04141 0.04100 2.77747 A46 4.35929 -0.00167 0.00000 0.01282 0.01302 4.37231 D1 -0.60003 0.00049 0.00000 -0.01188 -0.01186 -0.61189 D2 2.93157 0.00047 0.00000 0.00492 0.00497 2.93654 D3 2.70413 0.00043 0.00000 -0.00776 -0.00776 2.69637 D4 -0.04746 0.00041 0.00000 0.00905 0.00907 -0.03839 D5 0.01519 -0.00020 0.00000 -0.00035 -0.00036 0.01482 D6 -2.95969 -0.00020 0.00000 -0.01123 -0.01125 -2.97094 D7 2.99495 -0.00016 0.00000 -0.00448 -0.00447 2.99048 D8 0.02007 -0.00016 0.00000 -0.01536 -0.01536 0.00471 D9 0.54740 -0.00007 0.00000 0.03049 0.03051 0.57791 D10 2.70544 0.00019 0.00000 0.03178 0.03180 2.73725 D11 -1.56298 -0.00001 0.00000 0.03629 0.03632 -1.52667 D12 -2.96705 -0.00006 0.00000 0.01499 0.01501 -2.95204 D13 -0.80901 0.00019 0.00000 0.01628 0.01630 -0.79270 D14 1.20575 -0.00001 0.00000 0.02079 0.02082 1.22657 D15 0.03448 -0.00036 0.00000 -0.03373 -0.03368 0.00080 D16 2.17850 0.00050 0.00000 -0.02541 -0.02545 2.15305 D17 -2.05886 0.00107 0.00000 -0.03181 -0.03164 -2.09050 D18 -2.13283 -0.00073 0.00000 -0.03153 -0.03136 -2.16418 D19 0.01119 0.00012 0.00000 -0.02320 -0.02312 -0.01193 D20 2.05701 0.00069 0.00000 -0.02961 -0.02931 2.02771 D21 2.12744 -0.00090 0.00000 -0.04130 -0.04130 2.08615 D22 -2.01173 -0.00004 0.00000 -0.03297 -0.03306 -2.04479 D23 0.03410 0.00052 0.00000 -0.03938 -0.03925 -0.00515 D24 -0.68228 -0.00128 0.00000 -0.03197 -0.03199 -0.71427 D25 1.51499 -0.00080 0.00000 -0.03267 -0.03290 1.48210 D26 -2.71138 -0.00059 0.00000 -0.02893 -0.02892 -2.74031 D27 -0.59601 0.00057 0.00000 0.02347 0.02344 -0.57257 D28 2.92244 0.00045 0.00000 0.02314 0.02307 2.94552 D29 -2.74622 0.00014 0.00000 0.01875 0.01883 -2.72739 D30 0.77223 0.00003 0.00000 0.01841 0.01847 0.79070 D31 1.51676 0.00043 0.00000 0.01590 0.01596 1.53273 D32 -1.24797 0.00031 0.00000 0.01556 0.01560 -1.23237 D33 -1.34976 0.00008 0.00000 0.02706 0.02718 -1.32257 D34 0.53538 0.00046 0.00000 0.03742 0.03772 0.57310 D35 2.61319 -0.00022 0.00000 0.03608 0.03610 2.64929 D36 0.62672 -0.00030 0.00000 0.01747 0.01740 0.64411 D37 2.51185 0.00008 0.00000 0.02783 0.02793 2.53979 D38 -1.69352 -0.00059 0.00000 0.02649 0.02631 -1.66721 D39 2.25766 0.00070 0.00000 0.00805 0.00817 2.26583 D40 -2.14039 0.00108 0.00000 0.01841 0.01871 -2.12168 D41 -0.06257 0.00041 0.00000 0.01707 0.01708 -0.04549 D42 0.59507 -0.00029 0.00000 -0.00487 -0.00488 0.59019 D43 -2.71417 -0.00028 0.00000 0.00615 0.00614 -2.70803 D44 -2.94186 -0.00010 0.00000 -0.00334 -0.00333 -2.94520 D45 0.03209 -0.00009 0.00000 0.00768 0.00768 0.03977 D46 -0.01692 -0.00041 0.00000 0.05109 0.05101 0.03409 D47 -1.91649 -0.00006 0.00000 0.04782 0.04741 -1.86908 D48 2.34871 -0.00087 0.00000 0.03331 0.03343 2.38214 D49 -1.49615 -0.00003 0.00000 -0.03850 -0.03835 -1.53450 D50 2.09938 -0.00016 0.00000 -0.01564 -0.01558 2.08380 D51 -0.03089 0.00047 0.00000 0.01581 0.01588 -0.01500 D52 -2.71855 0.00033 0.00000 0.03867 0.03865 -2.67989 D53 3.10536 -0.00032 0.00000 -0.00437 -0.00429 3.10107 D54 0.41770 -0.00046 0.00000 0.01849 0.01848 0.43618 D55 1.59388 0.00113 0.00000 0.00824 0.00808 1.60196 D56 0.03255 -0.00098 0.00000 -0.00922 -0.00930 0.02324 D57 -3.10487 -0.00036 0.00000 0.00664 0.00689 -3.09798 D58 0.01664 0.00021 0.00000 -0.01558 -0.01560 0.00104 D59 -2.61396 -0.00016 0.00000 -0.01077 -0.01083 -2.62479 D60 2.67156 0.00029 0.00000 -0.03995 -0.03988 2.63168 D61 0.04096 -0.00008 0.00000 -0.03513 -0.03511 0.00585 D62 1.62939 -0.00125 0.00000 -0.03318 -0.03337 1.59602 D63 0.00280 -0.00081 0.00000 0.01043 0.01044 0.01325 D64 -3.13432 0.00016 0.00000 0.01703 0.01698 -3.11734 D65 -1.98927 -0.00070 0.00000 -0.03632 -0.03645 -2.02572 D66 2.66733 -0.00026 0.00000 0.00729 0.00737 2.67469 D67 -0.46980 0.00072 0.00000 0.01389 0.01391 -0.45589 D68 -1.63503 -0.00099 0.00000 0.01871 0.01887 -1.61616 D69 -0.02219 0.00111 0.00000 -0.00046 -0.00043 -0.02262 D70 3.11587 0.00033 0.00000 -0.00570 -0.00563 3.11023 Item Value Threshold Converged? Maximum Force 0.002368 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.103253 0.001800 NO RMS Displacement 0.025534 0.001200 NO Predicted change in Energy=-1.056605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516996 2.432735 0.815301 2 6 0 0.715228 3.078899 0.894005 3 6 0 1.751738 2.574470 1.838040 4 6 0 1.721339 1.063635 2.022021 5 6 0 0.662103 0.388602 1.221026 6 6 0 -0.542175 1.043322 0.974937 7 1 0 2.773668 2.895911 1.504374 8 1 0 0.816165 4.132579 0.587156 9 1 0 -1.415346 2.971069 0.480768 10 1 0 2.722187 0.627008 1.769189 11 1 0 1.527312 0.830866 3.106181 12 1 0 0.722158 -0.710586 1.170233 13 1 0 -1.459621 0.475910 0.763033 14 1 0 1.567158 3.071106 2.831506 15 6 0 2.835182 2.642857 -0.927672 16 6 0 1.416334 2.195089 -0.956058 17 6 0 1.420202 0.797239 -0.772197 18 6 0 2.842913 0.384708 -0.629071 19 8 0 3.666707 1.526229 -0.709695 20 1 0 0.669916 2.765259 -1.514397 21 1 0 0.683914 0.098406 -1.165511 22 8 0 3.413728 -0.682723 -0.474474 23 8 0 3.394171 3.718257 -1.070274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393592 0.000000 3 C 2.492637 1.489968 0.000000 4 C 2.888036 2.519120 1.522300 0.000000 5 C 2.394445 2.710620 2.519133 1.489713 0.000000 6 C 1.398779 2.393989 2.889878 2.494052 1.392661 7 H 3.393792 2.154811 1.122051 2.175452 3.290227 8 H 2.172289 1.102083 2.206289 3.506650 3.800381 9 H 1.099431 2.172956 3.468414 3.981527 3.396014 10 H 3.829211 3.287187 2.176952 1.120832 2.145057 11 H 3.463136 3.256817 2.167649 1.125713 2.120848 12 H 3.397344 3.799545 3.506793 2.207208 1.101998 13 H 2.172656 3.394506 3.984021 3.471164 2.172347 14 H 2.969225 2.116543 1.125918 2.170018 3.257084 15 C 3.784073 2.828930 2.971143 3.526369 3.797479 16 C 2.632861 2.166887 2.839614 3.200339 2.927790 17 C 2.991276 2.911904 3.175186 2.822996 2.171322 18 C 4.191613 3.755725 3.474530 2.957559 2.859861 19 O 4.544309 3.700522 3.355126 3.385369 3.748270 20 H 2.635684 2.429160 3.527828 4.062913 3.623686 21 H 3.288600 3.622971 4.036392 3.488305 2.404214 22 O 5.178821 4.827467 4.326574 3.485173 3.404981 23 O 4.528266 3.382884 3.530457 4.405414 4.878612 6 7 8 9 10 6 C 0.000000 7 H 3.834997 0.000000 8 H 3.396906 2.490473 0.000000 9 H 2.173208 4.312917 2.517949 0.000000 10 H 3.385294 2.284885 4.161628 4.926848 0.000000 11 H 2.978275 2.895444 4.213374 4.486925 1.804670 12 H 2.170915 4.162591 4.879043 4.312640 2.479521 13 H 1.099348 4.932213 4.310611 2.511463 4.303801 14 H 3.465262 1.802121 2.593804 3.798856 2.904518 15 C 4.193444 2.445950 2.930939 4.489812 3.368898 16 C 2.981789 2.896071 2.548642 3.268795 3.404570 17 C 2.638931 3.379212 3.652012 3.786263 2.860557 18 C 3.803345 3.295834 4.430966 5.104290 2.413490 19 O 4.559153 2.752390 4.074368 5.415905 2.800996 20 H 3.260523 3.681823 2.511469 2.893330 4.423332 21 H 2.641529 4.395610 4.400441 3.920372 3.611985 22 O 4.552932 4.139099 5.573287 6.130468 2.688428 23 O 5.180056 2.773101 3.092710 5.108373 4.250874 11 12 13 14 15 11 H 0.000000 12 H 2.602354 0.000000 13 H 3.812887 2.516693 0.000000 14 H 2.257368 4.216046 4.491660 0.000000 15 C 4.611486 4.484603 5.098969 3.990326 0.000000 16 C 4.286631 3.666871 3.765896 3.890474 1.488096 17 C 3.880003 2.556137 3.279263 4.263653 2.330804 18 C 3.985219 2.989108 4.523060 4.562880 2.277820 19 O 4.429611 4.148233 5.436115 4.397142 1.409187 20 H 5.082002 4.392205 3.868169 4.448084 2.246687 21 H 4.415333 2.472171 2.908012 5.058973 3.340472 22 O 4.320950 3.154423 5.159786 5.332031 3.405817 23 O 5.409710 5.636859 6.118262 4.356681 1.220364 16 17 18 19 20 16 C 0.000000 17 C 1.409895 0.000000 18 C 2.327988 1.488212 0.000000 19 O 2.360561 2.362651 1.410038 0.000000 20 H 1.092692 2.233134 3.342565 3.341182 0.000000 21 H 2.230783 1.088661 2.242992 3.338188 2.689614 22 O 3.536002 2.500615 1.220303 2.235799 4.527530 23 O 2.498984 3.538043 3.407506 2.238142 2.920105 21 22 23 21 H 0.000000 22 O 2.922256 0.000000 23 O 4.523039 4.441170 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 -2.291101 0.759082 -0.652674 2 6 0 -1.341788 1.366378 0.167140 3 6 0 -0.966907 0.725358 1.458868 4 6 0 -1.009847 -0.795747 1.416540 5 6 0 -1.417089 -1.342150 0.091835 6 6 0 -2.323030 -0.638599 -0.697970 7 1 0 0.051021 1.067627 1.783940 8 1 0 -1.147392 2.448649 0.093071 9 1 0 -2.886861 1.352811 -1.360702 10 1 0 -0.012032 -1.215114 1.707676 11 1 0 -1.753511 -1.162152 2.178079 12 1 0 -1.278499 -2.426642 -0.046257 13 1 0 -2.940994 -1.156647 -1.445174 14 1 0 -1.693177 1.093655 2.236416 15 6 0 1.450173 1.127980 -0.221403 16 6 0 0.306610 0.714464 -1.079131 17 6 0 0.286094 -0.695245 -1.089401 18 6 0 1.417400 -1.149558 -0.235866 19 8 0 2.085999 -0.022913 0.285529 20 1 0 -0.041394 1.365638 -1.884638 21 1 0 -0.073975 -1.323721 -1.902144 22 8 0 1.867748 -2.238601 0.080855 23 8 0 1.935468 2.202030 0.095130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215010 0.8740471 0.6706749 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 470.1194910084 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.010331 0.000604 -0.010501 Ang= 1.69 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) = -0.502475515070E-01 A.U. after 14 cycles NFock= 13 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 -0.000912223 -0.002481569 -0.000135514 2 6 0.000938215 0.000746591 -0.000242880 3 6 -0.000778568 -0.000570552 -0.000326160 4 6 -0.001665637 0.000600405 -0.000352654 5 6 0.001266868 -0.000183311 -0.000256891 6 6 -0.001486323 0.002726305 0.000929346 7 1 0.000857292 0.000728292 -0.000531630 8 1 -0.000204775 0.000330623 0.000357206 9 1 0.000094739 -0.000162085 -0.000373402 10 1 0.002099910 -0.000741833 0.000662621 11 1 0.000255862 -0.000545925 -0.000049773 12 1 -0.000068328 -0.000163061 0.000454244 13 1 0.000032083 0.000017834 -0.000310149 14 1 0.000246497 0.000157914 0.000082217 15 6 -0.000571526 0.000323145 -0.001128688 16 6 -0.000601331 -0.000190835 0.000737958 17 6 0.001473828 0.001622428 -0.000398572 18 6 -0.000215036 -0.000457752 0.000447870 19 8 -0.000307955 0.000133763 0.000197847 20 1 -0.000108652 0.000208592 0.000247551 21 1 -0.001903672 -0.001839359 -0.001390285 22 8 0.000691210 -0.000012986 0.000316793 23 8 0.000867522 -0.000246624 0.001062947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726305 RMS 0.000876457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002970505 RMS 0.000484511 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 36 37 38 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06492 0.00073 0.00592 0.00682 0.00943 Eigenvalues --- 0.01327 0.01344 0.02093 0.02255 0.02409 Eigenvalues --- 0.02679 0.02891 0.03202 0.03487 0.03746 Eigenvalues --- 0.04096 0.04893 0.05811 0.06463 0.07193 Eigenvalues --- 0.07617 0.08146 0.08322 0.08883 0.09658 Eigenvalues --- 0.09968 0.10149 0.10978 0.11321 0.11530 Eigenvalues --- 0.12376 0.13650 0.16968 0.17894 0.18828 Eigenvalues --- 0.19278 0.20231 0.22186 0.24197 0.25542 Eigenvalues --- 0.29099 0.30742 0.32041 0.34045 0.34535 Eigenvalues --- 0.35491 0.35912 0.36629 0.36796 0.37505 Eigenvalues --- 0.37836 0.44058 0.44767 0.47119 0.51656 Eigenvalues --- 0.53224 0.57858 0.64014 0.76580 0.83794 Eigenvalues --- 1.18328 1.21279 2.36279 Eigenvectors required to have negative eigenvalues: A46 D60 D50 D65 D59 1 -0.26724 0.24415 -0.21485 0.20358 -0.20117 D52 A25 D43 D29 D66 1 -0.20050 0.19214 -0.19018 0.18996 0.18258 RFO step: Lambda0=5.327031624D-06 Lambda=-2.02251123D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03053302 RMS(Int)= 0.00048131 Iteration 2 RMS(Cart)= 0.00062031 RMS(Int)= 0.00012561 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 0.00119 0.00000 0.00159 0.00161 2.63511 R2 2.64331 -0.00183 0.00000 -0.00447 -0.00445 2.63886 R3 2.07762 -0.00004 0.00000 0.00003 0.00003 2.07765 R4 2.81563 0.00025 0.00000 -0.00091 -0.00091 2.81472 R5 2.08263 0.00020 0.00000 0.00047 0.00047 2.08310 R6 2.87673 0.00033 0.00000 -0.00106 -0.00103 2.87570 R7 2.12037 0.00065 0.00000 0.00892 0.00895 2.12932 R8 2.12768 0.00010 0.00000 -0.00035 -0.00035 2.12733 R9 2.81515 -0.00036 0.00000 -0.00591 -0.00593 2.80922 R10 2.11807 0.00174 0.00000 0.00699 0.00700 2.12507 R11 2.12729 0.00002 0.00000 0.00027 0.00027 2.12756 R12 2.63175 0.00150 0.00000 -0.00041 -0.00040 2.63134 R13 2.08247 0.00014 0.00000 0.00036 0.00036 2.08283 R14 2.07747 0.00002 0.00000 0.00060 0.00060 2.07806 R15 4.62217 -0.00057 0.00000 -0.01889 -0.01895 4.60322 R16 4.56083 0.00052 0.00000 -0.01606 -0.01600 4.54484 R17 2.81209 0.00071 0.00000 0.00802 0.00800 2.82009 R18 2.66298 -0.00003 0.00000 -0.00047 -0.00058 2.66240 R19 2.30615 0.00006 0.00000 0.00070 0.00070 2.30685 R20 2.66432 0.00043 0.00000 -0.00263 -0.00260 2.66172 R21 2.06489 0.00006 0.00000 0.00117 0.00117 2.06606 R22 2.81231 0.00072 0.00000 0.00060 0.00064 2.81295 R23 2.05727 0.00297 0.00000 0.02001 0.02001 2.07728 R24 2.66459 -0.00013 0.00000 0.00080 0.00077 2.66536 R25 2.30604 0.00037 0.00000 0.00007 0.00007 2.30611 A1 2.06013 0.00023 0.00000 0.00104 0.00102 2.06114 A2 2.10905 -0.00005 0.00000 -0.00116 -0.00115 2.10790 A3 2.10179 -0.00017 0.00000 -0.00023 -0.00023 2.10156 A4 2.08738 -0.00023 0.00000 -0.00394 -0.00398 2.08340 A5 2.10431 0.00002 0.00000 -0.00134 -0.00135 2.10296 A6 2.02236 0.00017 0.00000 0.00002 -0.00003 2.02234 A7 1.98088 0.00006 0.00000 -0.00186 -0.00203 1.97885 A8 1.92643 0.00021 0.00000 -0.00469 -0.00466 1.92177 A9 1.87097 0.00000 0.00000 0.00063 0.00064 1.87160 A10 1.91606 -0.00012 0.00000 0.00136 0.00139 1.91745 A11 1.90483 0.00001 0.00000 0.00298 0.00308 1.90792 A12 1.86015 -0.00018 0.00000 0.00191 0.00190 1.86206 A13 1.98115 -0.00011 0.00000 0.00398 0.00383 1.98498 A14 1.91934 0.00005 0.00000 -0.00502 -0.00505 1.91429 A15 1.90187 0.00045 0.00000 0.00430 0.00437 1.90624 A16 1.91464 0.00033 0.00000 0.00209 0.00216 1.91680 A17 1.87715 -0.00045 0.00000 0.00525 0.00516 1.88232 A18 1.86566 -0.00028 0.00000 -0.01131 -0.01126 1.85440 A19 2.09075 -0.00002 0.00000 0.00285 0.00277 2.09352 A20 2.02418 -0.00019 0.00000 0.00020 0.00018 2.02436 A21 2.10355 0.00015 0.00000 0.00159 0.00160 2.10514 A22 2.06187 0.00007 0.00000 0.00140 0.00133 2.06321 A23 2.10099 -0.00011 0.00000 -0.00067 -0.00070 2.10029 A24 2.10955 -0.00002 0.00000 -0.00288 -0.00290 2.10665 A25 1.86392 0.00020 0.00000 -0.00010 -0.00063 1.86330 A26 1.59692 0.00071 0.00000 -0.00828 -0.00831 1.58861 A27 1.51378 -0.00020 0.00000 0.05331 0.05305 1.56683 A28 1.60734 -0.00095 0.00000 -0.03688 -0.03651 1.57083 A29 1.90407 -0.00012 0.00000 -0.00002 -0.00003 1.90404 A30 2.34572 0.00085 0.00000 0.00640 0.00613 2.35185 A31 2.03315 -0.00073 0.00000 -0.00627 -0.00600 2.02715 A32 1.86840 -0.00018 0.00000 -0.00511 -0.00516 1.86323 A33 2.09908 -0.00006 0.00000 -0.00641 -0.00653 2.09254 A34 2.19673 0.00018 0.00000 0.00006 -0.00003 2.19670 A35 1.86502 0.00008 0.00000 0.00693 0.00697 1.87199 A36 2.19872 0.00006 0.00000 -0.00182 -0.00192 2.19680 A37 2.09828 0.00003 0.00000 0.00398 0.00389 2.10218 A38 1.59072 0.00101 0.00000 -0.00741 -0.00758 1.58314 A39 1.57556 -0.00049 0.00000 -0.04110 -0.04131 1.53426 A40 1.55612 -0.00030 0.00000 0.04119 0.04130 1.59743 A41 1.90563 -0.00025 0.00000 -0.00458 -0.00467 1.90096 A42 2.34877 0.00032 0.00000 0.00408 0.00400 2.35276 A43 2.02875 -0.00007 0.00000 0.00047 0.00063 2.02938 A44 1.88136 0.00047 0.00000 0.00287 0.00295 1.88432 A45 2.77747 -0.00041 0.00000 0.05137 0.05101 2.82847 A46 4.37231 -0.00010 0.00000 0.00066 0.00063 4.37294 D1 -0.61189 0.00030 0.00000 -0.00119 -0.00123 -0.61312 D2 2.93654 0.00036 0.00000 0.01356 0.01351 2.95005 D3 2.69637 0.00024 0.00000 0.00123 0.00122 2.69759 D4 -0.03839 0.00030 0.00000 0.01599 0.01597 -0.02242 D5 0.01482 -0.00036 0.00000 -0.00492 -0.00493 0.00990 D6 -2.97094 0.00004 0.00000 0.01080 0.01083 -2.96011 D7 2.99048 -0.00029 0.00000 -0.00743 -0.00747 2.98301 D8 0.00471 0.00011 0.00000 0.00829 0.00829 0.01300 D9 0.57791 -0.00001 0.00000 0.02059 0.02058 0.59849 D10 2.73725 0.00004 0.00000 0.01740 0.01735 2.75459 D11 -1.52667 -0.00006 0.00000 0.01757 0.01753 -1.50914 D12 -2.95204 -0.00009 0.00000 0.00625 0.00625 -2.94579 D13 -0.79270 -0.00005 0.00000 0.00306 0.00302 -0.78968 D14 1.22657 -0.00015 0.00000 0.00323 0.00320 1.22977 D15 0.00080 -0.00021 0.00000 -0.03181 -0.03183 -0.03103 D16 2.15305 0.00018 0.00000 -0.03002 -0.03009 2.12296 D17 -2.09050 0.00013 0.00000 -0.04403 -0.04400 -2.13449 D18 -2.16418 -0.00044 0.00000 -0.02536 -0.02531 -2.18949 D19 -0.01193 -0.00005 0.00000 -0.02357 -0.02357 -0.03551 D20 2.02771 -0.00010 0.00000 -0.03758 -0.03748 1.99022 D21 2.08615 -0.00016 0.00000 -0.03014 -0.03018 2.05596 D22 -2.04479 0.00023 0.00000 -0.02835 -0.02845 -2.07323 D23 -0.00515 0.00018 0.00000 -0.04236 -0.04235 -0.04750 D24 -0.71427 -0.00001 0.00000 -0.03298 -0.03313 -0.74741 D25 1.48210 0.00013 0.00000 -0.03772 -0.03805 1.44405 D26 -2.74031 -0.00002 0.00000 -0.03238 -0.03256 -2.77286 D27 -0.57257 0.00009 0.00000 0.02734 0.02732 -0.54525 D28 2.94552 0.00023 0.00000 0.01409 0.01407 2.95959 D29 -2.72739 -0.00014 0.00000 0.02946 0.02952 -2.69787 D30 0.79070 0.00000 0.00000 0.01621 0.01627 0.80697 D31 1.53273 0.00027 0.00000 0.03887 0.03889 1.57162 D32 -1.23237 0.00041 0.00000 0.02562 0.02564 -1.20673 D33 -1.32257 0.00000 0.00000 0.03409 0.03406 -1.28852 D34 0.57310 -0.00008 0.00000 0.03666 0.03686 0.60996 D35 2.64929 -0.00037 0.00000 0.03623 0.03614 2.68543 D36 0.64411 -0.00009 0.00000 0.02945 0.02941 0.67353 D37 2.53979 -0.00018 0.00000 0.03202 0.03222 2.57200 D38 -1.66721 -0.00047 0.00000 0.03159 0.03150 -1.63571 D39 2.26583 0.00024 0.00000 0.04038 0.04036 2.30619 D40 -2.12168 0.00015 0.00000 0.04294 0.04316 -2.07852 D41 -0.04549 -0.00014 0.00000 0.04252 0.04245 -0.00304 D42 0.59019 0.00032 0.00000 -0.00808 -0.00805 0.58214 D43 -2.70803 -0.00009 0.00000 -0.02368 -0.02366 -2.73169 D44 -2.94520 0.00010 0.00000 0.00549 0.00553 -2.93967 D45 0.03977 -0.00031 0.00000 -0.01010 -0.01008 0.02969 D46 0.03409 -0.00014 0.00000 0.05286 0.05254 0.08663 D47 -1.86908 0.00002 0.00000 0.05203 0.05169 -1.81739 D48 2.38214 0.00071 0.00000 0.05596 0.05650 2.43864 D49 -1.53450 -0.00032 0.00000 -0.04639 -0.04611 -1.58061 D50 2.08380 -0.00026 0.00000 -0.02546 -0.02532 2.05848 D51 -0.01500 -0.00029 0.00000 0.00716 0.00716 -0.00785 D52 -2.67989 -0.00023 0.00000 0.02809 0.02795 -2.65194 D53 3.10107 0.00023 0.00000 0.01285 0.01300 3.11407 D54 0.43618 0.00029 0.00000 0.03379 0.03380 0.46998 D55 1.60196 0.00063 0.00000 0.00463 0.00445 1.60642 D56 0.02324 -0.00006 0.00000 -0.00503 -0.00510 0.01815 D57 -3.09798 -0.00050 0.00000 -0.00977 -0.00990 -3.10788 D58 0.00104 0.00051 0.00000 -0.00616 -0.00613 -0.00509 D59 -2.62479 0.00016 0.00000 -0.02562 -0.02564 -2.65043 D60 2.63168 0.00035 0.00000 -0.03101 -0.03095 2.60073 D61 0.00585 0.00000 0.00000 -0.05047 -0.05046 -0.04461 D62 1.59602 -0.00075 0.00000 -0.04298 -0.04320 1.55282 D63 0.01325 -0.00058 0.00000 0.00324 0.00318 0.01643 D64 -3.11734 -0.00017 0.00000 0.00763 0.00758 -3.10976 D65 -2.02572 -0.00041 0.00000 -0.02699 -0.02709 -2.05281 D66 2.67469 -0.00024 0.00000 0.01922 0.01928 2.69398 D67 -0.45589 0.00017 0.00000 0.02361 0.02369 -0.43220 D68 -1.61616 -0.00051 0.00000 0.02345 0.02355 -1.59261 D69 -0.02262 0.00038 0.00000 0.00124 0.00133 -0.02129 D70 3.11023 0.00007 0.00000 -0.00221 -0.00213 3.10811 Item Value Threshold Converged? Maximum Force 0.002971 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.102229 0.001800 NO RMS Displacement 0.030454 0.001200 NO Predicted change in Energy=-1.045528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528392 2.419592 0.812298 2 6 0 0.696967 3.081026 0.886229 3 6 0 1.733675 2.594088 1.838434 4 6 0 1.731834 1.082254 2.011915 5 6 0 0.671477 0.391817 1.231625 6 6 0 -0.539110 1.033832 0.984233 7 1 0 2.754421 2.940527 1.510254 8 1 0 0.781893 4.136940 0.581329 9 1 0 -1.431413 2.944874 0.469642 10 1 0 2.739975 0.668048 1.735022 11 1 0 1.577111 0.834153 3.099140 12 1 0 0.743771 -0.707034 1.185602 13 1 0 -1.447856 0.454135 0.766538 14 1 0 1.530218 3.083124 2.831774 15 6 0 2.861213 2.624596 -0.902729 16 6 0 1.429506 2.205055 -0.937991 17 6 0 1.412254 0.805960 -0.776235 18 6 0 2.826270 0.358729 -0.648467 19 8 0 3.670257 1.486989 -0.712340 20 1 0 0.703146 2.793240 -1.505238 21 1 0 0.644728 0.122024 -1.165441 22 8 0 3.378143 -0.722204 -0.520995 23 8 0 3.447896 3.689079 -1.016177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394442 0.000000 3 C 2.490051 1.489485 0.000000 4 C 2.887244 2.516587 1.521756 0.000000 5 C 2.393197 2.711419 2.519222 1.486577 0.000000 6 C 1.396426 2.393427 2.886107 2.493123 1.392447 7 H 3.396378 2.154592 1.126785 2.179571 3.303364 8 H 2.172437 1.102330 2.206036 3.504294 3.802765 9 H 1.099446 2.173036 3.466183 3.981720 3.394240 10 H 3.821197 3.273651 2.175538 1.124537 2.146717 11 H 3.489472 3.274152 2.170545 1.125856 2.122132 12 H 3.396107 3.800160 3.507636 2.204680 1.102188 13 H 2.170375 3.393398 3.981269 3.472165 2.170660 14 H 2.959128 2.116472 1.125732 2.171704 3.246697 15 C 3.804310 2.844761 2.964161 3.485609 3.786253 16 C 2.634939 2.152143 2.820001 3.170810 2.927401 17 C 2.982173 2.907121 3.183899 2.819974 2.179855 18 C 4.199375 3.781551 3.517851 2.966296 2.859891 19 O 4.563214 3.733206 3.388579 3.367916 3.737791 20 H 2.650900 2.408729 3.504539 4.044260 3.641188 21 H 3.250612 3.601079 4.039823 3.492769 2.412349 22 O 5.187444 4.861435 4.389645 3.518812 3.411563 23 O 4.556949 3.399484 3.505191 4.348534 4.861383 6 7 8 9 10 6 C 0.000000 7 H 3.841814 0.000000 8 H 3.396566 2.487001 0.000000 9 H 2.170965 4.313247 2.516391 0.000000 10 H 3.383767 2.283613 4.147084 4.917886 0.000000 11 H 2.998516 2.889192 4.228493 4.518918 1.800184 12 H 2.171854 4.177656 4.881668 4.310505 2.485466 13 H 1.099663 4.939069 4.309193 2.508426 4.303679 14 H 3.448931 1.807047 2.595193 3.790784 2.915298 15 C 4.201590 2.435920 2.968701 4.518033 3.286413 16 C 2.990344 2.879275 2.541636 3.273167 3.350331 17 C 2.637991 3.403796 3.651817 3.770093 2.843989 18 C 3.800955 3.366143 4.468417 5.105505 2.405025 19 O 4.560973 2.809173 4.127767 5.435949 2.743295 20 H 3.291835 3.650016 2.483040 2.911956 4.377716 21 H 2.618007 4.422003 4.380590 3.866825 3.619515 22 O 4.549093 4.234454 5.618444 6.128675 2.725743 23 O 5.191165 2.724719 3.140092 5.154528 4.146912 11 12 13 14 15 11 H 0.000000 12 H 2.594483 0.000000 13 H 3.838733 2.515385 0.000000 14 H 2.265293 4.206385 4.477244 0.000000 15 C 4.568322 4.465920 5.105432 3.991028 0.000000 16 C 4.266098 3.668807 3.774965 3.871986 1.492328 17 C 3.878983 2.566091 3.268664 4.268152 2.328717 18 C 3.978817 2.972619 4.503277 4.605882 2.280356 19 O 4.397139 4.120708 5.426689 4.437133 1.408882 20 H 5.079580 4.415222 3.906302 4.424675 2.246934 21 H 4.423021 2.494904 2.867359 5.052715 3.353311 22 O 4.332591 3.138888 5.131451 5.397815 3.407933 23 O 5.346614 5.611232 6.132808 4.341820 1.220733 16 17 18 19 20 16 C 0.000000 17 C 1.408521 0.000000 18 C 2.333172 1.488550 0.000000 19 O 2.363790 2.359334 1.410448 0.000000 20 H 1.093311 2.232389 3.341939 3.337473 0.000000 21 H 2.237549 1.099248 2.254422 3.349963 2.693375 22 O 3.541175 2.503029 1.220340 2.236622 4.525781 23 O 2.506459 3.537483 3.407764 2.234046 2.928371 21 22 23 21 H 0.000000 22 O 2.932506 0.000000 23 O 4.539153 4.439537 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 -2.316648 0.680401 -0.682273 2 6 0 -1.384186 1.351414 0.108122 3 6 0 -0.998044 0.778559 1.427704 4 6 0 -0.976808 -0.742977 1.442581 5 6 0 -1.384995 -1.359634 0.152996 6 6 0 -2.311755 -0.715882 -0.662852 7 1 0 0.006533 1.178562 1.744669 8 1 0 -1.229203 2.436479 -0.009119 9 1 0 -2.925553 1.224614 -1.418376 10 1 0 0.048271 -1.104627 1.730688 11 1 0 -1.678159 -1.115632 2.240569 12 1 0 -1.214428 -2.444662 0.061126 13 1 0 -2.907802 -1.283610 -1.392010 14 1 0 -1.746164 1.147920 2.183457 15 6 0 1.432540 1.140493 -0.229859 16 6 0 0.287884 0.701618 -1.080856 17 6 0 0.293885 -0.706876 -1.074618 18 6 0 1.440598 -1.139849 -0.230008 19 8 0 2.093164 0.003577 0.276053 20 1 0 -0.056133 1.337026 -1.901367 21 1 0 -0.082807 -1.356113 -1.877699 22 8 0 1.916158 -2.218018 0.087206 23 8 0 1.902005 2.221496 0.088298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239235 0.8714364 0.6685168 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 469.9860195513 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.012148 -0.000847 -0.009000 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502000176685E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322119 -0.000458421 -0.000581339 2 6 0.001064872 0.000991538 -0.000018501 3 6 0.001579897 0.000396977 -0.000901202 4 6 0.002712504 0.000318752 0.001294084 5 6 0.001006649 -0.000805580 -0.001670918 6 6 -0.001773353 0.000501309 -0.000120346 7 1 -0.001567687 -0.000299423 0.000854499 8 1 -0.000145967 0.000138310 0.000211436 9 1 -0.000017707 -0.000037652 -0.000192084 10 1 0.000317246 -0.000267114 0.000626654 11 1 -0.000427499 -0.000042088 -0.000073265 12 1 -0.000229682 -0.000055593 0.000373190 13 1 -0.000160546 0.000064669 0.000351453 14 1 0.000473963 -0.000035634 0.000087553 15 6 -0.001153315 0.000228084 -0.000582630 16 6 0.002053365 0.001867674 -0.000583225 17 6 -0.003878696 -0.005396955 -0.001203651 18 6 -0.001536861 0.001148180 -0.000363275 19 8 -0.000194185 -0.000541604 0.000384460 20 1 -0.000100224 -0.000016149 0.000172374 21 1 0.003682267 0.002596404 0.000755269 22 8 0.000187938 0.000476030 0.000467064 23 8 -0.000570859 -0.000771716 0.000712401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396955 RMS 0.001274690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004453924 RMS 0.000618213 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 34 36 37 38 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06465 0.00001 0.00513 0.00679 0.00999 Eigenvalues --- 0.01326 0.01405 0.02074 0.02252 0.02398 Eigenvalues --- 0.02722 0.02894 0.03225 0.03523 0.03764 Eigenvalues --- 0.04091 0.04902 0.05813 0.06476 0.07182 Eigenvalues --- 0.07646 0.08138 0.08296 0.08889 0.09638 Eigenvalues --- 0.09950 0.10132 0.10971 0.11312 0.11522 Eigenvalues --- 0.12462 0.13589 0.17030 0.17958 0.18892 Eigenvalues --- 0.19431 0.20330 0.22247 0.24448 0.25909 Eigenvalues --- 0.29238 0.30777 0.32060 0.34048 0.34561 Eigenvalues --- 0.35495 0.35950 0.36631 0.36797 0.37508 Eigenvalues --- 0.37883 0.44102 0.44800 0.47139 0.51685 Eigenvalues --- 0.53336 0.57987 0.64080 0.76621 0.83927 Eigenvalues --- 1.18330 1.21298 2.40213 Eigenvectors required to have negative eigenvalues: A46 D60 D65 D50 D52 1 -0.26513 0.25595 0.20834 -0.20686 -0.20544 D11 D43 A25 D59 D9 1 -0.18767 -0.18582 0.18465 -0.18431 -0.18158 RFO step: Lambda0=3.509131291D-05 Lambda=-2.62867636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03129267 RMS(Int)= 0.00053188 Iteration 2 RMS(Cart)= 0.00071143 RMS(Int)= 0.00013873 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00013873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 0.00154 0.00000 -0.00071 -0.00069 2.63443 R2 2.63886 0.00020 0.00000 0.00083 0.00086 2.63973 R3 2.07765 0.00006 0.00000 0.00013 0.00013 2.07778 R4 2.81472 0.00067 0.00000 0.00060 0.00059 2.81531 R5 2.08310 0.00006 0.00000 -0.00008 -0.00008 2.08302 R6 2.87570 0.00033 0.00000 0.00069 0.00074 2.87644 R7 2.12932 -0.00224 0.00000 -0.00202 -0.00198 2.12733 R8 2.12733 -0.00002 0.00000 0.00052 0.00052 2.12785 R9 2.80922 0.00156 0.00000 0.00298 0.00297 2.81219 R10 2.12507 -0.00049 0.00000 -0.00234 -0.00230 2.12277 R11 2.12756 0.00000 0.00000 0.00013 0.00013 2.12769 R12 2.63134 0.00200 0.00000 0.00158 0.00160 2.63294 R13 2.08283 0.00002 0.00000 -0.00006 -0.00006 2.08277 R14 2.07806 0.00003 0.00000 -0.00030 -0.00030 2.07777 R15 4.60322 -0.00004 0.00000 0.00240 0.00243 4.60565 R16 4.54484 0.00023 0.00000 0.02871 0.02868 4.57352 R17 2.82009 -0.00130 0.00000 -0.00530 -0.00530 2.81480 R18 2.66240 -0.00004 0.00000 0.00154 0.00137 2.66378 R19 2.30685 -0.00101 0.00000 -0.00013 -0.00013 2.30673 R20 2.66172 0.00156 0.00000 0.00082 0.00088 2.66259 R21 2.06606 -0.00003 0.00000 -0.00074 -0.00074 2.06532 R22 2.81295 -0.00079 0.00000 0.00140 0.00143 2.81439 R23 2.07728 -0.00445 0.00000 -0.00684 -0.00684 2.07043 R24 2.66536 -0.00052 0.00000 -0.00153 -0.00159 2.66377 R25 2.30611 -0.00029 0.00000 0.00014 0.00014 2.30625 A1 2.06114 -0.00007 0.00000 0.00083 0.00079 2.06193 A2 2.10790 0.00009 0.00000 -0.00058 -0.00056 2.10735 A3 2.10156 0.00001 0.00000 -0.00036 -0.00034 2.10122 A4 2.08340 0.00016 0.00000 0.00551 0.00538 2.08878 A5 2.10296 -0.00015 0.00000 0.00016 0.00016 2.10312 A6 2.02234 -0.00002 0.00000 0.00005 0.00005 2.02239 A7 1.97885 0.00037 0.00000 0.00177 0.00148 1.98033 A8 1.92177 -0.00009 0.00000 0.00588 0.00586 1.92763 A9 1.87160 0.00008 0.00000 0.00158 0.00163 1.87324 A10 1.91745 -0.00006 0.00000 -0.00139 -0.00123 1.91622 A11 1.90792 -0.00017 0.00000 -0.00219 -0.00209 1.90583 A12 1.86206 -0.00016 0.00000 -0.00618 -0.00620 1.85586 A13 1.98498 -0.00029 0.00000 -0.00182 -0.00209 1.98289 A14 1.91429 0.00029 0.00000 0.00460 0.00459 1.91888 A15 1.90624 -0.00021 0.00000 -0.00225 -0.00214 1.90410 A16 1.91680 -0.00003 0.00000 0.00031 0.00045 1.91725 A17 1.88232 0.00029 0.00000 -0.00562 -0.00562 1.87669 A18 1.85440 -0.00004 0.00000 0.00506 0.00507 1.85946 A19 2.09352 0.00002 0.00000 -0.00427 -0.00441 2.08911 A20 2.02436 -0.00002 0.00000 -0.00091 -0.00092 2.02344 A21 2.10514 -0.00010 0.00000 -0.00082 -0.00083 2.10432 A22 2.06321 -0.00012 0.00000 -0.00129 -0.00134 2.06186 A23 2.10029 0.00001 0.00000 0.00048 0.00050 2.10080 A24 2.10665 0.00012 0.00000 0.00139 0.00141 2.10806 A25 1.86330 0.00000 0.00000 0.00749 0.00692 1.87022 A26 1.58861 0.00124 0.00000 0.00536 0.00524 1.59384 A27 1.56683 -0.00045 0.00000 -0.04993 -0.05023 1.51660 A28 1.57083 -0.00082 0.00000 0.03070 0.03087 1.60169 A29 1.90404 0.00001 0.00000 -0.00120 -0.00124 1.90280 A30 2.35185 -0.00006 0.00000 0.00205 0.00189 2.35374 A31 2.02715 0.00005 0.00000 -0.00081 -0.00062 2.02653 A32 1.86323 0.00013 0.00000 0.00445 0.00440 1.86764 A33 2.09254 -0.00012 0.00000 0.00479 0.00468 2.09722 A34 2.19670 0.00003 0.00000 0.00204 0.00198 2.19868 A35 1.87199 -0.00059 0.00000 -0.00473 -0.00472 1.86727 A36 2.19680 0.00064 0.00000 -0.00102 -0.00107 2.19573 A37 2.10218 -0.00016 0.00000 -0.00312 -0.00321 2.09897 A38 1.58314 0.00150 0.00000 0.00926 0.00906 1.59220 A39 1.53426 -0.00074 0.00000 0.05177 0.05154 1.58580 A40 1.59743 -0.00064 0.00000 -0.05331 -0.05307 1.54436 A41 1.90096 0.00035 0.00000 0.00242 0.00228 1.90324 A42 2.35276 -0.00029 0.00000 -0.00074 -0.00090 2.35186 A43 2.02938 -0.00007 0.00000 -0.00158 -0.00131 2.02806 A44 1.88432 0.00011 0.00000 -0.00071 -0.00059 1.88373 A45 2.82847 -0.00061 0.00000 -0.06072 -0.06118 2.76729 A46 4.37294 0.00019 0.00000 0.00642 0.00629 4.37923 D1 -0.61312 0.00027 0.00000 0.00719 0.00720 -0.60593 D2 2.95005 0.00028 0.00000 -0.00822 -0.00822 2.94183 D3 2.69759 0.00006 0.00000 0.00793 0.00794 2.70553 D4 -0.02242 0.00006 0.00000 -0.00747 -0.00748 -0.02990 D5 0.00990 -0.00028 0.00000 0.00459 0.00459 0.01449 D6 -2.96011 -0.00038 0.00000 0.00068 0.00068 -2.95942 D7 2.98301 -0.00006 0.00000 0.00383 0.00383 2.98684 D8 0.01300 -0.00016 0.00000 -0.00008 -0.00008 0.01293 D9 0.59849 -0.00003 0.00000 -0.03294 -0.03296 0.56553 D10 2.75459 0.00009 0.00000 -0.02899 -0.02900 2.72559 D11 -1.50914 -0.00010 0.00000 -0.03237 -0.03239 -1.54152 D12 -2.94579 -0.00007 0.00000 -0.01828 -0.01829 -2.96408 D13 -0.78968 0.00005 0.00000 -0.01433 -0.01433 -0.80401 D14 1.22977 -0.00014 0.00000 -0.01771 -0.01771 1.21206 D15 -0.03103 -0.00002 0.00000 0.04381 0.04381 0.01278 D16 2.12296 -0.00004 0.00000 0.04642 0.04640 2.16936 D17 -2.13449 -0.00005 0.00000 0.05381 0.05387 -2.08062 D18 -2.18949 -0.00013 0.00000 0.03590 0.03600 -2.15349 D19 -0.03551 -0.00015 0.00000 0.03851 0.03859 0.00309 D20 1.99022 -0.00016 0.00000 0.04591 0.04606 2.03629 D21 2.05596 0.00020 0.00000 0.04544 0.04539 2.10135 D22 -2.07323 0.00018 0.00000 0.04805 0.04798 -2.02526 D23 -0.04750 0.00017 0.00000 0.05544 0.05545 0.00794 D24 -0.74741 -0.00021 0.00000 0.03555 0.03545 -0.71195 D25 1.44405 0.00016 0.00000 0.04098 0.04063 1.48468 D26 -2.77286 -0.00017 0.00000 0.03409 0.03398 -2.73889 D27 -0.54525 0.00002 0.00000 -0.03432 -0.03433 -0.57958 D28 2.95959 0.00031 0.00000 -0.01679 -0.01683 2.94276 D29 -2.69787 -0.00013 0.00000 -0.03926 -0.03917 -2.73704 D30 0.80697 0.00016 0.00000 -0.02174 -0.02167 0.78530 D31 1.57162 -0.00023 0.00000 -0.04233 -0.04232 1.52930 D32 -1.20673 0.00006 0.00000 -0.02481 -0.02482 -1.23155 D33 -1.28852 -0.00030 0.00000 -0.03380 -0.03373 -1.32225 D34 0.60996 0.00030 0.00000 -0.04266 -0.04228 0.56768 D35 2.68543 -0.00021 0.00000 -0.04117 -0.04126 2.64418 D36 0.67353 -0.00059 0.00000 -0.02612 -0.02613 0.64740 D37 2.57200 0.00001 0.00000 -0.03498 -0.03467 2.53733 D38 -1.63571 -0.00050 0.00000 -0.03349 -0.03365 -1.66936 D39 2.30619 -0.00044 0.00000 -0.04110 -0.04110 2.26508 D40 -2.07852 0.00016 0.00000 -0.04995 -0.04965 -2.12817 D41 -0.00304 -0.00036 0.00000 -0.04846 -0.04863 -0.05167 D42 0.58214 0.00011 0.00000 0.00861 0.00861 0.59075 D43 -2.73169 0.00021 0.00000 0.01245 0.01244 -2.71925 D44 -2.93967 -0.00018 0.00000 -0.00979 -0.00978 -2.94945 D45 0.02969 -0.00008 0.00000 -0.00596 -0.00595 0.02374 D46 0.08663 0.00003 0.00000 -0.05538 -0.05560 0.03104 D47 -1.81739 0.00002 0.00000 -0.05331 -0.05365 -1.87104 D48 2.43864 -0.00003 0.00000 -0.05247 -0.05212 2.38652 D49 -1.58061 0.00020 0.00000 0.04687 0.04721 -1.53341 D50 2.05848 0.00013 0.00000 0.02678 0.02700 2.08548 D51 -0.00785 0.00016 0.00000 -0.00415 -0.00415 -0.01199 D52 -2.65194 0.00008 0.00000 -0.02423 -0.02436 -2.67630 D53 3.11407 0.00013 0.00000 -0.00176 -0.00167 3.11240 D54 0.46998 0.00005 0.00000 -0.02184 -0.02188 0.44810 D55 1.60642 0.00079 0.00000 -0.01570 -0.01590 1.59052 D56 0.01815 -0.00036 0.00000 -0.00408 -0.00413 0.01402 D57 -3.10788 -0.00034 0.00000 -0.00601 -0.00612 -3.11400 D58 -0.00509 0.00010 0.00000 0.01023 0.01025 0.00516 D59 -2.65043 0.00041 0.00000 0.02944 0.02937 -2.62105 D60 2.60073 0.00014 0.00000 0.03295 0.03303 2.63376 D61 -0.04461 0.00045 0.00000 0.05216 0.05216 0.00755 D62 1.55282 -0.00059 0.00000 0.04479 0.04451 1.59733 D63 0.01643 -0.00033 0.00000 -0.01311 -0.01316 0.00327 D64 -3.10976 -0.00002 0.00000 -0.02125 -0.02132 -3.13107 D65 -2.05281 -0.00060 0.00000 0.02758 0.02742 -2.02539 D66 2.69398 -0.00034 0.00000 -0.03032 -0.03025 2.66373 D67 -0.43220 -0.00003 0.00000 -0.03846 -0.03840 -0.47061 D68 -1.59261 -0.00090 0.00000 -0.01703 -0.01680 -1.60941 D69 -0.02129 0.00042 0.00000 0.01042 0.01050 -0.01079 D70 3.10811 0.00017 0.00000 0.01685 0.01695 3.12506 Item Value Threshold Converged? Maximum Force 0.004454 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.114599 0.001800 NO RMS Displacement 0.031442 0.001200 NO Predicted change in Energy=-1.250356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518890 2.429414 0.816948 2 6 0 0.711806 3.079406 0.896674 3 6 0 1.753550 2.574053 1.834159 4 6 0 1.718657 1.063952 2.022067 5 6 0 0.663149 0.387744 1.220052 6 6 0 -0.542421 1.041650 0.974558 7 1 0 2.777878 2.892044 1.492228 8 1 0 0.807336 4.135384 0.595314 9 1 0 -1.417222 2.966237 0.479673 10 1 0 2.723229 0.624217 1.778512 11 1 0 1.521570 0.832090 3.106090 12 1 0 0.724427 -0.711654 1.171950 13 1 0 -1.456077 0.472270 0.751060 14 1 0 1.581810 3.074866 2.827934 15 6 0 2.835669 2.644474 -0.931682 16 6 0 1.414903 2.197716 -0.954441 17 6 0 1.419149 0.800786 -0.770581 18 6 0 2.842056 0.385169 -0.626923 19 8 0 3.665976 1.525051 -0.720778 20 1 0 0.668238 2.769754 -1.510979 21 1 0 0.676547 0.099774 -1.167470 22 8 0 3.413327 -0.680343 -0.460352 23 8 0 3.403316 3.716794 -1.065589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394079 0.000000 3 C 2.493917 1.489796 0.000000 4 C 2.885033 2.518395 1.522147 0.000000 5 C 2.393351 2.711455 2.519137 1.488147 0.000000 6 C 1.396884 2.394075 2.891134 2.492036 1.393291 7 H 3.396867 2.158343 1.125737 2.178210 3.289024 8 H 2.172171 1.102285 2.206312 3.507111 3.802091 9 H 1.099515 2.172430 3.470193 3.978870 3.394810 10 H 3.833363 3.294148 2.178355 1.123321 2.147492 11 H 3.457614 3.253870 2.169345 1.125926 2.119309 12 H 3.396789 3.801062 3.506207 2.205440 1.102154 13 H 2.170962 3.393829 3.986515 3.470516 2.172146 14 H 2.978861 2.118182 1.126009 2.170697 3.263411 15 C 3.789066 2.835991 2.970828 3.531345 3.800346 16 C 2.632690 2.167567 2.834185 3.199576 2.927380 17 C 2.988088 2.910701 3.168750 2.820965 2.169046 18 C 4.190424 3.757423 3.468859 2.956335 2.856388 19 O 4.549239 3.709353 3.359388 3.395271 3.751967 20 H 2.635213 2.427874 3.522237 4.061472 3.623883 21 H 3.285454 3.624933 4.036307 3.491243 2.404864 22 O 5.173434 4.824464 4.314016 3.475180 3.395297 23 O 4.537069 3.391308 3.526490 4.405596 4.880087 6 7 8 9 10 6 C 0.000000 7 H 3.836186 0.000000 8 H 3.396595 2.496675 0.000000 9 H 2.171226 4.316206 2.515737 0.000000 10 H 3.388961 2.286478 4.171198 4.931062 0.000000 11 H 2.974458 2.902804 4.210211 4.482092 1.802681 12 H 2.172083 4.160033 4.881922 4.311935 2.479451 13 H 1.099506 4.932648 4.308793 2.508990 4.306430 14 H 3.475820 1.802253 2.590193 3.810554 2.899966 15 C 4.196937 2.437205 2.944260 4.492497 3.382193 16 C 2.981383 2.885477 2.554493 3.266227 3.414183 17 C 2.636528 3.367463 3.655069 3.781178 2.868741 18 C 3.801367 3.283190 4.438250 5.101755 2.420202 19 O 4.562724 2.748597 4.088737 5.418210 2.818994 20 H 3.260357 3.672163 2.514113 2.889713 4.432501 21 H 2.638427 4.391623 4.405753 3.913254 3.625294 22 O 4.546666 4.120474 5.576455 6.124981 2.681534 23 O 5.185310 2.759314 3.110134 5.117495 4.256226 11 12 13 14 15 11 H 0.000000 12 H 2.599900 0.000000 13 H 3.813400 2.516629 0.000000 14 H 2.260762 4.220797 4.507291 0.000000 15 C 4.616838 4.488452 5.095996 3.986492 0.000000 16 C 4.285350 3.669159 3.758780 3.886337 1.489525 17 C 3.878151 2.558035 3.269593 4.259955 2.330594 18 C 3.984822 2.987192 4.514462 4.556175 2.279776 19 O 4.441126 4.151864 5.432319 4.397617 1.409609 20 H 5.079374 4.395619 3.861084 4.444533 2.247006 21 H 4.417428 2.476609 2.892680 5.062996 3.345579 22 O 4.311115 3.145723 5.148508 5.316848 3.407381 23 O 5.409750 5.638633 6.118893 4.346203 1.220666 16 17 18 19 20 16 C 0.000000 17 C 1.408984 0.000000 18 C 2.330099 1.489309 0.000000 19 O 2.361018 2.361202 1.409604 0.000000 20 H 1.092918 2.233582 3.345637 3.340679 0.000000 21 H 2.234259 1.095626 2.250126 3.341801 2.691999 22 O 3.538509 2.503344 1.220415 2.235042 4.532383 23 O 2.504743 3.539358 3.406930 2.234195 2.928465 21 22 23 21 H 0.000000 22 O 2.932331 0.000000 23 O 4.530837 4.438607 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 -2.291379 0.764981 -0.648749 2 6 0 -1.340440 1.371488 0.170593 3 6 0 -0.957863 0.727471 1.458370 4 6 0 -1.012605 -0.793083 1.415370 5 6 0 -1.420380 -1.337644 0.091831 6 6 0 -2.326303 -0.630665 -0.696042 7 1 0 0.068602 1.063095 1.776189 8 1 0 -1.149687 2.454792 0.099186 9 1 0 -2.884449 1.360575 -1.357599 10 1 0 -0.017725 -1.220900 1.713761 11 1 0 -1.758927 -1.156478 2.176066 12 1 0 -1.286589 -2.423086 -0.044764 13 1 0 -2.937854 -1.146125 -1.450509 14 1 0 -1.671099 1.101515 2.245316 15 6 0 1.456813 1.124741 -0.226069 16 6 0 0.305533 0.716821 -1.078620 17 6 0 0.279903 -0.691884 -1.090029 18 6 0 1.410909 -1.154538 -0.238668 19 8 0 2.092088 -0.030944 0.271741 20 1 0 -0.042607 1.371800 -1.881285 21 1 0 -0.087103 -1.319683 -1.909523 22 8 0 1.851357 -2.245253 0.086538 23 8 0 1.949343 2.192244 0.102377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223220 0.8737532 0.6705187 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 470.0953753314 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.012552 0.000195 0.011084 Ang= -1.92 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) = -0.503088052245E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712666 -0.000427588 -0.000364164 2 6 0.001043140 0.000535527 -0.000228337 3 6 0.000957352 0.000019967 -0.000440493 4 6 0.000787949 0.000361442 0.000501346 5 6 0.000613390 -0.000332943 -0.000664058 6 6 -0.001162626 0.000701226 0.000196179 7 1 -0.001222128 0.000061171 -0.000055829 8 1 -0.000104948 0.000088627 0.000212203 9 1 0.000016142 -0.000046558 -0.000193938 10 1 0.000737011 -0.000165232 0.000499746 11 1 0.000057707 -0.000216006 -0.000000871 12 1 -0.000122624 -0.000067750 0.000198981 13 1 -0.000093374 0.000032260 0.000197937 14 1 0.000050367 0.000007090 -0.000025174 15 6 -0.000326238 -0.000019267 -0.000430304 16 6 0.000695946 0.001513034 0.000318138 17 6 -0.001275877 -0.002858231 -0.001552341 18 6 -0.000953596 0.000293469 0.000063830 19 8 -0.000202694 -0.000129492 0.000504495 20 1 -0.000016150 -0.000004543 0.000257220 21 1 0.001493034 0.001058674 0.000287886 22 8 0.000199594 0.000134354 0.000077022 23 8 -0.000458710 -0.000539229 0.000640525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858231 RMS 0.000669420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793616 RMS 0.000363299 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06824 0.00148 0.00274 0.00703 0.00944 Eigenvalues --- 0.01326 0.01415 0.02061 0.02261 0.02395 Eigenvalues --- 0.02722 0.02894 0.03189 0.03505 0.03766 Eigenvalues --- 0.04066 0.04908 0.05828 0.06441 0.07191 Eigenvalues --- 0.07625 0.08157 0.08306 0.08900 0.09660 Eigenvalues --- 0.09922 0.10140 0.10977 0.11309 0.11525 Eigenvalues --- 0.12386 0.13510 0.17032 0.17997 0.18888 Eigenvalues --- 0.19452 0.20236 0.22174 0.24853 0.26294 Eigenvalues --- 0.29320 0.30867 0.32060 0.34054 0.34557 Eigenvalues --- 0.35494 0.35958 0.36631 0.36811 0.37523 Eigenvalues --- 0.37929 0.44098 0.44796 0.47137 0.51672 Eigenvalues --- 0.53159 0.57893 0.64004 0.76586 0.83868 Eigenvalues --- 1.18326 1.21314 2.35449 Eigenvectors required to have negative eigenvalues: A46 D60 D52 D65 D50 1 0.27470 -0.25569 0.21531 -0.21013 0.20842 D59 D29 A25 D66 D43 1 0.18974 -0.18932 -0.18294 -0.17836 0.17521 RFO step: Lambda0=1.085045846D-05 Lambda=-1.43961674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02546233 RMS(Int)= 0.00036510 Iteration 2 RMS(Cart)= 0.00050012 RMS(Int)= 0.00012199 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 0.00085 0.00000 -0.00144 -0.00143 2.63299 R2 2.63973 -0.00011 0.00000 0.00363 0.00367 2.64340 R3 2.07778 0.00002 0.00000 0.00013 0.00013 2.07791 R4 2.81531 0.00011 0.00000 -0.00315 -0.00317 2.81214 R5 2.08302 0.00002 0.00000 -0.00047 -0.00047 2.08255 R6 2.87644 0.00014 0.00000 -0.00024 -0.00032 2.87613 R7 2.12733 -0.00154 0.00000 -0.00799 -0.00804 2.11929 R8 2.12785 -0.00003 0.00000 0.00051 0.00051 2.12836 R9 2.81219 0.00065 0.00000 0.00460 0.00459 2.81678 R10 2.12277 0.00028 0.00000 -0.00565 -0.00568 2.11709 R11 2.12769 0.00003 0.00000 0.00082 0.00082 2.12851 R12 2.63294 0.00127 0.00000 -0.00027 -0.00024 2.63270 R13 2.08277 0.00005 0.00000 0.00006 0.00006 2.08283 R14 2.07777 0.00002 0.00000 0.00006 0.00006 2.07782 R15 4.60565 -0.00058 0.00000 -0.04323 -0.04334 4.56231 R16 4.57352 0.00043 0.00000 0.04072 0.04085 4.61437 R17 2.81480 -0.00061 0.00000 -0.00637 -0.00639 2.80841 R18 2.66378 0.00001 0.00000 0.00131 0.00133 2.66511 R19 2.30673 -0.00076 0.00000 -0.00057 -0.00057 2.30615 R20 2.66259 0.00113 0.00000 0.00426 0.00422 2.66682 R21 2.06532 -0.00012 0.00000 -0.00103 -0.00103 2.06429 R22 2.81439 -0.00043 0.00000 -0.00162 -0.00163 2.81276 R23 2.07043 -0.00179 0.00000 -0.01672 -0.01672 2.05371 R24 2.66377 -0.00019 0.00000 -0.00139 -0.00129 2.66248 R25 2.30625 -0.00001 0.00000 -0.00013 -0.00013 2.30612 A1 2.06193 0.00003 0.00000 0.00197 0.00190 2.06383 A2 2.10735 0.00002 0.00000 0.00053 0.00056 2.10791 A3 2.10122 -0.00003 0.00000 -0.00218 -0.00216 2.09905 A4 2.08878 -0.00004 0.00000 0.00394 0.00388 2.09267 A5 2.10312 -0.00006 0.00000 -0.00284 -0.00278 2.10034 A6 2.02239 0.00006 0.00000 -0.00035 -0.00035 2.02204 A7 1.98033 0.00033 0.00000 0.00321 0.00316 1.98349 A8 1.92763 -0.00023 0.00000 -0.00817 -0.00799 1.91964 A9 1.87324 -0.00002 0.00000 0.00716 0.00708 1.88032 A10 1.91622 0.00004 0.00000 0.00711 0.00683 1.92305 A11 1.90583 -0.00007 0.00000 0.00030 0.00043 1.90626 A12 1.85586 -0.00008 0.00000 -0.01051 -0.01043 1.84543 A13 1.98289 -0.00022 0.00000 0.00060 0.00063 1.98352 A14 1.91888 0.00012 0.00000 0.00111 0.00094 1.91982 A15 1.90410 0.00008 0.00000 -0.00693 -0.00678 1.89732 A16 1.91725 0.00013 0.00000 0.00185 0.00188 1.91913 A17 1.87669 -0.00001 0.00000 0.00511 0.00493 1.88162 A18 1.85946 -0.00010 0.00000 -0.00194 -0.00181 1.85766 A19 2.08911 -0.00002 0.00000 -0.00117 -0.00122 2.08789 A20 2.02344 -0.00004 0.00000 0.00116 0.00117 2.02461 A21 2.10432 0.00001 0.00000 0.00041 0.00045 2.10477 A22 2.06186 -0.00010 0.00000 0.00130 0.00125 2.06312 A23 2.10080 0.00001 0.00000 -0.00240 -0.00239 2.09840 A24 2.10806 0.00007 0.00000 0.00002 0.00003 2.10809 A25 1.87022 0.00020 0.00000 0.02039 0.01979 1.89001 A26 1.59384 0.00075 0.00000 -0.00846 -0.00855 1.58530 A27 1.51660 -0.00019 0.00000 0.05050 0.05027 1.56688 A28 1.60169 -0.00073 0.00000 -0.03429 -0.03417 1.56753 A29 1.90280 0.00006 0.00000 0.00233 0.00229 1.90509 A30 2.35374 -0.00010 0.00000 -0.00042 -0.00072 2.35302 A31 2.02653 0.00004 0.00000 -0.00183 -0.00150 2.02503 A32 1.86764 -0.00013 0.00000 -0.00175 -0.00173 1.86590 A33 2.09722 0.00001 0.00000 0.00165 0.00160 2.09882 A34 2.19868 0.00006 0.00000 -0.00353 -0.00350 2.19518 A35 1.86727 -0.00014 0.00000 0.00073 0.00074 1.86801 A36 2.19573 0.00033 0.00000 0.00185 0.00182 2.19755 A37 2.09897 -0.00010 0.00000 0.00339 0.00336 2.10233 A38 1.59220 0.00101 0.00000 -0.00180 -0.00185 1.59034 A39 1.58580 -0.00068 0.00000 -0.02736 -0.02739 1.55841 A40 1.54436 -0.00020 0.00000 0.01786 0.01796 1.56232 A41 1.90324 0.00004 0.00000 -0.00061 -0.00066 1.90258 A42 2.35186 -0.00008 0.00000 -0.00191 -0.00193 2.34993 A43 2.02806 0.00004 0.00000 0.00256 0.00262 2.03068 A44 1.88373 0.00017 0.00000 -0.00050 -0.00053 1.88320 A45 2.76729 -0.00050 0.00000 0.01396 0.01356 2.78085 A46 4.37923 -0.00002 0.00000 0.00964 0.00972 4.38895 D1 -0.60593 0.00020 0.00000 0.01834 0.01826 -0.58767 D2 2.94183 0.00032 0.00000 0.01628 0.01620 2.95803 D3 2.70553 0.00003 0.00000 0.01644 0.01641 2.72194 D4 -0.02990 0.00014 0.00000 0.01439 0.01435 -0.01555 D5 0.01449 -0.00031 0.00000 -0.01130 -0.01130 0.00319 D6 -2.95942 -0.00024 0.00000 -0.00413 -0.00410 -2.96352 D7 2.98684 -0.00013 0.00000 -0.00914 -0.00919 2.97765 D8 0.01293 -0.00006 0.00000 -0.00197 -0.00198 0.01094 D9 0.56553 0.00013 0.00000 -0.01414 -0.01405 0.55148 D10 2.72559 0.00025 0.00000 -0.00870 -0.00890 2.71668 D11 -1.54152 0.00002 0.00000 -0.02145 -0.02152 -1.56304 D12 -2.96408 -0.00001 0.00000 -0.01280 -0.01269 -2.97677 D13 -0.80401 0.00012 0.00000 -0.00736 -0.00755 -0.81156 D14 1.21206 -0.00011 0.00000 -0.02011 -0.02016 1.19190 D15 0.01278 -0.00022 0.00000 0.00388 0.00385 0.01664 D16 2.16936 -0.00011 0.00000 0.00759 0.00750 2.17686 D17 -2.08062 -0.00012 0.00000 0.00188 0.00195 -2.07867 D18 -2.15349 -0.00019 0.00000 0.00679 0.00677 -2.14672 D19 0.00309 -0.00008 0.00000 0.01050 0.01042 0.01350 D20 2.03629 -0.00009 0.00000 0.00479 0.00487 2.04116 D21 2.10135 -0.00007 0.00000 0.01526 0.01523 2.11658 D22 -2.02526 0.00004 0.00000 0.01896 0.01887 -2.00638 D23 0.00794 0.00003 0.00000 0.01325 0.01333 0.02127 D24 -0.71195 -0.00019 0.00000 -0.03820 -0.03829 -0.75024 D25 1.48468 0.00010 0.00000 -0.03479 -0.03504 1.44963 D26 -2.73889 -0.00001 0.00000 -0.03663 -0.03688 -2.77577 D27 -0.57958 0.00009 0.00000 0.00365 0.00359 -0.57599 D28 2.94276 0.00021 0.00000 0.00243 0.00237 2.94513 D29 -2.73704 -0.00001 0.00000 0.00034 0.00046 -2.73658 D30 0.78530 0.00011 0.00000 -0.00087 -0.00076 0.78453 D31 1.52930 0.00004 0.00000 -0.00114 -0.00112 1.52818 D32 -1.23155 0.00016 0.00000 -0.00236 -0.00234 -1.23389 D33 -1.32225 -0.00020 0.00000 0.02878 0.02866 -1.29359 D34 0.56768 0.00010 0.00000 0.03259 0.03257 0.60025 D35 2.64418 -0.00016 0.00000 0.03222 0.03214 2.67631 D36 0.64740 -0.00042 0.00000 0.02455 0.02445 0.67185 D37 2.53733 -0.00012 0.00000 0.02836 0.02836 2.56569 D38 -1.66936 -0.00038 0.00000 0.02800 0.02793 -1.64143 D39 2.26508 -0.00016 0.00000 0.01033 0.01037 2.27545 D40 -2.12817 0.00014 0.00000 0.01413 0.01427 -2.11389 D41 -0.05167 -0.00012 0.00000 0.01377 0.01384 -0.03783 D42 0.59075 0.00019 0.00000 -0.00044 -0.00038 0.59036 D43 -2.71925 0.00011 0.00000 -0.00788 -0.00787 -2.72712 D44 -2.94945 0.00006 0.00000 0.00098 0.00103 -2.94842 D45 0.02374 -0.00002 0.00000 -0.00646 -0.00646 0.01728 D46 0.03104 0.00001 0.00000 0.05061 0.05050 0.08154 D47 -1.87104 -0.00001 0.00000 0.04757 0.04751 -1.82353 D48 2.38652 -0.00009 0.00000 0.04745 0.04808 2.43461 D49 -1.53341 -0.00024 0.00000 -0.04025 -0.04001 -1.57342 D50 2.08548 -0.00013 0.00000 -0.03244 -0.03225 2.05322 D51 -0.01199 -0.00018 0.00000 0.01027 0.01026 -0.00174 D52 -2.67630 -0.00008 0.00000 0.01808 0.01802 -2.65828 D53 3.11240 0.00005 0.00000 0.01672 0.01677 3.12917 D54 0.44810 0.00016 0.00000 0.02453 0.02453 0.47263 D55 1.59052 0.00065 0.00000 -0.00472 -0.00478 1.58574 D56 0.01402 -0.00008 0.00000 -0.01302 -0.01305 0.00096 D57 -3.11400 -0.00026 0.00000 -0.01812 -0.01819 -3.13219 D58 0.00516 0.00036 0.00000 -0.00344 -0.00341 0.00175 D59 -2.62105 0.00024 0.00000 -0.01607 -0.01610 -2.63715 D60 2.63376 0.00022 0.00000 -0.00997 -0.00988 2.62388 D61 0.00755 0.00011 0.00000 -0.02259 -0.02257 -0.01502 D62 1.59733 -0.00079 0.00000 -0.03404 -0.03414 1.56319 D63 0.00327 -0.00042 0.00000 -0.00445 -0.00450 -0.00123 D64 -3.13107 -0.00006 0.00000 -0.01068 -0.01073 3.14138 D65 -2.02539 -0.00053 0.00000 -0.02274 -0.02276 -2.04815 D66 2.66373 -0.00016 0.00000 0.00686 0.00687 2.67061 D67 -0.47061 0.00020 0.00000 0.00062 0.00064 -0.46996 D68 -1.60941 -0.00054 0.00000 0.02229 0.02235 -1.58707 D69 -0.01079 0.00030 0.00000 0.01091 0.01093 0.00014 D70 3.12506 0.00002 0.00000 0.01582 0.01586 3.14092 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.087196 0.001800 NO RMS Displacement 0.025453 0.001200 NO Predicted change in Energy=-6.888834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530348 2.417565 0.816543 2 6 0 0.689477 3.085324 0.902966 3 6 0 1.742602 2.589422 1.830063 4 6 0 1.727591 1.079312 2.019183 5 6 0 0.675398 0.387331 1.221772 6 6 0 -0.537497 1.028187 0.978682 7 1 0 2.752850 2.925178 1.477381 8 1 0 0.765478 4.145645 0.612392 9 1 0 -1.434634 2.940063 0.472527 10 1 0 2.734458 0.652669 1.775660 11 1 0 1.540191 0.853233 3.106591 12 1 0 0.748383 -0.711472 1.175770 13 1 0 -1.444617 0.449188 0.753135 14 1 0 1.585323 3.089516 2.826896 15 6 0 2.857899 2.625759 -0.915947 16 6 0 1.432193 2.207471 -0.947931 17 6 0 1.411812 0.806062 -0.783075 18 6 0 2.826124 0.362536 -0.647127 19 8 0 3.670079 1.487502 -0.732320 20 1 0 0.698324 2.795878 -1.503355 21 1 0 0.657466 0.129037 -1.175103 22 8 0 3.375080 -0.715514 -0.486834 23 8 0 3.444352 3.690957 -1.019447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393321 0.000000 3 C 2.494606 1.488120 0.000000 4 C 2.887135 2.519465 1.521980 0.000000 5 C 2.395806 2.716800 2.521537 1.490575 0.000000 6 C 1.398825 2.396457 2.891566 2.493166 1.393162 7 H 3.387295 2.147815 1.121481 2.179891 3.289652 8 H 2.169586 1.102039 2.204387 3.508150 3.808462 9 H 1.099583 2.172147 3.472849 3.981733 3.395591 10 H 3.833239 3.295657 2.176637 1.120317 2.148704 11 H 3.461009 3.249909 2.164450 1.126360 2.125435 12 H 3.399276 3.807040 3.508913 2.208416 1.102185 13 H 2.171271 3.394998 3.987322 3.473159 2.172075 14 H 2.994846 2.122278 1.126279 2.171073 3.272032 15 C 3.811179 2.867351 2.964082 3.504866 3.787310 16 C 2.647466 2.179007 2.821257 3.188066 2.931426 17 C 2.987927 2.925669 3.180925 2.833201 2.176477 18 C 4.198974 3.792311 3.502787 2.971490 2.849390 19 O 4.572481 3.756486 3.390458 3.392735 3.741253 20 H 2.652297 2.423682 3.499259 4.051451 3.637024 21 H 3.258055 3.613728 4.032622 3.500236 2.410819 22 O 5.173717 4.856993 4.353803 3.495103 3.379924 23 O 4.559674 3.413474 3.497005 4.359040 4.858407 6 7 8 9 10 6 C 0.000000 7 H 3.830621 0.000000 8 H 3.398596 2.487446 0.000000 9 H 2.171708 4.306387 2.512665 0.000000 10 H 3.388491 2.292074 4.175039 4.930685 0.000000 11 H 2.979159 2.901349 4.202521 4.488065 1.799409 12 H 2.172267 4.163422 4.889711 4.312055 2.482991 13 H 1.099536 4.926843 4.309074 2.506650 4.307161 14 H 3.488744 1.792015 2.586809 3.832170 2.892028 15 C 4.203638 2.414271 3.004014 4.522443 3.339622 16 C 2.997036 2.853309 2.575973 3.282238 3.395770 17 C 2.636841 3.376195 3.676669 3.772632 2.884449 18 C 3.794772 3.329570 4.488269 5.104050 2.441819 19 O 4.565325 2.791236 4.160610 5.442397 2.803980 20 H 3.288236 3.622510 2.510531 2.911083 4.414876 21 H 2.622060 4.386879 4.397721 3.872135 3.646244 22 O 4.527305 4.183294 5.625761 6.116941 2.720515 23 O 5.190182 2.701618 3.169543 5.156969 4.189006 11 12 13 14 15 11 H 0.000000 12 H 2.608319 0.000000 13 H 3.822445 2.516944 0.000000 14 H 2.254158 4.227788 4.522428 0.000000 15 C 4.589011 4.467937 5.102445 3.980376 0.000000 16 C 4.276069 3.673953 3.776403 3.879532 1.486145 17 C 3.892069 2.565175 3.262896 4.275062 2.328116 18 C 3.998100 2.965376 4.495273 4.587466 2.279354 19 O 4.435759 4.124634 5.426306 4.425005 1.410314 20 H 5.072889 4.413811 3.897550 4.429905 2.244494 21 H 4.431316 2.498265 2.870428 5.063729 3.338067 22 O 4.329028 3.108666 5.111119 5.353717 3.408185 23 O 5.357490 5.609689 6.128061 4.314171 1.220363 16 17 18 19 20 16 C 0.000000 17 C 1.411219 0.000000 18 C 2.331804 1.488447 0.000000 19 O 2.360715 2.359387 1.408924 0.000000 20 H 1.092375 2.233213 3.343922 3.337315 0.000000 21 H 2.229730 1.086779 2.244183 3.334265 2.687278 22 O 3.539952 2.501474 1.220344 2.236196 4.530808 23 O 2.500926 3.536907 3.405762 2.233519 2.928481 21 22 23 21 H 0.000000 22 O 2.927868 0.000000 23 O 4.525289 4.439084 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 -2.314977 0.697934 -0.676632 2 6 0 -1.390368 1.362225 0.126585 3 6 0 -0.981152 0.772453 1.430123 4 6 0 -0.990103 -0.749460 1.441224 5 6 0 -1.385317 -1.354547 0.137579 6 6 0 -2.311181 -0.700881 -0.672604 7 1 0 0.031277 1.155578 1.723247 8 1 0 -1.243373 2.449566 0.023761 9 1 0 -2.919669 1.248403 -1.411760 10 1 0 0.013853 -1.136229 1.753620 11 1 0 -1.723564 -1.100762 2.220524 12 1 0 -1.221631 -2.440072 0.039322 13 1 0 -2.905005 -1.258204 -1.411348 14 1 0 -1.691377 1.153163 2.216981 15 6 0 1.445126 1.134334 -0.233609 16 6 0 0.301235 0.709741 -1.082056 17 6 0 0.293347 -0.701454 -1.084143 18 6 0 1.431929 -1.144981 -0.234209 19 8 0 2.103842 -0.010166 0.261565 20 1 0 -0.050497 1.351520 -1.893035 21 1 0 -0.075166 -1.335636 -1.886079 22 8 0 1.879244 -2.229352 0.102378 23 8 0 1.916153 2.209579 0.099959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218618 0.8714201 0.6687319 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 469.8725572269 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.010263 0.000132 -0.007681 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502512991325E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938900 -0.000215180 -0.000030646 2 6 -0.001828202 -0.000115572 0.000974871 3 6 -0.000009424 0.000103985 0.000643405 4 6 -0.001544272 0.000622602 0.000082428 5 6 -0.000483250 0.001384228 0.001985207 6 6 0.000802399 0.000275960 -0.000611439 7 1 0.001911797 0.000085091 -0.000716220 8 1 0.000265665 -0.000029659 -0.000488885 9 1 0.000077552 -0.000036859 -0.000065225 10 1 0.002195914 -0.000861605 -0.000425248 11 1 -0.000444545 -0.000877341 -0.000433656 12 1 0.000075052 0.000157011 0.000110046 13 1 -0.000081642 -0.000020848 0.000250676 14 1 -0.000914506 -0.000169877 0.000019196 15 6 0.001353129 0.000624881 0.000211281 16 6 -0.001378771 -0.004217993 -0.001384907 17 6 0.002269595 0.004919762 -0.000606327 18 6 -0.000820403 0.000284997 0.000867190 19 8 -0.000046068 -0.000013646 0.000730012 20 1 -0.000394576 0.000461010 0.000535953 21 1 -0.002703326 -0.002674748 -0.001578850 22 8 0.000535533 0.000071276 -0.000183362 23 8 0.000223449 0.000242525 0.000114499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004919762 RMS 0.001214035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004112218 RMS 0.000709702 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 38 41 42 43 44 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06804 -0.00087 0.00262 0.00667 0.01036 Eigenvalues --- 0.01328 0.01419 0.02056 0.02246 0.02410 Eigenvalues --- 0.02727 0.02898 0.03207 0.03536 0.03787 Eigenvalues --- 0.04068 0.04911 0.05848 0.06452 0.07187 Eigenvalues --- 0.07635 0.08149 0.08370 0.08911 0.09667 Eigenvalues --- 0.09937 0.10153 0.10974 0.11315 0.11533 Eigenvalues --- 0.12454 0.13557 0.17059 0.17999 0.18927 Eigenvalues --- 0.19545 0.20357 0.22198 0.24982 0.26733 Eigenvalues --- 0.29402 0.30954 0.32075 0.34057 0.34588 Eigenvalues --- 0.35498 0.35970 0.36637 0.36820 0.37538 Eigenvalues --- 0.37946 0.44141 0.44795 0.47135 0.51694 Eigenvalues --- 0.53216 0.57879 0.63975 0.76611 0.83998 Eigenvalues --- 1.18328 1.21325 2.35722 Eigenvectors required to have negative eigenvalues: A46 D60 D50 A25 D52 1 -0.26209 0.24362 -0.21520 0.20420 -0.20349 D65 D59 D11 D9 D66 1 0.20199 -0.19367 -0.19301 -0.18549 0.18081 RFO step: Lambda0=3.661097825D-05 Lambda=-8.94781214D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.03274938 RMS(Int)= 0.00142030 Iteration 2 RMS(Cart)= 0.00173150 RMS(Int)= 0.00053869 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00053868 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00103 0.00000 0.00356 0.00362 2.63662 R2 2.64340 -0.00064 0.00000 -0.00978 -0.00963 2.63377 R3 2.07791 -0.00006 0.00000 -0.00005 -0.00005 2.07786 R4 2.81214 0.00024 0.00000 0.00749 0.00748 2.81962 R5 2.08255 0.00012 0.00000 0.00148 0.00148 2.08403 R6 2.87613 -0.00008 0.00000 -0.00150 -0.00084 2.87528 R7 2.11929 0.00152 0.00000 0.01847 0.01905 2.13834 R8 2.12836 0.00007 0.00000 -0.00026 -0.00026 2.12810 R9 2.81678 -0.00169 0.00000 -0.01162 -0.01174 2.80504 R10 2.11709 0.00206 0.00000 0.01325 0.01383 2.13092 R11 2.12851 -0.00017 0.00000 0.00127 0.00127 2.12978 R12 2.63270 -0.00079 0.00000 0.00424 0.00432 2.63701 R13 2.08283 -0.00016 0.00000 -0.00046 -0.00046 2.08236 R14 2.07782 0.00003 0.00000 -0.00001 -0.00001 2.07781 R15 4.56231 0.00047 0.00000 -0.19743 -0.19770 4.36461 R16 4.61437 0.00086 0.00000 0.15824 0.15819 4.77256 R17 2.80841 0.00220 0.00000 0.01993 0.01975 2.82815 R18 2.66511 -0.00035 0.00000 -0.00004 -0.00031 2.66479 R19 2.30615 0.00031 0.00000 0.00116 0.00116 2.30731 R20 2.66682 -0.00229 0.00000 -0.00886 -0.00914 2.65767 R21 2.06429 0.00024 0.00000 0.00211 0.00211 2.06640 R22 2.81276 0.00053 0.00000 -0.00103 -0.00101 2.81174 R23 2.05371 0.00411 0.00000 0.03142 0.03142 2.08513 R24 2.66248 -0.00007 0.00000 -0.00206 -0.00260 2.65988 R25 2.30612 0.00015 0.00000 0.00062 0.00062 2.30674 A1 2.06383 0.00003 0.00000 -0.00186 -0.00193 2.06191 A2 2.10791 -0.00003 0.00000 -0.00241 -0.00239 2.10552 A3 2.09905 0.00000 0.00000 0.00318 0.00323 2.10228 A4 2.09267 -0.00003 0.00000 0.00975 0.00946 2.10212 A5 2.10034 0.00004 0.00000 -0.00405 -0.00395 2.09639 A6 2.02204 0.00009 0.00000 -0.00604 -0.00583 2.01621 A7 1.98349 -0.00021 0.00000 -0.00458 -0.00569 1.97780 A8 1.91964 0.00032 0.00000 -0.00762 -0.00727 1.91237 A9 1.88032 -0.00037 0.00000 -0.00289 -0.00250 1.87782 A10 1.92305 -0.00015 0.00000 0.01345 0.01432 1.93737 A11 1.90626 0.00016 0.00000 -0.00528 -0.00517 1.90109 A12 1.84543 0.00029 0.00000 0.00739 0.00670 1.85213 A13 1.98352 -0.00013 0.00000 -0.00383 -0.00479 1.97873 A14 1.91982 -0.00004 0.00000 0.00691 0.00677 1.92658 A15 1.89732 0.00106 0.00000 0.00192 0.00093 1.89825 A16 1.91913 0.00027 0.00000 0.02080 0.02172 1.94085 A17 1.88162 -0.00130 0.00000 -0.00984 -0.00804 1.87358 A18 1.85766 0.00014 0.00000 -0.01765 -0.01843 1.83922 A19 2.08789 0.00055 0.00000 -0.00216 -0.00277 2.08511 A20 2.02461 -0.00045 0.00000 -0.00297 -0.00263 2.02198 A21 2.10477 -0.00002 0.00000 -0.00060 -0.00048 2.10429 A22 2.06312 -0.00005 0.00000 -0.00547 -0.00556 2.05755 A23 2.09840 0.00004 0.00000 0.00711 0.00716 2.10556 A24 2.10809 0.00002 0.00000 0.00065 0.00063 2.10873 A25 1.89001 0.00122 0.00000 0.05676 0.05810 1.94811 A26 1.58530 0.00203 0.00000 -0.00143 -0.00159 1.58370 A27 1.56688 -0.00075 0.00000 -0.02286 -0.02402 1.54286 A28 1.56753 -0.00107 0.00000 0.03032 0.03103 1.59855 A29 1.90509 -0.00051 0.00000 -0.00050 -0.00026 1.90483 A30 2.35302 0.00047 0.00000 0.00189 0.00169 2.35471 A31 2.02503 0.00004 0.00000 -0.00153 -0.00165 2.02338 A32 1.86590 0.00017 0.00000 -0.00360 -0.00387 1.86203 A33 2.09882 -0.00012 0.00000 -0.01014 -0.01012 2.08869 A34 2.19518 0.00011 0.00000 0.00502 0.00522 2.20040 A35 1.86801 0.00024 0.00000 0.00198 0.00193 1.86993 A36 2.19755 0.00008 0.00000 -0.00081 -0.00069 2.19686 A37 2.10233 -0.00019 0.00000 -0.00778 -0.00780 2.09453 A38 1.59034 0.00208 0.00000 0.01338 0.01306 1.60340 A39 1.55841 -0.00078 0.00000 0.00123 0.00056 1.55896 A40 1.56232 -0.00073 0.00000 -0.00861 -0.00794 1.55438 A41 1.90258 0.00012 0.00000 0.00593 0.00607 1.90864 A42 2.34993 0.00003 0.00000 -0.00497 -0.00528 2.34465 A43 2.03068 -0.00015 0.00000 -0.00096 -0.00081 2.02986 A44 1.88320 -0.00003 0.00000 -0.00383 -0.00418 1.87902 A45 2.78085 -0.00024 0.00000 -0.11152 -0.11220 2.66865 A46 4.38895 -0.00147 0.00000 0.05408 0.05129 4.44024 D1 -0.58767 0.00022 0.00000 0.00223 0.00255 -0.58512 D2 2.95803 -0.00007 0.00000 0.00455 0.00478 2.96281 D3 2.72194 0.00020 0.00000 0.00927 0.00940 2.73134 D4 -0.01555 -0.00009 0.00000 0.01159 0.01162 -0.00392 D5 0.00319 -0.00001 0.00000 0.01842 0.01846 0.02165 D6 -2.96352 -0.00007 0.00000 0.00377 0.00354 -2.95998 D7 2.97765 0.00001 0.00000 0.01086 0.01107 2.98872 D8 0.01094 -0.00006 0.00000 -0.00379 -0.00385 0.00709 D9 0.55148 -0.00002 0.00000 -0.05673 -0.05700 0.49448 D10 2.71668 -0.00013 0.00000 -0.04829 -0.04796 2.66872 D11 -1.56304 0.00018 0.00000 -0.04509 -0.04517 -1.60821 D12 -2.97677 0.00025 0.00000 -0.05872 -0.05891 -3.03567 D13 -0.81156 0.00015 0.00000 -0.05028 -0.04987 -0.86143 D14 1.19190 0.00045 0.00000 -0.04707 -0.04708 1.14482 D15 0.01664 -0.00024 0.00000 0.08477 0.08458 0.10122 D16 2.17686 0.00000 0.00000 0.11462 0.11501 2.29187 D17 -2.07867 0.00075 0.00000 0.09837 0.09716 -1.98151 D18 -2.14672 -0.00039 0.00000 0.08776 0.08730 -2.05942 D19 0.01350 -0.00015 0.00000 0.11761 0.11773 0.13124 D20 2.04116 0.00060 0.00000 0.10135 0.09988 2.14104 D21 2.11658 -0.00075 0.00000 0.07430 0.07408 2.19066 D22 -2.00638 -0.00051 0.00000 0.10415 0.10452 -1.90187 D23 0.02127 0.00025 0.00000 0.08790 0.08666 0.10793 D24 -0.75024 -0.00027 0.00000 0.01963 0.01952 -0.73072 D25 1.44963 -0.00042 0.00000 0.01792 0.01720 1.46683 D26 -2.77577 -0.00015 0.00000 0.02276 0.02241 -2.75335 D27 -0.57599 0.00023 0.00000 -0.07137 -0.07131 -0.64730 D28 2.94513 0.00005 0.00000 -0.05546 -0.05540 2.88972 D29 -2.73658 0.00016 0.00000 -0.09366 -0.09372 -2.83030 D30 0.78453 -0.00002 0.00000 -0.07776 -0.07781 0.70672 D31 1.52818 0.00057 0.00000 -0.07823 -0.07867 1.44951 D32 -1.23389 0.00039 0.00000 -0.06232 -0.06276 -1.29665 D33 -1.29359 -0.00015 0.00000 -0.00452 -0.00429 -1.29788 D34 0.60025 0.00022 0.00000 0.00347 0.00378 0.60403 D35 2.67631 -0.00041 0.00000 0.00252 0.00270 2.67902 D36 0.67185 -0.00023 0.00000 0.00500 0.00537 0.67722 D37 2.56569 0.00013 0.00000 0.01299 0.01344 2.57913 D38 -1.64143 -0.00049 0.00000 0.01205 0.01237 -1.62907 D39 2.27545 0.00018 0.00000 -0.06451 -0.06542 2.21003 D40 -2.11389 0.00055 0.00000 -0.05652 -0.05735 -2.17124 D41 -0.03783 -0.00008 0.00000 -0.05747 -0.05843 -0.09626 D42 0.59036 0.00005 0.00000 0.01723 0.01685 0.60721 D43 -2.72712 0.00012 0.00000 0.03263 0.03247 -2.69465 D44 -2.94842 0.00015 0.00000 0.00004 -0.00032 -2.94874 D45 0.01728 0.00022 0.00000 0.01544 0.01530 0.03258 D46 0.08154 -0.00070 0.00000 -0.00933 -0.00945 0.07209 D47 -1.82353 -0.00018 0.00000 -0.00851 -0.00899 -1.83252 D48 2.43461 -0.00023 0.00000 -0.00693 -0.00683 2.42777 D49 -1.57342 0.00032 0.00000 0.00748 0.00868 -1.56474 D50 2.05322 -0.00001 0.00000 0.02133 0.02216 2.07539 D51 -0.00174 0.00022 0.00000 -0.01722 -0.01730 -0.01903 D52 -2.65828 -0.00011 0.00000 -0.00337 -0.00382 -2.66210 D53 3.12917 -0.00021 0.00000 -0.03389 -0.03361 3.09556 D54 0.47263 -0.00053 0.00000 -0.02004 -0.02013 0.45250 D55 1.58574 0.00131 0.00000 0.01428 0.01364 1.59938 D56 0.00096 -0.00057 0.00000 0.02374 0.02366 0.02462 D57 -3.13219 -0.00025 0.00000 0.03687 0.03648 -3.09572 D58 0.00175 0.00021 0.00000 0.00403 0.00415 0.00590 D59 -2.63715 -0.00003 0.00000 0.01951 0.01936 -2.61779 D60 2.62388 0.00048 0.00000 -0.01645 -0.01621 2.60767 D61 -0.01502 0.00024 0.00000 -0.00097 -0.00099 -0.01602 D62 1.56319 -0.00068 0.00000 0.01642 0.01557 1.57876 D63 -0.00123 -0.00057 0.00000 0.01040 0.01028 0.00905 D64 3.14138 0.00035 0.00000 0.01739 0.01709 -3.12471 D65 -2.04815 -0.00037 0.00000 0.00415 0.00365 -2.04451 D66 2.67061 -0.00026 0.00000 -0.00187 -0.00164 2.66897 D67 -0.46996 0.00065 0.00000 0.00512 0.00517 -0.46480 D68 -1.58707 -0.00122 0.00000 -0.03571 -0.03510 -1.62217 D69 0.00014 0.00070 0.00000 -0.02117 -0.02111 -0.02097 D70 3.14092 -0.00003 0.00000 -0.02673 -0.02654 3.11438 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.183084 0.001800 NO RMS Displacement 0.033063 0.001200 NO Predicted change in Energy=-2.476201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541814 2.402091 0.830263 2 6 0 0.678650 3.074398 0.902098 3 6 0 1.762779 2.579355 1.799813 4 6 0 1.713865 1.076301 2.031120 5 6 0 0.685123 0.387634 1.212122 6 6 0 -0.538297 1.016036 0.976277 7 1 0 2.768837 2.893838 1.388260 8 1 0 0.740359 4.140215 0.625614 9 1 0 -1.451491 2.925611 0.502481 10 1 0 2.733281 0.621105 1.872545 11 1 0 1.465741 0.884007 3.113553 12 1 0 0.771880 -0.709387 1.154763 13 1 0 -1.441433 0.427467 0.759723 14 1 0 1.651680 3.105001 2.789532 15 6 0 2.868540 2.635872 -0.904773 16 6 0 1.430758 2.221962 -0.940182 17 6 0 1.408712 0.824794 -0.780986 18 6 0 2.820663 0.377244 -0.639666 19 8 0 3.673028 1.495638 -0.701838 20 1 0 0.710037 2.816749 -1.508081 21 1 0 0.651285 0.138552 -1.196772 22 8 0 3.361387 -0.707583 -0.495412 23 8 0 3.464416 3.693946 -1.032031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.506511 1.492078 0.000000 4 C 2.878866 2.517689 1.521535 0.000000 5 C 2.389400 2.704600 2.512043 1.484362 0.000000 6 C 1.393729 2.392346 2.901229 2.487682 1.395446 7 H 3.393167 2.153564 1.131560 2.197653 3.264038 8 H 2.169544 1.102822 2.204624 3.508665 3.798540 9 H 1.099557 2.172402 3.483460 3.971922 3.392645 10 H 3.870984 3.343939 2.186758 1.127635 2.164629 11 H 3.398275 3.210586 2.165260 1.127033 2.114519 12 H 3.392991 3.793357 3.494823 2.200913 1.101940 13 H 2.171044 3.394299 3.997422 3.463141 2.174510 14 H 3.023944 2.123708 1.126140 2.166721 3.287330 15 C 3.833474 2.872753 2.922445 3.519234 3.781947 16 C 2.656683 2.164789 2.783081 3.197081 2.924575 17 C 2.981366 2.902840 3.140759 2.839774 2.164987 18 C 4.191295 3.773579 3.452458 2.974354 2.826615 19 O 4.575356 3.745850 3.328926 3.388691 3.717322 20 H 2.684572 2.424114 3.479480 4.069740 3.647016 21 H 3.264348 3.609044 4.021499 3.525300 2.421973 22 O 5.163572 4.842881 4.315966 3.504274 3.358208 23 O 4.602924 3.447490 3.486721 4.393108 4.867483 6 7 8 9 10 6 C 0.000000 7 H 3.825311 0.000000 8 H 3.393880 2.499961 0.000000 9 H 2.169074 4.312398 2.508910 0.000000 10 H 3.415039 2.324029 4.232105 4.969924 0.000000 11 H 2.932840 2.951968 4.161599 4.415438 1.793287 12 H 2.173823 4.126207 4.878486 4.310691 2.476391 13 H 1.099529 4.919799 4.308445 2.511374 4.324825 14 H 3.528126 1.804492 2.566071 3.859075 2.860151 15 C 4.215301 2.309651 3.022298 4.552689 3.433814 16 C 3.000708 2.768305 2.570615 3.299054 3.488659 17 C 2.629714 3.291885 3.662954 3.773789 2.972743 18 C 3.781791 3.232401 4.482025 5.103917 2.525530 19 O 4.558656 2.672271 4.166108 5.454896 2.876696 20 H 3.312543 3.554348 2.511003 2.954050 4.510322 21 H 2.628160 4.331052 4.397991 3.882888 3.740090 22 O 4.510462 4.107258 5.623845 6.112257 2.786960 23 O 5.217875 2.642312 3.219849 5.206842 4.291092 11 12 13 14 15 11 H 0.000000 12 H 2.618627 0.000000 13 H 3.768370 2.519375 0.000000 14 H 2.252194 4.242177 4.566910 0.000000 15 C 4.602589 4.452912 5.120886 3.917745 0.000000 16 C 4.268972 3.662748 3.789376 3.839184 1.496594 17 C 3.895407 2.550763 3.264197 4.243463 2.329468 18 C 4.022347 2.932277 4.486231 4.535039 2.274638 19 O 4.450103 4.089714 5.425390 4.343450 1.410148 20 H 5.066171 4.419072 3.934518 4.408998 2.248518 21 H 4.449488 2.502651 2.879377 5.068652 3.352326 22 O 4.376216 3.070607 5.092228 5.315050 3.404287 23 O 5.392247 5.605458 6.160165 4.270505 1.220976 16 17 18 19 20 16 C 0.000000 17 C 1.406381 0.000000 18 C 2.329191 1.487910 0.000000 19 O 2.368993 2.362926 1.407550 0.000000 20 H 1.093489 2.232644 3.340670 3.342854 0.000000 21 H 2.239199 1.103405 2.252453 3.349264 2.696869 22 O 3.536578 2.498534 1.220672 2.234707 4.525050 23 O 2.512159 3.538499 3.401306 2.232735 2.929625 21 22 23 21 H 0.000000 22 O 2.924467 0.000000 23 O 4.536703 4.435317 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 -2.318814 0.729620 -0.661662 2 6 0 -1.367554 1.379544 0.125353 3 6 0 -0.922255 0.784207 1.419022 4 6 0 -1.015652 -0.734199 1.447098 5 6 0 -1.399599 -1.324823 0.140546 6 6 0 -2.327636 -0.664076 -0.665328 7 1 0 0.129260 1.130271 1.653506 8 1 0 -1.217591 2.467638 0.026469 9 1 0 -2.928815 1.292664 -1.382707 10 1 0 -0.052836 -1.179957 1.828995 11 1 0 -1.802170 -1.035208 2.196088 12 1 0 -1.242271 -2.410768 0.039342 13 1 0 -2.938379 -1.218674 -1.392224 14 1 0 -1.578541 1.205578 2.231381 15 6 0 1.470819 1.110157 -0.226468 16 6 0 0.305021 0.715473 -1.077898 17 6 0 0.268154 -0.690404 -1.085538 18 6 0 1.396750 -1.163240 -0.239030 19 8 0 2.090505 -0.052362 0.276579 20 1 0 -0.019648 1.372504 -1.889451 21 1 0 -0.107484 -1.322871 -1.907964 22 8 0 1.824512 -2.262134 0.076396 23 8 0 1.987866 2.170155 0.089525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2270427 0.8721225 0.6695181 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 470.1078281557 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.001025 -0.002196 0.010323 Ang= -1.22 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) = -0.495566801817E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464169 0.001757799 -0.000943280 2 6 0.003083002 0.000376927 -0.000685028 3 6 0.000681200 0.002863486 -0.000776073 4 6 0.005737349 0.001845958 0.002962233 5 6 -0.000165664 -0.002933861 -0.003254918 6 6 -0.000561248 -0.001260136 0.000439467 7 1 -0.003559492 -0.002342970 0.003699603 8 1 0.000154063 -0.000414055 -0.000430829 9 1 -0.000064520 0.000157273 0.000300895 10 1 -0.002504404 0.001220259 -0.002361494 11 1 -0.000633872 -0.000323411 0.000147274 12 1 -0.000408126 -0.000520845 0.000071439 13 1 0.000089747 0.000053283 -0.000069199 14 1 0.000157678 0.000023310 -0.000235904 15 6 -0.002662249 0.000642340 -0.002132194 16 6 0.003261822 0.006239350 -0.000630974 17 6 -0.004933793 -0.008873875 -0.001482591 18 6 -0.000462870 -0.002594353 0.001181509 19 8 -0.001584859 0.000993031 -0.000165101 20 1 0.000002960 -0.000126269 0.000765710 21 1 0.004740004 0.004313105 0.002480638 22 8 0.000648255 0.000019096 0.000308605 23 8 -0.001479154 -0.001115443 0.000810214 ------------------------------------------------------------------- Cartesian Forces: Max 0.008873875 RMS 0.002310502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006870966 RMS 0.001260608 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07116 0.00130 0.00317 0.00754 0.01075 Eigenvalues --- 0.01327 0.01419 0.02063 0.02243 0.02427 Eigenvalues --- 0.02714 0.02897 0.03187 0.03571 0.03801 Eigenvalues --- 0.04077 0.04907 0.05896 0.06404 0.07192 Eigenvalues --- 0.07615 0.08147 0.08565 0.08916 0.09705 Eigenvalues --- 0.09935 0.10158 0.10978 0.11307 0.11550 Eigenvalues --- 0.12400 0.13540 0.17034 0.17944 0.18895 Eigenvalues --- 0.19488 0.20386 0.22214 0.24803 0.27019 Eigenvalues --- 0.29448 0.31003 0.32068 0.34060 0.34584 Eigenvalues --- 0.35499 0.35949 0.36640 0.36849 0.37549 Eigenvalues --- 0.38009 0.44179 0.44685 0.47095 0.51692 Eigenvalues --- 0.53039 0.57600 0.63779 0.76510 0.83893 Eigenvalues --- 1.18329 1.21330 2.29438 Eigenvectors required to have negative eigenvalues: A46 D60 D50 D52 D65 1 -0.26895 0.24746 -0.20958 -0.20549 0.20378 A25 D59 D29 D31 D11 1 0.19769 -0.19286 0.18702 0.18457 -0.18239 RFO step: Lambda0=5.665817805D-05 Lambda=-1.43345664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03202398 RMS(Int)= 0.00080057 Iteration 2 RMS(Cart)= 0.00096070 RMS(Int)= 0.00032979 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00032979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63662 0.00019 0.00000 -0.00174 -0.00170 2.63491 R2 2.63377 0.00253 0.00000 0.00507 0.00520 2.63897 R3 2.07786 0.00004 0.00000 -0.00003 -0.00003 2.07783 R4 2.81962 -0.00179 0.00000 -0.00395 -0.00399 2.81563 R5 2.08403 -0.00028 0.00000 -0.00094 -0.00094 2.08309 R6 2.87528 0.00034 0.00000 0.00079 0.00094 2.87622 R7 2.13834 -0.00556 0.00000 -0.01256 -0.01219 2.12614 R8 2.12810 -0.00021 0.00000 0.00014 0.00014 2.12824 R9 2.80504 0.00326 0.00000 0.00795 0.00789 2.81293 R10 2.13092 -0.00275 0.00000 -0.00855 -0.00837 2.12255 R11 2.12978 0.00034 0.00000 -0.00132 -0.00132 2.12846 R12 2.63701 0.00076 0.00000 -0.00256 -0.00247 2.63454 R13 2.08236 0.00048 0.00000 0.00033 0.00033 2.08270 R14 2.07781 -0.00009 0.00000 -0.00008 -0.00008 2.07773 R15 4.36461 0.00020 0.00000 0.18650 0.18610 4.55071 R16 4.77256 -0.00182 0.00000 -0.13954 -0.13931 4.63325 R17 2.82815 -0.00352 0.00000 -0.01293 -0.01310 2.81506 R18 2.66479 0.00068 0.00000 -0.00070 -0.00062 2.66418 R19 2.30731 -0.00177 0.00000 -0.00066 -0.00066 2.30666 R20 2.65767 0.00449 0.00000 0.00601 0.00580 2.66347 R21 2.06640 -0.00047 0.00000 -0.00123 -0.00123 2.06517 R22 2.81174 0.00002 0.00000 0.00166 0.00170 2.81344 R23 2.08513 -0.00687 0.00000 -0.01753 -0.01753 2.06761 R24 2.65988 0.00015 0.00000 0.00302 0.00285 2.66273 R25 2.30674 0.00031 0.00000 -0.00039 -0.00039 2.30635 A1 2.06191 0.00056 0.00000 0.00051 0.00042 2.06233 A2 2.10552 -0.00029 0.00000 0.00138 0.00142 2.10694 A3 2.10228 -0.00021 0.00000 -0.00132 -0.00127 2.10101 A4 2.10212 -0.00049 0.00000 -0.00942 -0.00968 2.09245 A5 2.09639 0.00023 0.00000 0.00490 0.00502 2.10141 A6 2.01621 0.00026 0.00000 0.00484 0.00499 2.02120 A7 1.97780 0.00109 0.00000 0.00407 0.00340 1.98119 A8 1.91237 -0.00165 0.00000 0.01162 0.01223 1.92460 A9 1.87782 0.00089 0.00000 -0.00311 -0.00295 1.87487 A10 1.93737 0.00005 0.00000 -0.01617 -0.01612 1.92125 A11 1.90109 -0.00044 0.00000 0.00305 0.00332 1.90441 A12 1.85213 0.00004 0.00000 0.00066 0.00024 1.85236 A13 1.97873 0.00025 0.00000 0.00292 0.00244 1.98117 A14 1.92658 0.00045 0.00000 -0.00419 -0.00459 1.92200 A15 1.89825 -0.00195 0.00000 0.00395 0.00331 1.90156 A16 1.94085 -0.00136 0.00000 -0.01722 -0.01662 1.92423 A17 1.87358 0.00284 0.00000 0.00003 0.00112 1.87470 A18 1.83922 -0.00022 0.00000 0.01623 0.01594 1.85516 A19 2.08511 -0.00155 0.00000 0.00248 0.00212 2.08724 A20 2.02198 0.00108 0.00000 0.00103 0.00122 2.02320 A21 2.10429 0.00048 0.00000 -0.00005 0.00006 2.10435 A22 2.05755 0.00001 0.00000 0.00334 0.00329 2.06084 A23 2.10556 0.00001 0.00000 -0.00390 -0.00387 2.10169 A24 2.10873 -0.00005 0.00000 -0.00049 -0.00048 2.10824 A25 1.94811 -0.00270 0.00000 -0.06042 -0.05969 1.88842 A26 1.58370 -0.00055 0.00000 0.00965 0.00938 1.59309 A27 1.54286 -0.00009 0.00000 -0.01881 -0.01944 1.52341 A28 1.59855 -0.00001 0.00000 -0.00285 -0.00230 1.59625 A29 1.90483 0.00049 0.00000 -0.00159 -0.00140 1.90343 A30 2.35471 -0.00069 0.00000 -0.00068 -0.00079 2.35392 A31 2.02338 0.00022 0.00000 0.00249 0.00237 2.02575 A32 1.86203 -0.00030 0.00000 0.00483 0.00467 1.86671 A33 2.08869 0.00029 0.00000 0.00863 0.00856 2.09725 A34 2.20040 0.00013 0.00000 -0.00201 -0.00199 2.19842 A35 1.86993 -0.00016 0.00000 -0.00274 -0.00262 1.86731 A36 2.19686 0.00008 0.00000 0.00029 0.00029 2.19715 A37 2.09453 0.00015 0.00000 0.00431 0.00427 2.09880 A38 1.60340 -0.00092 0.00000 -0.00590 -0.00580 1.59760 A39 1.55896 -0.00018 0.00000 0.01706 0.01677 1.57574 A40 1.55438 0.00066 0.00000 -0.00907 -0.00885 1.54553 A41 1.90864 -0.00104 0.00000 -0.00446 -0.00445 1.90420 A42 2.34465 0.00033 0.00000 0.00600 0.00575 2.35041 A43 2.02986 0.00071 0.00000 -0.00152 -0.00129 2.02857 A44 1.87902 0.00100 0.00000 0.00415 0.00396 1.88298 A45 2.66865 0.00004 0.00000 0.07456 0.07372 2.74237 A46 4.44024 0.00234 0.00000 -0.04049 -0.04194 4.39830 D1 -0.58512 -0.00005 0.00000 -0.01297 -0.01283 -0.59794 D2 2.96281 -0.00013 0.00000 -0.01500 -0.01492 2.94789 D3 2.73134 -0.00039 0.00000 -0.01650 -0.01643 2.71490 D4 -0.00392 -0.00047 0.00000 -0.01854 -0.01853 -0.02245 D5 0.02165 -0.00055 0.00000 -0.00851 -0.00848 0.01317 D6 -2.95998 -0.00034 0.00000 -0.00111 -0.00120 -2.96117 D7 2.98872 -0.00022 0.00000 -0.00469 -0.00460 2.98412 D8 0.00709 -0.00001 0.00000 0.00270 0.00268 0.00977 D9 0.49448 0.00042 0.00000 0.05137 0.05133 0.54581 D10 2.66872 0.00001 0.00000 0.04208 0.04207 2.71080 D11 -1.60821 -0.00032 0.00000 0.04716 0.04708 -1.56113 D12 -3.03567 0.00049 0.00000 0.05352 0.05354 -2.98214 D13 -0.86143 0.00009 0.00000 0.04423 0.04428 -0.81715 D14 1.14482 -0.00024 0.00000 0.04931 0.04928 1.19410 D15 0.10122 -0.00039 0.00000 -0.06472 -0.06483 0.03639 D16 2.29187 -0.00166 0.00000 -0.08874 -0.08860 2.20327 D17 -1.98151 -0.00279 0.00000 -0.06932 -0.07009 -2.05160 D18 -2.05942 0.00093 0.00000 -0.07060 -0.07100 -2.13042 D19 0.13124 -0.00033 0.00000 -0.09461 -0.09477 0.03646 D20 2.14104 -0.00146 0.00000 -0.07519 -0.07626 2.06478 D21 2.19066 0.00112 0.00000 -0.06394 -0.06406 2.12661 D22 -1.90187 -0.00015 0.00000 -0.08796 -0.08783 -1.98970 D23 0.10793 -0.00127 0.00000 -0.06854 -0.06932 0.03861 D24 -0.73072 0.00108 0.00000 0.01169 0.01148 -0.71923 D25 1.46683 0.00131 0.00000 0.01384 0.01313 1.47997 D26 -2.75335 0.00084 0.00000 0.00924 0.00873 -2.74463 D27 -0.64730 0.00046 0.00000 0.04918 0.04916 -0.59814 D28 2.88972 0.00028 0.00000 0.04013 0.04011 2.92984 D29 -2.83030 0.00076 0.00000 0.06629 0.06649 -2.76381 D30 0.70672 0.00058 0.00000 0.05725 0.05745 0.76417 D31 1.44951 0.00011 0.00000 0.05592 0.05559 1.50509 D32 -1.29665 -0.00007 0.00000 0.04687 0.04654 -1.25012 D33 -1.29788 -0.00026 0.00000 -0.01689 -0.01701 -1.31490 D34 0.60403 -0.00114 0.00000 -0.02537 -0.02544 0.57859 D35 2.67902 -0.00037 0.00000 -0.02554 -0.02564 2.65338 D36 0.67722 -0.00001 0.00000 -0.02261 -0.02239 0.65483 D37 2.57913 -0.00089 0.00000 -0.03108 -0.03082 2.54831 D38 -1.62907 -0.00012 0.00000 -0.03125 -0.03102 -1.66008 D39 2.21003 -0.00116 0.00000 0.03573 0.03510 2.24513 D40 -2.17124 -0.00204 0.00000 0.02725 0.02668 -2.14457 D41 -0.09626 -0.00126 0.00000 0.02708 0.02648 -0.06978 D42 0.60721 -0.00019 0.00000 -0.00965 -0.00981 0.59741 D43 -2.69465 -0.00040 0.00000 -0.01738 -0.01744 -2.71209 D44 -2.94874 0.00010 0.00000 0.00011 -0.00003 -2.94877 D45 0.03258 -0.00011 0.00000 -0.00762 -0.00767 0.02492 D46 0.07209 0.00012 0.00000 -0.02939 -0.02931 0.04278 D47 -1.83252 -0.00038 0.00000 -0.02748 -0.02748 -1.86000 D48 2.42777 -0.00060 0.00000 -0.02971 -0.02970 2.39807 D49 -1.56474 -0.00002 0.00000 0.02093 0.02164 -1.54310 D50 2.07539 -0.00024 0.00000 0.00216 0.00262 2.07800 D51 -0.01903 -0.00030 0.00000 0.00435 0.00430 -0.01474 D52 -2.66210 -0.00053 0.00000 -0.01441 -0.01472 -2.67682 D53 3.09556 0.00059 0.00000 0.01535 0.01558 3.11114 D54 0.45250 0.00036 0.00000 -0.00341 -0.00344 0.44906 D55 1.59938 -0.00019 0.00000 -0.00345 -0.00394 1.59544 D56 0.02462 0.00043 0.00000 -0.00719 -0.00720 0.01742 D57 -3.09572 -0.00026 0.00000 -0.01581 -0.01605 -3.11177 D58 0.00590 0.00009 0.00000 0.00017 0.00025 0.00615 D59 -2.61779 -0.00009 0.00000 -0.00463 -0.00469 -2.62248 D60 2.60767 0.00038 0.00000 0.02465 0.02478 2.63245 D61 -0.01602 0.00020 0.00000 0.01985 0.01984 0.00383 D62 1.57876 -0.00040 0.00000 0.01122 0.01089 1.58965 D63 0.00905 0.00015 0.00000 -0.00465 -0.00472 0.00433 D64 -3.12471 -0.00036 0.00000 -0.00698 -0.00707 -3.13178 D65 -2.04451 -0.00025 0.00000 0.01443 0.01424 -2.03026 D66 2.66897 0.00030 0.00000 -0.00144 -0.00136 2.66761 D67 -0.46480 -0.00021 0.00000 -0.00377 -0.00371 -0.46850 D68 -1.62217 0.00070 0.00000 0.00760 0.00772 -1.61445 D69 -0.02097 -0.00035 0.00000 0.00734 0.00739 -0.01358 D70 3.11438 0.00006 0.00000 0.00924 0.00929 3.12367 Item Value Threshold Converged? Maximum Force 0.006871 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.150911 0.001800 NO RMS Displacement 0.032005 0.001200 NO Predicted change in Energy=-8.011292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524459 2.422944 0.820459 2 6 0 0.702945 3.079734 0.899719 3 6 0 1.755918 2.576402 1.825949 4 6 0 1.719195 1.067860 2.024771 5 6 0 0.670248 0.387734 1.216758 6 6 0 -0.540628 1.035189 0.975511 7 1 0 2.774170 2.894181 1.468118 8 1 0 0.789168 4.138444 0.605079 9 1 0 -1.425726 2.955415 0.484039 10 1 0 2.727545 0.624498 1.805124 11 1 0 1.506070 0.846805 3.108441 12 1 0 0.738170 -0.711115 1.165990 13 1 0 -1.451643 0.460872 0.753966 14 1 0 1.601194 3.083232 2.819702 15 6 0 2.843019 2.640894 -0.925665 16 6 0 1.419362 2.203273 -0.953711 17 6 0 1.415679 0.804887 -0.777518 18 6 0 2.835452 0.381003 -0.632176 19 8 0 3.666388 1.515903 -0.715772 20 1 0 0.677869 2.781927 -1.510171 21 1 0 0.671118 0.110017 -1.177400 22 8 0 3.398953 -0.689263 -0.469285 23 8 0 3.417978 3.710013 -1.053508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394337 0.000000 3 C 2.496933 1.489966 0.000000 4 C 2.884545 2.519155 1.522031 0.000000 5 C 2.393002 2.710802 2.517948 1.488538 0.000000 6 C 1.396484 2.394239 2.893563 2.491749 1.394137 7 H 3.394478 2.155802 1.125106 2.181349 3.282064 8 H 2.171392 1.102322 2.205698 3.508413 3.802120 9 H 1.099539 2.172437 3.473792 3.978347 3.394550 10 H 3.844412 3.308618 2.180464 1.123203 2.152836 11 H 3.441239 3.241826 2.167652 1.126335 2.118446 12 H 3.396461 3.800352 3.504158 2.205599 1.102115 13 H 2.171133 3.394397 3.989118 3.469524 2.173004 14 H 2.991881 2.119716 1.126215 2.169692 3.271360 15 C 3.799520 2.846845 2.959278 3.527391 3.793104 16 C 2.640904 2.171783 2.824714 3.201628 2.927164 17 C 2.989277 2.914798 3.167344 2.830918 2.169521 18 C 4.191499 3.765294 3.468075 2.962628 2.847228 19 O 4.554770 3.719863 3.351851 3.391590 3.739558 20 H 2.646941 2.428351 3.511998 4.064259 3.628823 21 H 3.281840 3.624177 4.034842 3.502831 2.410211 22 O 5.171309 4.831975 4.316507 3.482726 3.383562 23 O 4.550945 3.403491 3.512661 4.398026 4.872542 6 7 8 9 10 6 C 0.000000 7 H 3.832284 0.000000 8 H 3.396435 2.496650 0.000000 9 H 2.170762 4.314080 2.513954 0.000000 10 H 3.396746 2.295039 4.188703 4.942479 0.000000 11 H 2.962069 2.913844 4.197101 4.464207 1.800016 12 H 2.172828 4.151474 4.882155 4.311721 2.479913 13 H 1.099487 4.928337 4.309053 2.509238 4.312461 14 H 3.490404 1.799553 2.584069 3.825428 2.888495 15 C 4.200217 2.408131 2.967176 4.506481 3.396527 16 C 2.987956 2.859741 2.563563 3.275266 3.437303 17 C 2.636909 3.354628 3.662880 3.780196 2.902339 18 C 3.796120 3.275828 4.453811 5.102074 2.451808 19 O 4.559661 2.732230 4.111054 5.425990 2.833893 20 H 3.273292 3.643802 2.515315 2.903805 4.454981 21 H 2.638048 4.378717 4.406744 3.905563 3.659103 22 O 4.536681 4.121281 5.592136 6.121277 2.711032 23 O 5.190584 2.727393 3.137691 5.137600 4.262497 11 12 13 14 15 11 H 0.000000 12 H 2.605744 0.000000 13 H 3.800074 2.517657 0.000000 14 H 2.256994 4.228077 4.523699 0.000000 15 C 4.613047 4.476759 5.100763 3.970587 0.000000 16 C 4.283528 3.667535 3.767598 3.878922 1.489664 17 C 3.887236 2.556267 3.268842 4.262072 2.330272 18 C 3.997054 2.970642 4.506323 4.554216 2.278881 19 O 4.442891 4.132203 5.428395 4.384190 1.409822 20 H 5.075647 4.400774 3.879231 4.437467 2.247090 21 H 4.428142 2.483995 2.891261 5.067728 3.344527 22 O 4.329277 3.123199 5.132976 5.317997 3.406948 23 O 5.401405 5.626181 6.126752 4.323807 1.220630 16 17 18 19 20 16 C 0.000000 17 C 1.409448 0.000000 18 C 2.330099 1.488810 0.000000 19 O 2.361826 2.361154 1.409057 0.000000 20 H 1.092840 2.233793 3.345217 3.341427 0.000000 21 H 2.234195 1.094130 2.248342 3.340847 2.692561 22 O 3.538392 2.502173 1.220466 2.234957 4.531767 23 O 2.504933 3.539086 3.405754 2.233807 2.928836 21 22 23 21 H 0.000000 22 O 2.929396 0.000000 23 O 4.529962 4.437940 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 -2.299754 0.749861 -0.654168 2 6 0 -1.352406 1.372100 0.157944 3 6 0 -0.952018 0.742833 1.447792 4 6 0 -1.011010 -0.777893 1.425666 5 6 0 -1.409596 -1.337586 0.105204 6 6 0 -2.324079 -0.646003 -0.687925 7 1 0 0.077565 1.085167 1.745500 8 1 0 -1.175697 2.457237 0.078161 9 1 0 -2.897357 1.333866 -1.368866 10 1 0 -0.024684 -1.207592 1.748319 11 1 0 -1.769744 -1.125576 2.182018 12 1 0 -1.266529 -2.423066 -0.020979 13 1 0 -2.933649 -1.174236 -1.435097 14 1 0 -1.651581 1.127521 2.242140 15 6 0 1.457219 1.123731 -0.227863 16 6 0 0.306196 0.715969 -1.081077 17 6 0 0.281314 -0.693220 -1.091639 18 6 0 1.410876 -1.154654 -0.238571 19 8 0 2.090470 -0.031669 0.273775 20 1 0 -0.040063 1.369965 -1.885250 21 1 0 -0.085242 -1.322116 -1.908490 22 8 0 1.849748 -2.245803 0.087500 23 8 0 1.950599 2.190973 0.100019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224292 0.8734843 0.6704938 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 470.0654847238 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006307 0.001863 -0.003224 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503315080754E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000179299 0.000346032 -0.000461438 2 6 0.000684907 0.000110882 -0.000113665 3 6 0.000337324 0.000490193 -0.000027075 4 6 0.000505161 0.000579308 0.000617423 5 6 0.000175601 -0.000346403 -0.000456143 6 6 -0.000148267 -0.000132952 0.000135692 7 1 -0.000647054 -0.000226744 0.000112763 8 1 0.000021563 -0.000057442 -0.000050549 9 1 0.000006115 0.000010042 -0.000038506 10 1 0.000413506 -0.000041735 -0.000475700 11 1 -0.000069590 -0.000336296 -0.000029047 12 1 -0.000150627 -0.000092215 0.000172175 13 1 -0.000033614 0.000025139 0.000106260 14 1 -0.000141944 -0.000020813 -0.000058276 15 6 -0.000445242 0.000167279 -0.000352062 16 6 0.000509417 0.000713506 -0.000082123 17 6 -0.000720174 -0.001269991 -0.000945822 18 6 -0.000696455 -0.000244621 0.000594873 19 8 -0.000269244 0.000069205 0.000242090 20 1 -0.000058760 0.000048347 0.000389291 21 1 0.000685509 0.000518923 0.000114650 22 8 0.000302978 0.000094670 0.000079923 23 8 -0.000440411 -0.000404316 0.000525266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269991 RMS 0.000390944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200649 RMS 0.000260345 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07072 -0.00015 0.00499 0.00776 0.01039 Eigenvalues --- 0.01329 0.01409 0.02053 0.02248 0.02426 Eigenvalues --- 0.02731 0.02903 0.03205 0.03546 0.03827 Eigenvalues --- 0.04060 0.04913 0.05847 0.06402 0.07180 Eigenvalues --- 0.07629 0.08153 0.08417 0.08903 0.09671 Eigenvalues --- 0.09920 0.10162 0.10978 0.11308 0.11549 Eigenvalues --- 0.12411 0.13518 0.17004 0.17975 0.18905 Eigenvalues --- 0.19528 0.20353 0.22168 0.24985 0.27254 Eigenvalues --- 0.29503 0.31069 0.32086 0.34059 0.34590 Eigenvalues --- 0.35497 0.35966 0.36642 0.36852 0.37567 Eigenvalues --- 0.37966 0.44149 0.44801 0.47128 0.51653 Eigenvalues --- 0.53103 0.57720 0.63921 0.76546 0.83981 Eigenvalues --- 1.18327 1.21324 2.32929 Eigenvectors required to have negative eigenvalues: A46 D60 D50 D52 D65 1 -0.26886 0.24566 -0.21576 -0.20258 0.20081 A25 D59 D29 D11 D66 1 0.19909 -0.19434 0.18462 -0.18330 0.17914 RFO step: Lambda0=2.631035531D-06 Lambda=-2.14031296D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.06487509 RMS(Int)= 0.00265738 Iteration 2 RMS(Cart)= 0.00328914 RMS(Int)= 0.00084258 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00084256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 -0.00003 0.00000 0.00042 0.00063 2.63555 R2 2.63897 0.00047 0.00000 -0.00185 -0.00164 2.63733 R3 2.07783 0.00001 0.00000 -0.00035 -0.00035 2.07748 R4 2.81563 -0.00036 0.00000 0.00384 0.00377 2.81940 R5 2.08309 -0.00004 0.00000 0.00031 0.00031 2.08339 R6 2.87622 0.00015 0.00000 -0.00035 0.00051 2.87673 R7 2.12614 -0.00120 0.00000 0.00450 0.00508 2.13122 R8 2.12824 -0.00004 0.00000 -0.00017 -0.00017 2.12807 R9 2.81293 0.00029 0.00000 -0.00637 -0.00648 2.80645 R10 2.12255 0.00008 0.00000 0.00249 0.00266 2.12520 R11 2.12846 0.00005 0.00000 -0.00168 -0.00168 2.12678 R12 2.63454 0.00024 0.00000 -0.00378 -0.00379 2.63075 R13 2.08270 0.00007 0.00000 -0.00049 -0.00049 2.08220 R14 2.07773 -0.00001 0.00000 0.00055 0.00055 2.07828 R15 4.55071 -0.00050 0.00000 0.09699 0.09784 4.64854 R16 4.63325 -0.00016 0.00000 -0.11633 -0.11724 4.51601 R17 2.81506 -0.00047 0.00000 0.01141 0.01150 2.82656 R18 2.66418 0.00009 0.00000 -0.00068 -0.00202 2.66216 R19 2.30666 -0.00062 0.00000 0.00014 0.00014 2.30680 R20 2.66347 0.00049 0.00000 -0.00986 -0.00964 2.65383 R21 2.06517 -0.00013 0.00000 0.00162 0.00162 2.06679 R22 2.81344 0.00000 0.00000 -0.00264 -0.00260 2.81084 R23 2.06761 -0.00084 0.00000 0.01112 0.01112 2.07873 R24 2.66273 -0.00010 0.00000 0.00083 0.00012 2.66285 R25 2.30635 0.00007 0.00000 -0.00004 -0.00004 2.30631 A1 2.06233 0.00012 0.00000 -0.00321 -0.00335 2.05898 A2 2.10694 -0.00005 0.00000 0.00277 0.00283 2.10977 A3 2.10101 -0.00004 0.00000 0.00140 0.00150 2.10252 A4 2.09245 -0.00011 0.00000 -0.00720 -0.00794 2.08451 A5 2.10141 0.00002 0.00000 0.00114 0.00130 2.10271 A6 2.02120 0.00009 0.00000 -0.00081 -0.00046 2.02074 A7 1.98119 0.00025 0.00000 -0.00391 -0.00571 1.97548 A8 1.92460 -0.00052 0.00000 -0.00225 -0.00307 1.92153 A9 1.87487 0.00020 0.00000 -0.01068 -0.01023 1.86464 A10 1.92125 0.00015 0.00000 0.00299 0.00529 1.92654 A11 1.90441 -0.00012 0.00000 -0.00028 -0.00026 1.90415 A12 1.85236 0.00003 0.00000 0.01516 0.01491 1.86728 A13 1.98117 0.00001 0.00000 0.00433 0.00235 1.98352 A14 1.92200 0.00006 0.00000 -0.01011 -0.00954 1.91246 A15 1.90156 -0.00027 0.00000 0.00640 0.00692 1.90848 A16 1.92423 -0.00022 0.00000 -0.00782 -0.00701 1.91722 A17 1.87470 0.00046 0.00000 0.00233 0.00286 1.87756 A18 1.85516 -0.00002 0.00000 0.00560 0.00513 1.86029 A19 2.08724 -0.00020 0.00000 0.01807 0.01729 2.10453 A20 2.02320 0.00011 0.00000 -0.00515 -0.00503 2.01817 A21 2.10435 0.00010 0.00000 -0.00079 -0.00069 2.10366 A22 2.06084 -0.00003 0.00000 0.00237 0.00200 2.06284 A23 2.10169 0.00000 0.00000 -0.00071 -0.00051 2.10118 A24 2.10824 0.00002 0.00000 -0.00076 -0.00059 2.10765 A25 1.88842 -0.00057 0.00000 -0.04437 -0.04672 1.84170 A26 1.59309 0.00048 0.00000 -0.01051 -0.01100 1.58209 A27 1.52341 -0.00016 0.00000 0.11681 0.11531 1.63873 A28 1.59625 -0.00053 0.00000 -0.08097 -0.08006 1.51619 A29 1.90343 0.00009 0.00000 0.00200 0.00185 1.90528 A30 2.35392 -0.00013 0.00000 -0.00332 -0.00422 2.34970 A31 2.02575 0.00005 0.00000 0.00138 0.00242 2.02816 A32 1.86671 -0.00008 0.00000 -0.00397 -0.00433 1.86237 A33 2.09725 0.00003 0.00000 -0.00729 -0.00736 2.08989 A34 2.19842 0.00006 0.00000 -0.00392 -0.00367 2.19475 A35 1.86731 0.00001 0.00000 0.00423 0.00399 1.87130 A36 2.19715 0.00009 0.00000 0.00335 0.00386 2.20101 A37 2.09880 -0.00002 0.00000 -0.00077 -0.00085 2.09796 A38 1.59760 0.00055 0.00000 -0.02313 -0.02396 1.57364 A39 1.57574 -0.00035 0.00000 -0.07945 -0.08134 1.49439 A40 1.54553 -0.00010 0.00000 0.08483 0.08673 1.63226 A41 1.90420 -0.00012 0.00000 0.00259 0.00235 1.90654 A42 2.35041 0.00005 0.00000 -0.00315 -0.00314 2.34726 A43 2.02857 0.00007 0.00000 0.00054 0.00078 2.02935 A44 1.88298 0.00011 0.00000 -0.00446 -0.00392 1.87906 A45 2.74237 -0.00030 0.00000 0.15662 0.15400 2.89637 A46 4.39830 0.00053 0.00000 -0.02719 -0.02879 4.36951 D1 -0.59794 0.00017 0.00000 -0.01081 -0.01051 -0.60845 D2 2.94789 0.00014 0.00000 0.00884 0.00917 2.95706 D3 2.71490 -0.00001 0.00000 -0.01728 -0.01720 2.69770 D4 -0.02245 -0.00004 0.00000 0.00237 0.00248 -0.01997 D5 0.01317 -0.00027 0.00000 -0.01655 -0.01662 -0.00345 D6 -2.96117 -0.00020 0.00000 -0.02253 -0.02270 -2.98387 D7 2.98412 -0.00009 0.00000 -0.00997 -0.00983 2.97429 D8 0.00977 -0.00002 0.00000 -0.01595 -0.01591 -0.00613 D9 0.54581 0.00011 0.00000 0.08022 0.07980 0.62561 D10 2.71080 0.00009 0.00000 0.07953 0.08019 2.79099 D11 -1.56113 -0.00003 0.00000 0.09040 0.09059 -1.47054 D12 -2.98214 0.00012 0.00000 0.06196 0.06152 -2.92062 D13 -0.81715 0.00010 0.00000 0.06127 0.06191 -0.75525 D14 1.19410 -0.00001 0.00000 0.07214 0.07231 1.26641 D15 0.03639 -0.00024 0.00000 -0.11283 -0.11251 -0.07612 D16 2.20327 -0.00048 0.00000 -0.12777 -0.12729 2.07598 D17 -2.05160 -0.00063 0.00000 -0.12302 -0.12254 -2.17414 D18 -2.13042 0.00015 0.00000 -0.10931 -0.10834 -2.23875 D19 0.03646 -0.00010 0.00000 -0.12425 -0.12312 -0.08666 D20 2.06478 -0.00025 0.00000 -0.11950 -0.11837 1.94640 D21 2.12661 0.00010 0.00000 -0.12911 -0.12926 1.99734 D22 -1.98970 -0.00015 0.00000 -0.14405 -0.14405 -2.13375 D23 0.03861 -0.00030 0.00000 -0.13930 -0.13930 -0.10068 D24 -0.71923 0.00022 0.00000 -0.08282 -0.08241 -0.80164 D25 1.47997 0.00028 0.00000 -0.08730 -0.08816 1.39181 D26 -2.74463 0.00022 0.00000 -0.07747 -0.07701 -2.82164 D27 -0.59814 0.00020 0.00000 0.09089 0.09109 -0.50705 D28 2.92984 0.00016 0.00000 0.05856 0.05861 2.98845 D29 -2.76381 0.00029 0.00000 0.10707 0.10726 -2.65654 D30 0.76417 0.00025 0.00000 0.07474 0.07478 0.83895 D31 1.50509 0.00018 0.00000 0.10321 0.10327 1.60836 D32 -1.25012 0.00014 0.00000 0.07088 0.07079 -1.17933 D33 -1.31490 -0.00015 0.00000 0.06176 0.06250 -1.25239 D34 0.57859 -0.00015 0.00000 0.07769 0.07962 0.65822 D35 2.65338 -0.00020 0.00000 0.07700 0.07740 2.73078 D36 0.65483 -0.00011 0.00000 0.04204 0.04211 0.69694 D37 2.54831 -0.00011 0.00000 0.05797 0.05923 2.60755 D38 -1.66008 -0.00016 0.00000 0.05728 0.05700 -1.60308 D39 2.24513 -0.00032 0.00000 0.07578 0.07567 2.32080 D40 -2.14457 -0.00032 0.00000 0.09171 0.09279 -2.05178 D41 -0.06978 -0.00037 0.00000 0.09102 0.09056 0.02078 D42 0.59741 0.00004 0.00000 -0.02182 -0.02211 0.57530 D43 -2.71209 -0.00003 0.00000 -0.01581 -0.01600 -2.72808 D44 -2.94877 0.00008 0.00000 0.01134 0.01127 -2.93751 D45 0.02492 0.00001 0.00000 0.01735 0.01738 0.04229 D46 0.04278 -0.00003 0.00000 0.11578 0.11403 0.15681 D47 -1.86000 -0.00010 0.00000 0.11248 0.10990 -1.75010 D48 2.39807 -0.00017 0.00000 0.10722 0.10911 2.50719 D49 -1.54310 -0.00015 0.00000 -0.09089 -0.08896 -1.63206 D50 2.07800 -0.00018 0.00000 -0.06229 -0.06109 2.01691 D51 -0.01474 -0.00015 0.00000 0.02909 0.02934 0.01460 D52 -2.67682 -0.00018 0.00000 0.05769 0.05721 -2.61961 D53 3.11114 0.00013 0.00000 0.03430 0.03479 -3.13726 D54 0.44906 0.00010 0.00000 0.06290 0.06266 0.51171 D55 1.59544 0.00043 0.00000 0.00908 0.00815 1.60359 D56 0.01742 -0.00002 0.00000 -0.02001 -0.02026 -0.00284 D57 -3.11177 -0.00024 0.00000 -0.02408 -0.02451 -3.13629 D58 0.00615 0.00025 0.00000 -0.02574 -0.02583 -0.01968 D59 -2.62248 0.00009 0.00000 -0.03891 -0.03958 -2.66206 D60 2.63245 0.00027 0.00000 -0.05767 -0.05719 2.57527 D61 0.00383 0.00011 0.00000 -0.07085 -0.07094 -0.06711 D62 1.58965 -0.00046 0.00000 -0.07763 -0.07999 1.50965 D63 0.00433 -0.00027 0.00000 0.01442 0.01446 0.01879 D64 -3.13178 -0.00005 0.00000 0.01874 0.01805 -3.11373 D65 -2.03026 -0.00027 0.00000 -0.06401 -0.06568 -2.09594 D66 2.66761 -0.00008 0.00000 0.02804 0.02877 2.69639 D67 -0.46850 0.00014 0.00000 0.03236 0.03237 -0.43613 D68 -1.61445 -0.00028 0.00000 0.05587 0.05788 -1.55657 D69 -0.01358 0.00018 0.00000 0.00390 0.00411 -0.00947 D70 3.12367 0.00001 0.00000 0.00045 0.00123 3.12491 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.246360 0.001800 NO RMS Displacement 0.064873 0.001200 NO Predicted change in Energy=-1.245214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540463 2.409026 0.805399 2 6 0 0.677080 3.084878 0.882345 3 6 0 1.715958 2.616657 1.845386 4 6 0 1.752569 1.102499 1.998292 5 6 0 0.684628 0.401320 1.241061 6 6 0 -0.534425 1.026060 0.992782 7 1 0 2.729918 3.005329 1.540857 8 1 0 0.751269 4.140366 0.572649 9 1 0 -1.448161 2.919904 0.453734 10 1 0 2.760645 0.716216 1.683155 11 1 0 1.630997 0.834389 3.084553 12 1 0 0.768526 -0.696733 1.204667 13 1 0 -1.440066 0.433993 0.795844 14 1 0 1.470826 3.081759 2.841250 15 6 0 2.891415 2.597629 -0.879644 16 6 0 1.447940 2.208593 -0.927592 17 6 0 1.401140 0.812403 -0.783861 18 6 0 2.805235 0.333647 -0.675372 19 8 0 3.677986 1.438650 -0.729130 20 1 0 0.740978 2.816119 -1.499691 21 1 0 0.618017 0.146329 -1.175141 22 8 0 3.328609 -0.763193 -0.563517 23 8 0 3.497365 3.655007 -0.949605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394670 0.000000 3 C 2.493214 1.491961 0.000000 4 C 2.896204 2.516315 1.522299 0.000000 5 C 2.391973 2.707438 2.517255 1.485109 0.000000 6 C 1.395617 2.391375 2.884642 2.499447 1.392132 7 H 3.404682 2.157339 1.127793 2.187515 3.324749 8 H 2.172621 1.102484 2.207300 3.501956 3.798906 9 H 1.099355 2.174298 3.469914 3.991652 3.392925 10 H 3.812266 3.254704 2.174710 1.124609 2.145800 11 H 3.519838 3.290042 2.172380 1.125444 2.116986 12 H 3.393908 3.796424 3.505240 2.198959 1.101855 13 H 2.170285 3.393668 3.978197 3.476449 2.171085 14 H 2.939820 2.113611 1.126124 2.169660 3.219234 15 C 3.827887 2.871462 2.967801 3.437281 3.767104 16 C 2.645217 2.153595 2.815627 3.142776 2.924369 17 C 2.974017 2.909406 3.204275 2.819226 2.186936 18 C 4.206373 3.811141 3.571117 2.974512 2.859067 19 O 4.592572 3.783167 3.444617 3.355452 3.730670 20 H 2.668568 2.398001 3.489972 4.024387 3.653238 21 H 3.222486 3.587730 4.053588 3.503162 2.430532 22 O 5.187159 4.891704 4.452734 3.539432 3.406351 23 O 4.575648 3.411025 3.473263 4.271968 4.826695 6 7 8 9 10 6 C 0.000000 7 H 3.856660 0.000000 8 H 3.395354 2.478061 0.000000 9 H 2.170745 4.318041 2.518166 0.000000 10 H 3.380844 2.293737 4.122575 4.907318 0.000000 11 H 3.016836 2.881598 4.244180 4.555414 1.803880 12 H 2.170390 4.203017 4.878245 4.307861 2.488758 13 H 1.099779 4.955359 4.311493 2.509355 4.302667 14 H 3.415226 1.811677 2.604796 3.774509 2.932679 15 C 4.208585 2.459903 3.011547 4.551228 3.181942 16 C 3.002663 2.893354 2.543191 3.286552 3.281217 17 C 2.636005 3.461053 3.652094 3.753894 2.818453 18 C 3.796775 3.472064 4.501938 5.104408 2.389770 19 O 4.569422 2.916532 4.190414 5.465406 2.680027 20 H 3.323159 3.638215 2.459335 2.935808 4.314992 21 H 2.608052 4.473327 4.361750 3.822963 3.617386 22 O 4.532827 4.357589 5.654949 6.116987 2.749322 23 O 5.190333 2.685788 3.177085 5.193069 4.013811 11 12 13 14 15 11 H 0.000000 12 H 2.573356 0.000000 13 H 3.850965 2.514668 0.000000 14 H 2.266169 4.177156 4.434822 0.000000 15 C 4.518022 4.438900 5.123505 4.012169 0.000000 16 C 4.244909 3.667294 3.802632 3.868735 1.495750 17 C 3.875299 2.575255 3.272784 4.277413 2.327471 18 C 3.970719 2.957095 4.494121 4.658261 2.274812 19 O 4.370294 4.094434 5.434090 4.507657 1.408752 20 H 5.072936 4.433333 3.962443 4.409876 2.248682 21 H 4.432217 2.529208 2.864129 5.047319 3.356267 22 O 4.329269 3.112060 5.101115 5.461451 3.403851 23 O 5.264375 5.570018 6.148150 4.336595 1.220704 16 17 18 19 20 16 C 0.000000 17 C 1.404348 0.000000 18 C 2.328365 1.487434 0.000000 19 O 2.367553 2.362034 1.409119 0.000000 20 H 1.093700 2.227802 3.332165 3.334246 0.000000 21 H 2.236735 1.100017 2.251394 3.351481 2.692254 22 O 3.535672 2.499238 1.220447 2.235532 4.514834 23 O 2.508534 3.535820 3.403774 2.234608 2.933256 21 22 23 21 H 0.000000 22 O 2.923802 0.000000 23 O 4.544484 4.438247 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 -2.341116 0.589171 -0.718351 2 6 0 -1.437387 1.328029 0.044844 3 6 0 -1.041804 0.832937 1.395527 4 6 0 -0.935030 -0.683767 1.470381 5 6 0 -1.343433 -1.372141 0.219422 6 6 0 -2.292267 -0.802470 -0.625103 7 1 0 -0.071618 1.311236 1.714726 8 1 0 -1.318780 2.411268 -0.122474 9 1 0 -2.962227 1.075024 -1.484346 10 1 0 0.117300 -0.974567 1.740163 11 1 0 -1.595662 -1.063638 2.298565 12 1 0 -1.138506 -2.454125 0.182030 13 1 0 -2.879578 -1.427165 -1.313823 14 1 0 -1.833634 1.182584 2.115879 15 6 0 1.414619 1.152552 -0.239000 16 6 0 0.276535 0.681834 -1.087798 17 6 0 0.306271 -0.721935 -1.060577 18 6 0 1.469814 -1.121544 -0.224552 19 8 0 2.111389 0.035106 0.261408 20 1 0 -0.067989 1.297585 -1.923462 21 1 0 -0.065940 -1.393615 -1.848194 22 8 0 1.961280 -2.189713 0.102504 23 8 0 1.847260 2.247035 0.085110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262002 0.8685862 0.6670543 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 469.8386252326 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 0.023329 -0.000148 -0.021438 Ang= 3.63 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) = -0.499287721767E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 0.000321299 0.001564173 -0.000355010 2 6 0.001747524 0.001061741 0.000976527 3 6 -0.000562150 0.000996763 -0.001519248 4 6 0.002809061 0.002088570 0.000875300 5 6 -0.000309912 -0.002188139 -0.002593967 6 6 -0.001052016 -0.001156787 0.001012860 7 1 -0.002482797 -0.001336311 0.001109524 8 1 -0.000167183 -0.000071168 0.000228036 9 1 0.000068126 0.000039225 -0.000172120 10 1 0.000292529 -0.000452235 0.001215105 11 1 0.000191455 0.000215159 0.000267960 12 1 -0.000413310 -0.000570875 0.000061042 13 1 0.000129417 -0.000026008 -0.000153133 14 1 0.001186399 0.000193508 0.000021731 15 6 -0.002548475 0.001549925 0.000013180 16 6 0.002992985 0.005139150 -0.002344614 17 6 -0.003944057 -0.007840767 -0.002277525 18 6 -0.000705685 -0.002012559 0.000714672 19 8 -0.001341587 0.000586193 0.000541602 20 1 0.000002521 0.000328677 0.000498124 21 1 0.003742204 0.002907285 0.001539562 22 8 0.000637042 0.000032217 0.000191542 23 8 -0.000593393 -0.001047738 0.000148849 ------------------------------------------------------------------- Cartesian Forces: Max 0.007840767 RMS 0.001782844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005129913 RMS 0.000946511 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 37 43 44 47 48 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06547 0.00117 0.00439 0.00728 0.00953 Eigenvalues --- 0.01346 0.01396 0.02038 0.02265 0.02440 Eigenvalues --- 0.02749 0.02928 0.03264 0.03605 0.03874 Eigenvalues --- 0.04050 0.04919 0.05794 0.06376 0.07071 Eigenvalues --- 0.07645 0.08140 0.08394 0.08925 0.09609 Eigenvalues --- 0.09874 0.10144 0.10992 0.11321 0.11544 Eigenvalues --- 0.12615 0.13596 0.17073 0.17983 0.18966 Eigenvalues --- 0.19636 0.20554 0.22207 0.25233 0.27342 Eigenvalues --- 0.29528 0.31118 0.32107 0.34048 0.34652 Eigenvalues --- 0.35504 0.35996 0.36648 0.36845 0.37569 Eigenvalues --- 0.37904 0.44138 0.44878 0.47181 0.51702 Eigenvalues --- 0.53304 0.57792 0.64048 0.76595 0.84192 Eigenvalues --- 1.18330 1.21340 2.42910 Eigenvectors required to have negative eigenvalues: A46 D60 D50 D52 D65 1 -0.26640 0.25141 -0.22010 -0.20258 0.19761 D11 A25 D59 D9 D29 1 -0.19030 0.19007 -0.18959 -0.18394 0.17730 RFO step: Lambda0=1.077216047D-05 Lambda=-7.46070821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03057459 RMS(Int)= 0.00061299 Iteration 2 RMS(Cart)= 0.00078986 RMS(Int)= 0.00018828 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00018828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63555 0.00013 0.00000 -0.00209 -0.00203 2.63351 R2 2.63733 0.00225 0.00000 0.00475 0.00481 2.64214 R3 2.07748 0.00002 0.00000 0.00022 0.00022 2.07770 R4 2.81940 -0.00175 0.00000 -0.00595 -0.00597 2.81342 R5 2.08339 -0.00014 0.00000 -0.00062 -0.00062 2.08277 R6 2.87673 0.00028 0.00000 -0.00114 -0.00099 2.87574 R7 2.13122 -0.00338 0.00000 -0.01006 -0.00992 2.12130 R8 2.12807 -0.00016 0.00000 0.00057 0.00057 2.12863 R9 2.80645 0.00285 0.00000 0.00943 0.00941 2.81586 R10 2.12520 -0.00066 0.00000 -0.00534 -0.00524 2.11997 R11 2.12678 0.00019 0.00000 0.00148 0.00148 2.12826 R12 2.63075 0.00102 0.00000 0.00192 0.00191 2.63266 R13 2.08220 0.00054 0.00000 0.00073 0.00073 2.08293 R14 2.07828 -0.00007 0.00000 -0.00042 -0.00042 2.07786 R15 4.64854 0.00047 0.00000 -0.03517 -0.03496 4.61358 R16 4.51601 0.00047 0.00000 0.07006 0.06980 4.58581 R17 2.82656 -0.00258 0.00000 -0.01394 -0.01393 2.81263 R18 2.66216 0.00065 0.00000 0.00235 0.00207 2.66423 R19 2.30680 -0.00121 0.00000 -0.00042 -0.00042 2.30637 R20 2.65383 0.00513 0.00000 0.01122 0.01127 2.66510 R21 2.06679 -0.00008 0.00000 -0.00174 -0.00174 2.06505 R22 2.81084 -0.00003 0.00000 0.00231 0.00233 2.81317 R23 2.07873 -0.00497 0.00000 -0.01705 -0.01705 2.06168 R24 2.66285 0.00038 0.00000 0.00074 0.00060 2.66345 R25 2.30631 0.00026 0.00000 -0.00022 -0.00022 2.30609 A1 2.05898 0.00044 0.00000 0.00318 0.00315 2.06212 A2 2.10977 -0.00027 0.00000 -0.00134 -0.00132 2.10845 A3 2.10252 -0.00015 0.00000 -0.00244 -0.00242 2.10010 A4 2.08451 -0.00041 0.00000 0.00206 0.00183 2.08634 A5 2.10271 0.00018 0.00000 0.00022 0.00027 2.10299 A6 2.02074 0.00022 0.00000 0.00228 0.00237 2.02311 A7 1.97548 0.00123 0.00000 0.00673 0.00633 1.98181 A8 1.92153 -0.00051 0.00000 0.00089 0.00084 1.92237 A9 1.86464 0.00007 0.00000 0.00911 0.00915 1.87379 A10 1.92654 -0.00052 0.00000 -0.00361 -0.00320 1.92334 A11 1.90415 -0.00019 0.00000 0.00026 0.00021 1.90436 A12 1.86728 -0.00012 0.00000 -0.01423 -0.01432 1.85296 A13 1.98352 0.00004 0.00000 0.00027 -0.00028 1.98324 A14 1.91246 0.00070 0.00000 0.00647 0.00652 1.91898 A15 1.90848 -0.00054 0.00000 -0.00715 -0.00722 1.90126 A16 1.91722 -0.00051 0.00000 0.00278 0.00310 1.92032 A17 1.87756 0.00057 0.00000 -0.00033 0.00007 1.87763 A18 1.86029 -0.00028 0.00000 -0.00247 -0.00266 1.85763 A19 2.10453 -0.00144 0.00000 -0.01368 -0.01385 2.09068 A20 2.01817 0.00114 0.00000 0.00599 0.00593 2.02410 A21 2.10366 0.00022 0.00000 0.00030 0.00028 2.10394 A22 2.06284 0.00008 0.00000 0.00031 0.00019 2.06304 A23 2.10118 0.00006 0.00000 -0.00136 -0.00132 2.09986 A24 2.10765 -0.00016 0.00000 -0.00036 -0.00033 2.10732 A25 1.84170 0.00050 0.00000 0.01990 0.01963 1.86133 A26 1.58209 0.00190 0.00000 0.00889 0.00888 1.59097 A27 1.63873 -0.00118 0.00000 -0.05085 -0.05118 1.58755 A28 1.51619 -0.00064 0.00000 0.02960 0.02970 1.54589 A29 1.90528 -0.00011 0.00000 -0.00079 -0.00078 1.90450 A30 2.34970 0.00008 0.00000 0.00318 0.00302 2.35272 A31 2.02816 0.00003 0.00000 -0.00239 -0.00224 2.02593 A32 1.86237 -0.00007 0.00000 0.00263 0.00250 1.86488 A33 2.08989 -0.00016 0.00000 0.00858 0.00852 2.09841 A34 2.19475 0.00047 0.00000 0.00099 0.00094 2.19569 A35 1.87130 -0.00034 0.00000 -0.00153 -0.00155 1.86975 A36 2.20101 0.00048 0.00000 -0.00338 -0.00328 2.19772 A37 2.09796 -0.00005 0.00000 0.00375 0.00374 2.10169 A38 1.57364 0.00198 0.00000 0.01612 0.01597 1.58961 A39 1.49439 -0.00142 0.00000 0.03399 0.03374 1.52814 A40 1.63226 -0.00050 0.00000 -0.04411 -0.04371 1.58855 A41 1.90654 -0.00101 0.00000 -0.00504 -0.00510 1.90144 A42 2.34726 0.00030 0.00000 0.00417 0.00419 2.35145 A43 2.02935 0.00071 0.00000 0.00089 0.00093 2.03028 A44 1.87906 0.00154 0.00000 0.00501 0.00511 1.88417 A45 2.89637 -0.00049 0.00000 -0.06988 -0.07055 2.82582 A46 4.36951 -0.00005 0.00000 0.02243 0.02176 4.39127 D1 -0.60845 0.00011 0.00000 0.00603 0.00605 -0.60240 D2 2.95706 0.00010 0.00000 -0.00676 -0.00669 2.95037 D3 2.69770 -0.00002 0.00000 0.01028 0.01026 2.70797 D4 -0.01997 -0.00003 0.00000 -0.00250 -0.00248 -0.02245 D5 -0.00345 -0.00036 0.00000 0.00488 0.00483 0.00137 D6 -2.98387 -0.00023 0.00000 0.01473 0.01469 -2.96918 D7 2.97429 -0.00023 0.00000 0.00075 0.00074 2.97503 D8 -0.00613 -0.00010 0.00000 0.01060 0.01061 0.00447 D9 0.62561 0.00007 0.00000 -0.03902 -0.03907 0.58653 D10 2.79099 -0.00010 0.00000 -0.03815 -0.03798 2.75300 D11 -1.47054 -0.00047 0.00000 -0.04948 -0.04943 -1.51998 D12 -2.92062 0.00008 0.00000 -0.02730 -0.02739 -2.94801 D13 -0.75525 -0.00009 0.00000 -0.02644 -0.02630 -0.78154 D14 1.26641 -0.00046 0.00000 -0.03776 -0.03775 1.22866 D15 -0.07612 -0.00004 0.00000 0.05601 0.05613 -0.01999 D16 2.07598 -0.00015 0.00000 0.06472 0.06497 2.14095 D17 -2.17414 -0.00041 0.00000 0.06134 0.06133 -2.11282 D18 -2.23875 0.00012 0.00000 0.05265 0.05283 -2.18593 D19 -0.08666 0.00002 0.00000 0.06136 0.06166 -0.02500 D20 1.94640 -0.00024 0.00000 0.05798 0.05802 2.00442 D21 1.99734 0.00069 0.00000 0.07188 0.07188 2.06922 D22 -2.13375 0.00058 0.00000 0.08059 0.08071 -2.05303 D23 -0.10068 0.00033 0.00000 0.07721 0.07707 -0.02361 D24 -0.80164 -0.00045 0.00000 0.03201 0.03209 -0.76956 D25 1.39181 0.00039 0.00000 0.03871 0.03853 1.43034 D26 -2.82164 -0.00020 0.00000 0.02865 0.02875 -2.79289 D27 -0.50705 0.00013 0.00000 -0.04703 -0.04692 -0.55396 D28 2.98845 0.00031 0.00000 -0.02516 -0.02509 2.96335 D29 -2.65654 -0.00042 0.00000 -0.05778 -0.05763 -2.71417 D30 0.83895 -0.00024 0.00000 -0.03591 -0.03581 0.80314 D31 1.60836 -0.00013 0.00000 -0.05613 -0.05614 1.55221 D32 -1.17933 0.00005 0.00000 -0.03425 -0.03432 -1.21365 D33 -1.25239 0.00000 0.00000 -0.02650 -0.02637 -1.27876 D34 0.65822 -0.00053 0.00000 -0.03805 -0.03765 0.62056 D35 2.73078 -0.00060 0.00000 -0.03719 -0.03709 2.69368 D36 0.69694 -0.00017 0.00000 -0.01809 -0.01796 0.67898 D37 2.60755 -0.00070 0.00000 -0.02964 -0.02924 2.57830 D38 -1.60308 -0.00077 0.00000 -0.02877 -0.02868 -1.63177 D39 2.32080 0.00027 0.00000 -0.04403 -0.04421 2.27659 D40 -2.05178 -0.00026 0.00000 -0.05558 -0.05550 -2.10728 D41 0.02078 -0.00032 0.00000 -0.05472 -0.05494 -0.03416 D42 0.57530 -0.00020 0.00000 0.01407 0.01402 0.58932 D43 -2.72808 -0.00031 0.00000 0.00409 0.00401 -2.72407 D44 -2.93751 -0.00022 0.00000 -0.00792 -0.00786 -2.94537 D45 0.04229 -0.00034 0.00000 -0.01791 -0.01787 0.02443 D46 0.15681 0.00003 0.00000 -0.04819 -0.04856 0.10825 D47 -1.75010 0.00004 0.00000 -0.04626 -0.04662 -1.79672 D48 2.50719 0.00001 0.00000 -0.04671 -0.04640 2.46078 D49 -1.63206 0.00097 0.00000 0.03851 0.03890 -1.59315 D50 2.01691 0.00041 0.00000 0.01790 0.01811 2.03502 D51 0.01460 0.00037 0.00000 -0.01227 -0.01223 0.00237 D52 -2.61961 -0.00018 0.00000 -0.03289 -0.03303 -2.65264 D53 -3.13726 -0.00001 0.00000 -0.01172 -0.01162 3.13430 D54 0.51171 -0.00056 0.00000 -0.03234 -0.03242 0.47929 D55 1.60359 0.00099 0.00000 -0.00221 -0.00228 1.60131 D56 -0.00284 -0.00061 0.00000 0.00621 0.00619 0.00335 D57 -3.13629 -0.00031 0.00000 0.00574 0.00568 -3.13061 D58 -0.01968 -0.00002 0.00000 0.01287 0.01288 -0.00680 D59 -2.66206 -0.00014 0.00000 0.01400 0.01390 -2.64816 D60 2.57527 0.00034 0.00000 0.03799 0.03806 2.61332 D61 -0.06711 0.00021 0.00000 0.03911 0.03907 -0.02804 D62 1.50965 -0.00117 0.00000 0.03206 0.03161 1.54126 D63 0.01879 -0.00038 0.00000 -0.00971 -0.00968 0.00912 D64 -3.11373 0.00011 0.00000 -0.01362 -0.01376 -3.12749 D65 -2.09594 -0.00087 0.00000 0.02871 0.02838 -2.06756 D66 2.69639 -0.00008 0.00000 -0.01307 -0.01291 2.68348 D67 -0.43613 0.00041 0.00000 -0.01698 -0.01699 -0.45313 D68 -1.55657 -0.00110 0.00000 -0.02765 -0.02708 -1.58364 D69 -0.00947 0.00059 0.00000 0.00183 0.00187 -0.00760 D70 3.12491 0.00020 0.00000 0.00497 0.00514 3.13004 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.123463 0.001800 NO RMS Displacement 0.030672 0.001200 NO Predicted change in Energy=-4.099735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529877 2.417210 0.813617 2 6 0 0.689581 3.086950 0.894115 3 6 0 1.733140 2.600672 1.838065 4 6 0 1.739393 1.088800 2.011266 5 6 0 0.683049 0.392984 1.223647 6 6 0 -0.532618 1.029300 0.982589 7 1 0 2.746158 2.957613 1.511735 8 1 0 0.768077 4.144025 0.592160 9 1 0 -1.435640 2.936254 0.468612 10 1 0 2.749142 0.677455 1.747216 11 1 0 1.570036 0.844712 3.097603 12 1 0 0.758611 -0.705788 1.179764 13 1 0 -1.439492 0.445850 0.767663 14 1 0 1.536160 3.085353 2.835619 15 6 0 2.864017 2.615234 -0.902666 16 6 0 1.433787 2.205422 -0.944721 17 6 0 1.405176 0.804333 -0.786277 18 6 0 2.816483 0.348896 -0.656202 19 8 0 3.667395 1.470382 -0.724982 20 1 0 0.707119 2.800596 -1.503189 21 1 0 0.641501 0.131284 -1.178801 22 8 0 3.359640 -0.734693 -0.514723 23 8 0 3.457148 3.678005 -0.993690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393596 0.000000 3 C 2.490863 1.488800 0.000000 4 C 2.889398 2.518479 1.521774 0.000000 5 C 2.395162 2.714054 2.520732 1.490089 0.000000 6 C 1.398160 2.394895 2.886990 2.494744 1.393145 7 H 3.392906 2.151207 1.122543 2.180727 3.304049 8 H 2.171548 1.102155 2.205803 3.505955 3.804776 9 H 1.099474 2.172631 3.468312 3.984181 3.395164 10 H 3.827574 3.282567 2.176988 1.121838 2.150301 11 H 3.478358 3.264689 2.167126 1.126228 2.121913 12 H 3.398144 3.804107 3.509380 2.207685 1.102241 13 H 2.171582 3.394754 3.981785 3.473506 2.171611 14 H 2.967054 2.118050 1.126423 2.169582 3.251938 15 C 3.808327 2.859914 2.964912 3.476461 3.770441 16 C 2.644349 2.170772 2.826612 3.174602 2.924100 17 C 2.984202 2.923377 3.197119 2.831760 2.174965 18 C 4.199573 3.797912 3.530651 2.970348 2.843821 19 O 4.569558 3.755282 3.404131 3.368953 3.723475 20 H 2.654192 2.414409 3.500952 4.043170 3.637693 21 H 3.250741 3.610437 4.048585 3.506955 2.417017 22 O 5.179510 4.870215 4.393833 3.511544 3.384927 23 O 4.555472 3.401849 3.485927 4.322549 4.837724 6 7 8 9 10 6 C 0.000000 7 H 3.840411 0.000000 8 H 3.397905 2.483143 0.000000 9 H 2.171657 4.309988 2.516018 0.000000 10 H 3.387979 2.292288 4.156427 4.924369 0.000000 11 H 2.988061 2.891815 4.219698 4.507796 1.800504 12 H 2.171792 4.181035 4.885290 4.311026 2.489493 13 H 1.099558 4.937840 4.310529 2.508297 4.307880 14 H 3.455563 1.798077 2.596891 3.802176 2.907563 15 C 4.196010 2.441403 2.994107 4.524434 3.284823 16 C 2.994084 2.884837 2.561905 3.281042 3.363238 17 C 2.633352 3.422822 3.668723 3.766971 2.870703 18 C 3.790127 3.392684 4.489698 5.102958 2.426707 19 O 4.555267 2.839619 4.158038 5.441912 2.753849 20 H 3.294470 3.643089 2.489780 2.915102 4.386653 21 H 2.618511 4.433588 4.387986 3.859578 3.647196 22 O 4.528056 4.256291 5.634118 6.118620 2.735551 23 O 5.180690 2.702152 3.156453 5.160222 4.125184 11 12 13 14 15 11 H 0.000000 12 H 2.596260 0.000000 13 H 3.826875 2.515503 0.000000 14 H 2.256159 4.209416 4.483071 0.000000 15 C 4.561939 4.449543 5.100628 3.994870 0.000000 16 C 4.267374 3.666667 3.779429 3.882747 1.488379 17 C 3.887587 2.561997 3.261192 4.282328 2.328331 18 C 3.986291 2.952620 4.488888 4.617384 2.280195 19 O 4.404831 4.101804 5.418297 4.452883 1.409849 20 H 5.073203 4.415384 3.912740 4.426471 2.246596 21 H 4.433824 2.505441 2.866741 5.063843 3.344523 22 O 4.329677 3.104428 5.105866 5.398390 3.408541 23 O 5.322351 5.587812 6.125869 4.324932 1.220481 16 17 18 19 20 16 C 0.000000 17 C 1.410310 0.000000 18 C 2.332762 1.488667 0.000000 19 O 2.361689 2.359028 1.409437 0.000000 20 H 1.092778 2.233006 3.343297 3.337410 0.000000 21 H 2.232613 1.090995 2.247446 3.339935 2.689751 22 O 3.540916 2.502453 1.220328 2.236353 4.528929 23 O 2.502976 3.537174 3.406952 2.233833 2.931227 21 22 23 21 H 0.000000 22 O 2.929027 0.000000 23 O 4.532258 4.439687 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 -2.324365 0.650228 -0.691017 2 6 0 -1.409393 1.345826 0.097069 3 6 0 -1.009004 0.791404 1.419503 4 6 0 -0.964860 -0.729359 1.453070 5 6 0 -1.356855 -1.366881 0.164555 6 6 0 -2.296341 -0.747228 -0.656571 7 1 0 -0.017535 1.214939 1.732091 8 1 0 -1.272746 2.431922 -0.031258 9 1 0 -2.938361 1.174965 -1.437007 10 1 0 0.057657 -1.075971 1.757765 11 1 0 -1.675488 -1.098192 2.245131 12 1 0 -1.173184 -2.450926 0.086806 13 1 0 -2.884933 -1.332070 -1.378061 14 1 0 -1.758569 1.155421 2.177444 15 6 0 1.423987 1.147433 -0.237148 16 6 0 0.289321 0.698935 -1.089587 17 6 0 0.302640 -0.711274 -1.079120 18 6 0 1.449830 -1.132602 -0.229081 19 8 0 2.098632 0.016428 0.266197 20 1 0 -0.065825 1.328828 -1.908898 21 1 0 -0.061971 -1.360723 -1.876330 22 8 0 1.921598 -2.207119 0.105655 23 8 0 1.874921 2.232306 0.093432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216693 0.8725914 0.6695851 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 469.9572993308 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.009956 0.000659 0.006680 Ang= -1.38 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) = -0.503187005729E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 -0.000150408 -0.000828279 -0.000390682 2 6 -0.000334505 0.000183205 0.000543648 3 6 0.000011202 0.000249537 0.000374791 4 6 -0.000830300 0.000066732 0.000150419 5 6 0.000459796 0.000531590 0.000553130 6 6 -0.000226820 0.000800189 -0.000103003 7 1 0.000951641 -0.000077888 -0.000477746 8 1 0.000036499 -0.000013228 -0.000088611 9 1 0.000021810 -0.000040183 -0.000108312 10 1 0.001333114 -0.000606756 -0.000133233 11 1 -0.000139197 -0.000421637 -0.000226231 12 1 0.000023412 0.000076616 0.000236604 13 1 -0.000076643 0.000047450 0.000133433 14 1 -0.000154430 0.000008519 -0.000026566 15 6 0.000166430 0.000320124 0.000103830 16 6 -0.000103335 -0.001760107 -0.000898708 17 6 0.000414229 0.001200242 -0.000483751 18 6 -0.001124977 0.000886725 0.000431724 19 8 0.000048709 -0.000163354 0.000612439 20 1 -0.000121219 0.000230949 0.000305503 21 1 -0.000571779 -0.000804761 -0.000703997 22 8 0.000354293 0.000230266 0.000027871 23 8 0.000012479 -0.000115951 0.000167448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760107 RMS 0.000508049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001541441 RMS 0.000363947 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 34 36 37 38 42 43 44 46 47 48 49 50 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06785 0.00042 0.00324 0.00737 0.00994 Eigenvalues --- 0.01311 0.01395 0.02033 0.02254 0.02412 Eigenvalues --- 0.02742 0.02935 0.03235 0.03584 0.03873 Eigenvalues --- 0.04033 0.04935 0.05789 0.06345 0.07085 Eigenvalues --- 0.07612 0.08148 0.08416 0.08921 0.09641 Eigenvalues --- 0.09851 0.10149 0.10982 0.11311 0.11539 Eigenvalues --- 0.12555 0.13473 0.16972 0.17942 0.18951 Eigenvalues --- 0.19621 0.20507 0.22170 0.25207 0.27449 Eigenvalues --- 0.29595 0.31192 0.32142 0.34052 0.34631 Eigenvalues --- 0.35502 0.35998 0.36650 0.36892 0.37581 Eigenvalues --- 0.37965 0.44155 0.44894 0.47150 0.51635 Eigenvalues --- 0.53150 0.57498 0.63950 0.76512 0.84079 Eigenvalues --- 1.18328 1.21319 2.36387 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D52 D65 1 0.25636 -0.25525 -0.23043 -0.20303 0.18882 A25 D59 D11 D9 D29 1 0.18817 -0.18776 -0.18608 -0.18311 0.16908 RFO step: Lambda0=9.189124180D-07 Lambda=-2.74504100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04071544 RMS(Int)= 0.00236155 Iteration 2 RMS(Cart)= 0.00357152 RMS(Int)= 0.00079539 Iteration 3 RMS(Cart)= 0.00002120 RMS(Int)= 0.00079533 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00079533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 0.00017 0.00000 0.00217 0.00226 2.63577 R2 2.64214 -0.00076 0.00000 -0.00713 -0.00697 2.63517 R3 2.07770 0.00000 0.00000 0.00027 0.00027 2.07798 R4 2.81342 0.00024 0.00000 0.00403 0.00401 2.81744 R5 2.08277 0.00001 0.00000 0.00041 0.00041 2.08318 R6 2.87574 0.00013 0.00000 0.00036 0.00118 2.87692 R7 2.12130 0.00054 0.00000 0.01221 0.01285 2.13415 R8 2.12863 0.00001 0.00000 0.00024 0.00024 2.12887 R9 2.81586 -0.00078 0.00000 -0.00630 -0.00641 2.80945 R10 2.11997 0.00099 0.00000 0.00685 0.00790 2.12787 R11 2.12826 -0.00011 0.00000 0.00150 0.00150 2.12977 R12 2.63266 0.00032 0.00000 0.00573 0.00579 2.63845 R13 2.08293 -0.00008 0.00000 -0.00051 -0.00051 2.08242 R14 2.07786 0.00001 0.00000 -0.00041 -0.00041 2.07746 R15 4.61358 0.00006 0.00000 -0.11191 -0.11236 4.50122 R16 4.58581 0.00036 0.00000 0.15454 0.15448 4.74029 R17 2.81263 0.00066 0.00000 0.00406 0.00379 2.81642 R18 2.66423 -0.00034 0.00000 0.00074 0.00029 2.66452 R19 2.30637 -0.00011 0.00000 0.00074 0.00074 2.30711 R20 2.66510 -0.00086 0.00000 -0.00734 -0.00761 2.65749 R21 2.06505 0.00005 0.00000 -0.00056 -0.00056 2.06449 R22 2.81317 -0.00013 0.00000 -0.00244 -0.00234 2.81084 R23 2.06168 0.00115 0.00000 0.01557 0.01557 2.07725 R24 2.66345 -0.00025 0.00000 -0.00278 -0.00343 2.66002 R25 2.30609 -0.00004 0.00000 0.00084 0.00084 2.30692 A1 2.06212 -0.00007 0.00000 0.00034 0.00024 2.06237 A2 2.10845 0.00006 0.00000 -0.00237 -0.00233 2.10612 A3 2.10010 0.00002 0.00000 0.00180 0.00190 2.10199 A4 2.08634 0.00014 0.00000 0.01480 0.01431 2.10065 A5 2.10299 -0.00008 0.00000 -0.00283 -0.00281 2.10018 A6 2.02311 -0.00001 0.00000 -0.00331 -0.00312 2.01999 A7 1.98181 -0.00018 0.00000 -0.00321 -0.00476 1.97706 A8 1.92237 0.00017 0.00000 0.00284 0.00337 1.92574 A9 1.87379 -0.00008 0.00000 0.00059 0.00106 1.87485 A10 1.92334 -0.00006 0.00000 0.01010 0.01120 1.93454 A11 1.90436 0.00012 0.00000 -0.00449 -0.00415 1.90021 A12 1.85296 0.00004 0.00000 -0.00650 -0.00743 1.84554 A13 1.98324 -0.00011 0.00000 -0.00213 -0.00355 1.97969 A14 1.91898 -0.00001 0.00000 0.00905 0.00880 1.92778 A15 1.90126 0.00053 0.00000 0.00017 -0.00135 1.89992 A16 1.92032 0.00015 0.00000 0.01674 0.01819 1.93851 A17 1.87763 -0.00061 0.00000 -0.02258 -0.01990 1.85773 A18 1.85763 0.00004 0.00000 -0.00222 -0.00346 1.85417 A19 2.09068 0.00036 0.00000 -0.00874 -0.00965 2.08103 A20 2.02410 -0.00036 0.00000 -0.00493 -0.00476 2.01934 A21 2.10394 0.00000 0.00000 -0.00031 -0.00040 2.10354 A22 2.06304 -0.00005 0.00000 -0.00618 -0.00630 2.05674 A23 2.09986 -0.00003 0.00000 0.00410 0.00420 2.10406 A24 2.10732 0.00008 0.00000 0.00288 0.00293 2.11025 A25 1.86133 0.00062 0.00000 0.03570 0.03768 1.89901 A26 1.59097 0.00143 0.00000 0.01265 0.01264 1.60361 A27 1.58755 -0.00058 0.00000 -0.06057 -0.06237 1.52518 A28 1.54589 -0.00074 0.00000 0.03388 0.03472 1.58061 A29 1.90450 -0.00022 0.00000 -0.00130 -0.00093 1.90357 A30 2.35272 0.00025 0.00000 0.00291 0.00254 2.35527 A31 2.02593 -0.00003 0.00000 -0.00161 -0.00161 2.02431 A32 1.86488 0.00016 0.00000 0.00343 0.00305 1.86793 A33 2.09841 -0.00019 0.00000 0.00054 0.00041 2.09882 A34 2.19569 0.00010 0.00000 0.00759 0.00795 2.20364 A35 1.86975 -0.00013 0.00000 -0.00441 -0.00442 1.86533 A36 2.19772 0.00023 0.00000 -0.00246 -0.00245 2.19528 A37 2.10169 -0.00008 0.00000 -0.00495 -0.00503 2.09666 A38 1.58961 0.00154 0.00000 0.02500 0.02415 1.61376 A39 1.52814 -0.00050 0.00000 0.03759 0.03693 1.56506 A40 1.58855 -0.00066 0.00000 -0.05800 -0.05708 1.53147 A41 1.90144 0.00029 0.00000 0.00739 0.00749 1.90893 A42 2.35145 -0.00007 0.00000 -0.00237 -0.00271 2.34875 A43 2.03028 -0.00022 0.00000 -0.00499 -0.00477 2.02550 A44 1.88417 -0.00009 0.00000 -0.00510 -0.00533 1.87884 A45 2.82582 -0.00033 0.00000 -0.12652 -0.12735 2.69847 A46 4.39127 -0.00069 0.00000 0.05567 0.05140 4.44267 D1 -0.60240 0.00023 0.00000 0.01906 0.01950 -0.58291 D2 2.95037 0.00007 0.00000 -0.00424 -0.00391 2.94645 D3 2.70797 0.00014 0.00000 0.02040 0.02059 2.72856 D4 -0.02245 -0.00002 0.00000 -0.00290 -0.00282 -0.02527 D5 0.00137 -0.00016 0.00000 -0.00038 -0.00033 0.00104 D6 -2.96918 -0.00013 0.00000 -0.00588 -0.00613 -2.97531 D7 2.97503 -0.00007 0.00000 -0.00212 -0.00185 2.97318 D8 0.00447 -0.00003 0.00000 -0.00763 -0.00764 -0.00317 D9 0.58653 -0.00003 0.00000 -0.07291 -0.07317 0.51336 D10 2.75300 -0.00011 0.00000 -0.05977 -0.05930 2.69371 D11 -1.51998 -0.00002 0.00000 -0.06567 -0.06576 -1.58574 D12 -2.94801 0.00010 0.00000 -0.05078 -0.05096 -2.99897 D13 -0.78154 0.00003 0.00000 -0.03764 -0.03708 -0.81863 D14 1.22866 0.00012 0.00000 -0.04354 -0.04355 1.18512 D15 -0.01999 -0.00012 0.00000 0.10058 0.10042 0.08043 D16 2.14095 0.00000 0.00000 0.12798 0.12871 2.26966 D17 -2.11282 0.00035 0.00000 0.13049 0.12871 -1.98411 D18 -2.18593 -0.00017 0.00000 0.09138 0.09078 -2.09515 D19 -0.02500 -0.00005 0.00000 0.11878 0.11907 0.09407 D20 2.00442 0.00030 0.00000 0.12129 0.11907 2.12350 D21 2.06922 -0.00025 0.00000 0.09611 0.09584 2.16505 D22 -2.05303 -0.00014 0.00000 0.12350 0.12413 -1.92891 D23 -0.02361 0.00021 0.00000 0.12602 0.12413 0.10051 D24 -0.76956 -0.00003 0.00000 0.03776 0.03738 -0.73218 D25 1.43034 -0.00017 0.00000 0.04297 0.04188 1.47222 D26 -2.79289 -0.00004 0.00000 0.03922 0.03853 -2.75436 D27 -0.55396 0.00009 0.00000 -0.08724 -0.08715 -0.64111 D28 2.96335 0.00009 0.00000 -0.04827 -0.04826 2.91509 D29 -2.71417 0.00006 0.00000 -0.11047 -0.11041 -2.82458 D30 0.80314 0.00006 0.00000 -0.07150 -0.07153 0.73162 D31 1.55221 0.00027 0.00000 -0.10410 -0.10455 1.44766 D32 -1.21365 0.00027 0.00000 -0.06512 -0.06566 -1.27932 D33 -1.27876 -0.00019 0.00000 -0.03380 -0.03339 -1.31214 D34 0.62056 0.00023 0.00000 -0.03259 -0.03182 0.58874 D35 2.69368 -0.00033 0.00000 -0.03863 -0.03825 2.65543 D36 0.67898 -0.00021 0.00000 -0.01989 -0.01930 0.65968 D37 2.57830 0.00021 0.00000 -0.01868 -0.01773 2.56057 D38 -1.63177 -0.00035 0.00000 -0.02472 -0.02416 -1.65593 D39 2.27659 0.00005 0.00000 -0.11941 -0.12091 2.15568 D40 -2.10728 0.00046 0.00000 -0.11821 -0.11934 -2.22662 D41 -0.03416 -0.00009 0.00000 -0.12425 -0.12577 -0.15993 D42 0.58932 0.00014 0.00000 0.03412 0.03367 0.62300 D43 -2.72407 0.00009 0.00000 0.03976 0.03962 -2.68446 D44 -2.94537 0.00007 0.00000 -0.00777 -0.00820 -2.95356 D45 0.02443 0.00002 0.00000 -0.00213 -0.00226 0.02217 D46 0.10825 -0.00031 0.00000 -0.04994 -0.05046 0.05779 D47 -1.79672 -0.00011 0.00000 -0.04730 -0.04802 -1.84474 D48 2.46078 -0.00008 0.00000 -0.04709 -0.04668 2.41410 D49 -1.59315 0.00027 0.00000 0.04262 0.04431 -1.54884 D50 2.03502 0.00009 0.00000 0.01951 0.02087 2.05589 D51 0.00237 0.00014 0.00000 -0.01716 -0.01735 -0.01498 D52 -2.65264 -0.00004 0.00000 -0.04026 -0.04080 -2.69344 D53 3.13430 -0.00012 0.00000 -0.01770 -0.01741 3.11690 D54 0.47929 -0.00030 0.00000 -0.04080 -0.04085 0.43844 D55 1.60131 0.00093 0.00000 0.00803 0.00743 1.60874 D56 0.00335 -0.00038 0.00000 0.01570 0.01562 0.01898 D57 -3.13061 -0.00018 0.00000 0.01611 0.01564 -3.11497 D58 -0.00680 0.00015 0.00000 0.01152 0.01180 0.00500 D59 -2.64816 0.00016 0.00000 0.03701 0.03680 -2.61136 D60 2.61332 0.00023 0.00000 0.03365 0.03422 2.64755 D61 -0.02804 0.00024 0.00000 0.05913 0.05922 0.03118 D62 1.54126 -0.00038 0.00000 0.04607 0.04511 1.58637 D63 0.00912 -0.00038 0.00000 -0.00228 -0.00258 0.00654 D64 -3.12749 0.00022 0.00000 -0.01100 -0.01142 -3.13891 D65 -2.06756 -0.00028 0.00000 0.02312 0.02268 -2.04488 D66 2.68348 -0.00029 0.00000 -0.02523 -0.02501 2.65847 D67 -0.45313 0.00032 0.00000 -0.03395 -0.03385 -0.48698 D68 -1.58364 -0.00098 0.00000 -0.04754 -0.04657 -1.63022 D69 -0.00760 0.00047 0.00000 -0.00850 -0.00830 -0.01590 D70 3.13004 -0.00001 0.00000 -0.00159 -0.00129 3.12876 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.212370 0.001800 NO RMS Displacement 0.041454 0.001200 NO Predicted change in Energy=-1.704765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527730 2.414055 0.826304 2 6 0 0.694999 3.080062 0.908809 3 6 0 1.765820 2.579637 1.817527 4 6 0 1.720205 1.072606 2.028430 5 6 0 0.688284 0.391213 1.203133 6 6 0 -0.533636 1.027771 0.977066 7 1 0 2.781119 2.902354 1.442785 8 1 0 0.772513 4.139936 0.615748 9 1 0 -1.432486 2.941828 0.491592 10 1 0 2.737475 0.620583 1.858863 11 1 0 1.457654 0.863126 3.104240 12 1 0 0.764985 -0.706942 1.153048 13 1 0 -1.442655 0.446567 0.766254 14 1 0 1.630399 3.091066 2.812119 15 6 0 2.846649 2.635699 -0.923278 16 6 0 1.420429 2.204959 -0.963452 17 6 0 1.406779 0.809426 -0.790451 18 6 0 2.822393 0.379546 -0.636540 19 8 0 3.663026 1.506285 -0.708658 20 1 0 0.682367 2.795368 -1.511358 21 1 0 0.662275 0.117221 -1.208640 22 8 0 3.378068 -0.693915 -0.465694 23 8 0 3.429051 3.702396 -1.039426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394790 0.000000 3 C 2.504059 1.490923 0.000000 4 C 2.880591 2.516839 1.522400 0.000000 5 C 2.390100 2.704918 2.515504 1.486700 0.000000 6 C 1.394470 2.392928 2.898647 2.487404 1.396209 7 H 3.401025 2.160696 1.129341 2.194652 3.277686 8 H 2.171089 1.102373 2.205780 3.507464 3.795397 9 H 1.099618 2.172411 3.481155 3.974333 3.392579 10 H 3.865784 3.335169 2.187171 1.126018 2.163742 11 H 3.396487 3.211911 2.167258 1.127024 2.104482 12 H 3.393891 3.795517 3.499257 2.201257 1.101969 13 H 2.170646 3.394876 3.993679 3.462470 2.175965 14 H 3.009871 2.120774 1.126549 2.167121 3.281101 15 C 3.807439 2.860698 2.946752 3.524871 3.770661 16 C 2.653728 2.190301 2.827282 3.213013 2.918870 17 C 2.988488 2.924022 3.172398 2.848437 2.159981 18 C 4.183595 3.769177 3.461097 2.966010 2.817615 19 O 4.554403 3.728559 3.336628 3.384417 3.707752 20 H 2.659774 2.436887 3.507404 4.071255 3.626080 21 H 3.291285 3.641853 4.054502 3.537033 2.427426 22 O 5.155967 4.830220 4.304484 3.477034 3.346255 23 O 4.560360 3.414375 3.491290 4.387219 4.848176 6 7 8 9 10 6 C 0.000000 7 H 3.836477 0.000000 8 H 3.394429 2.500020 0.000000 9 H 2.169615 4.319814 2.512547 0.000000 10 H 3.412263 2.319808 4.218088 4.964493 0.000000 11 H 2.918427 2.944562 4.171271 4.415862 1.802147 12 H 2.174078 4.144365 4.876574 4.310443 2.480164 13 H 1.099343 4.932429 4.309361 2.510353 4.324068 14 H 3.508226 1.798567 2.580725 3.845566 2.870122 15 C 4.197983 2.381943 2.988874 4.517362 3.436994 16 C 2.994955 2.850933 2.580273 3.286222 3.494327 17 C 2.633819 3.355071 3.670421 3.775209 2.970738 18 C 3.779795 3.269535 4.462149 5.093326 2.508455 19 O 4.547814 2.712098 4.128588 5.428225 2.869369 20 H 3.285623 3.625351 2.518049 2.916482 4.506834 21 H 2.652662 4.390504 4.418460 3.906049 3.737567 22 O 4.510785 4.114826 5.596834 6.105444 2.746239 23 O 5.188713 2.687239 3.160418 5.153350 4.286716 11 12 13 14 15 11 H 0.000000 12 H 2.598472 0.000000 13 H 3.748532 2.520687 0.000000 14 H 2.253640 4.233949 4.541211 0.000000 15 C 4.614350 4.451708 5.103425 3.954720 0.000000 16 C 4.283459 3.659008 3.779031 3.883840 1.490387 17 C 3.895394 2.547246 3.267150 4.270176 2.329408 18 C 4.011209 2.935303 4.490318 4.546036 2.274431 19 O 4.451462 4.094260 5.419072 4.363367 1.410004 20 H 5.063435 4.401370 3.901295 4.436063 2.248432 21 H 4.448589 2.503470 2.905065 5.093871 3.345991 22 O 4.342441 3.073873 5.104680 5.303252 3.402664 23 O 5.396094 5.598790 6.131429 4.294563 1.220870 16 17 18 19 20 16 C 0.000000 17 C 1.406281 0.000000 18 C 2.324760 1.487431 0.000000 19 O 2.362690 2.362827 1.407624 0.000000 20 H 1.092483 2.233482 3.343832 3.345203 0.000000 21 H 2.234629 1.099235 2.249939 3.344247 2.695276 22 O 3.533211 2.500296 1.220770 2.231841 4.531590 23 O 2.506522 3.538481 3.401718 2.233172 2.930818 21 22 23 21 H 0.000000 22 O 2.930092 0.000000 23 O 4.531795 4.433883 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 -2.304669 0.736149 -0.658578 2 6 0 -1.363997 1.374081 0.149888 3 6 0 -0.939439 0.760019 1.440442 4 6 0 -1.011945 -0.760646 1.435765 5 6 0 -1.386148 -1.330516 0.114593 6 6 0 -2.317594 -0.658113 -0.678932 7 1 0 0.096432 1.112020 1.720582 8 1 0 -1.195892 2.459689 0.058118 9 1 0 -2.905871 1.309354 -1.379100 10 1 0 -0.045023 -1.201832 1.807698 11 1 0 -1.808399 -1.089588 2.162153 12 1 0 -1.235691 -2.416407 0.002613 13 1 0 -2.930552 -1.200652 -1.412750 14 1 0 -1.623983 1.155029 2.243237 15 6 0 1.459480 1.118892 -0.232802 16 6 0 0.313009 0.712116 -1.093843 17 6 0 0.281949 -0.693804 -1.100958 18 6 0 1.403582 -1.154842 -0.239662 19 8 0 2.084835 -0.037061 0.277897 20 1 0 -0.035694 1.370167 -1.893152 21 1 0 -0.074187 -1.324612 -1.927738 22 8 0 1.832061 -2.247170 0.097243 23 8 0 1.952291 2.185082 0.100218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221475 0.8755057 0.6730234 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 470.1906988895 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.010389 -0.000494 0.015117 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500046017564E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964638 0.003497204 -0.000143382 2 6 0.000843522 -0.000164110 -0.000658612 3 6 0.000512964 0.001458208 -0.000362742 4 6 0.002897737 0.001498535 0.001272379 5 6 -0.002303231 -0.002025398 -0.000923522 6 6 0.001150338 -0.002715281 -0.000176066 7 1 -0.003097748 -0.001985655 0.000905841 8 1 0.000043101 -0.000234107 -0.000123739 9 1 0.000022147 0.000094261 0.000176098 10 1 -0.001884643 0.001010092 -0.001490739 11 1 0.000873191 -0.000023720 0.000501829 12 1 -0.000234292 -0.000432979 -0.000321600 13 1 0.000153617 -0.000103859 -0.000264596 14 1 -0.000166220 0.000054054 -0.000145343 15 6 -0.000829774 0.001349579 -0.000250334 16 6 0.000653519 0.004100539 -0.000131746 17 6 -0.002854828 -0.004569065 -0.002435959 18 6 0.001348352 -0.003312816 0.002007589 19 8 -0.000864240 0.000947080 -0.000309771 20 1 -0.000048851 0.000023523 0.000482973 21 1 0.002478613 0.002472065 0.002309441 22 8 0.000141855 -0.000341069 -0.000170877 23 8 -0.000799768 -0.000597080 0.000252877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004569065 RMS 0.001552186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004114041 RMS 0.000916466 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 45 46 47 49 50 51 52 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07283 0.00162 0.00389 0.00855 0.00956 Eigenvalues --- 0.01317 0.01364 0.02042 0.02271 0.02434 Eigenvalues --- 0.02735 0.02926 0.03202 0.03542 0.03855 Eigenvalues --- 0.04037 0.04933 0.05871 0.06250 0.07109 Eigenvalues --- 0.07607 0.08155 0.08636 0.08917 0.09709 Eigenvalues --- 0.09821 0.10157 0.10987 0.11311 0.11544 Eigenvalues --- 0.12467 0.13372 0.16860 0.17884 0.18901 Eigenvalues --- 0.19537 0.20424 0.22152 0.24908 0.27374 Eigenvalues --- 0.29615 0.31178 0.32143 0.34059 0.34592 Eigenvalues --- 0.35501 0.35972 0.36648 0.36913 0.37592 Eigenvalues --- 0.38025 0.44138 0.44794 0.47108 0.51577 Eigenvalues --- 0.52900 0.57032 0.63733 0.76402 0.83882 Eigenvalues --- 1.18324 1.21296 2.25112 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D52 D59 1 0.26598 -0.24445 -0.23842 -0.21315 -0.18746 D65 A25 D11 D9 D31 1 0.18141 0.18055 -0.17701 -0.17538 0.17129 RFO step: Lambda0=1.689813098D-07 Lambda=-6.91626697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02119773 RMS(Int)= 0.00092095 Iteration 2 RMS(Cart)= 0.00130789 RMS(Int)= 0.00033153 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00033153 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63577 -0.00165 0.00000 -0.00093 -0.00091 2.63486 R2 2.63517 0.00335 0.00000 0.00428 0.00434 2.63951 R3 2.07798 -0.00003 0.00000 -0.00021 -0.00021 2.07777 R4 2.81744 -0.00154 0.00000 -0.00256 -0.00257 2.81486 R5 2.08318 -0.00019 0.00000 -0.00031 -0.00031 2.08288 R6 2.87692 -0.00004 0.00000 -0.00072 -0.00051 2.87641 R7 2.13415 -0.00385 0.00000 -0.01010 -0.00985 2.12430 R8 2.12887 -0.00008 0.00000 -0.00030 -0.00030 2.12856 R9 2.80945 0.00255 0.00000 0.00609 0.00605 2.81550 R10 2.12787 -0.00193 0.00000 -0.00673 -0.00636 2.12151 R11 2.12977 0.00028 0.00000 -0.00109 -0.00109 2.12868 R12 2.63845 -0.00102 0.00000 -0.00312 -0.00308 2.63537 R13 2.08242 0.00043 0.00000 0.00049 0.00049 2.08291 R14 2.07746 -0.00002 0.00000 0.00020 0.00020 2.07766 R15 4.50122 -0.00072 0.00000 0.08436 0.08401 4.58523 R16 4.74029 -0.00125 0.00000 -0.11349 -0.11335 4.62694 R17 2.81642 -0.00126 0.00000 -0.00428 -0.00440 2.81202 R18 2.66452 0.00106 0.00000 0.00000 0.00000 2.66452 R19 2.30711 -0.00093 0.00000 -0.00046 -0.00046 2.30665 R20 2.65749 0.00321 0.00000 0.00752 0.00736 2.66484 R21 2.06449 -0.00020 0.00000 0.00030 0.00030 2.06479 R22 2.81084 0.00111 0.00000 0.00233 0.00237 2.81320 R23 2.07725 -0.00411 0.00000 -0.01314 -0.01314 2.06411 R24 2.66002 0.00080 0.00000 0.00322 0.00303 2.66306 R25 2.30692 0.00034 0.00000 -0.00055 -0.00055 2.30637 A1 2.06237 0.00049 0.00000 -0.00028 -0.00031 2.06205 A2 2.10612 -0.00031 0.00000 0.00113 0.00114 2.10726 A3 2.10199 -0.00016 0.00000 -0.00101 -0.00097 2.10102 A4 2.10065 -0.00048 0.00000 -0.00936 -0.00956 2.09110 A5 2.10018 0.00026 0.00000 0.00208 0.00209 2.10227 A6 2.01999 0.00023 0.00000 0.00213 0.00220 2.02219 A7 1.97706 0.00112 0.00000 0.00482 0.00427 1.98133 A8 1.92574 -0.00139 0.00000 0.00129 0.00169 1.92743 A9 1.87485 0.00043 0.00000 -0.00105 -0.00090 1.87395 A10 1.93454 -0.00002 0.00000 -0.01377 -0.01356 1.92098 A11 1.90021 -0.00044 0.00000 0.00358 0.00375 1.90396 A12 1.84554 0.00028 0.00000 0.00572 0.00532 1.85086 A13 1.97969 0.00007 0.00000 0.00153 0.00111 1.98079 A14 1.92778 0.00031 0.00000 -0.00506 -0.00533 1.92245 A15 1.89992 -0.00112 0.00000 0.00341 0.00258 1.90250 A16 1.93851 -0.00081 0.00000 -0.01243 -0.01184 1.92667 A17 1.85773 0.00190 0.00000 0.01151 0.01273 1.87045 A18 1.85417 -0.00033 0.00000 0.00213 0.00171 1.85588 A19 2.08103 -0.00113 0.00000 0.00600 0.00565 2.08668 A20 2.01934 0.00100 0.00000 0.00300 0.00309 2.02243 A21 2.10354 0.00033 0.00000 0.00004 0.00002 2.10356 A22 2.05674 0.00007 0.00000 0.00394 0.00391 2.06065 A23 2.10406 0.00012 0.00000 -0.00243 -0.00240 2.10166 A24 2.11025 -0.00019 0.00000 -0.00211 -0.00210 2.10815 A25 1.89901 -0.00129 0.00000 -0.02904 -0.02795 1.87106 A26 1.60361 -0.00078 0.00000 -0.00279 -0.00281 1.60080 A27 1.52518 -0.00003 0.00000 0.00646 0.00589 1.53107 A28 1.58061 0.00035 0.00000 -0.00213 -0.00183 1.57878 A29 1.90357 0.00027 0.00000 -0.00034 -0.00019 1.90338 A30 2.35527 -0.00042 0.00000 -0.00020 -0.00026 2.35501 A31 2.02431 0.00015 0.00000 0.00054 0.00045 2.02476 A32 1.86793 -0.00042 0.00000 -0.00055 -0.00066 1.86727 A33 2.09882 0.00033 0.00000 0.00149 0.00146 2.10027 A34 2.20364 0.00017 0.00000 -0.00439 -0.00425 2.19939 A35 1.86533 0.00037 0.00000 0.00173 0.00177 1.86710 A36 2.19528 -0.00003 0.00000 0.00220 0.00215 2.19743 A37 2.09666 -0.00003 0.00000 0.00316 0.00314 2.09980 A38 1.61376 -0.00087 0.00000 -0.01078 -0.01092 1.60284 A39 1.56506 -0.00016 0.00000 -0.00656 -0.00660 1.55846 A40 1.53147 0.00075 0.00000 0.02000 0.02012 1.55159 A41 1.90893 -0.00120 0.00000 -0.00560 -0.00555 1.90338 A42 2.34875 0.00037 0.00000 0.00367 0.00349 2.35224 A43 2.02550 0.00083 0.00000 0.00195 0.00206 2.02756 A44 1.87884 0.00097 0.00000 0.00478 0.00464 1.88348 A45 2.69847 0.00003 0.00000 0.06596 0.06567 2.76413 A46 4.44267 0.00138 0.00000 -0.03490 -0.03663 4.40604 D1 -0.58291 -0.00003 0.00000 -0.01556 -0.01539 -0.59829 D2 2.94645 -0.00010 0.00000 -0.00066 -0.00054 2.94591 D3 2.72856 -0.00011 0.00000 -0.01441 -0.01433 2.71423 D4 -0.02527 -0.00019 0.00000 0.00049 0.00052 -0.02475 D5 0.00104 -0.00006 0.00000 0.00341 0.00343 0.00447 D6 -2.97531 -0.00002 0.00000 0.00765 0.00755 -2.96776 D7 2.97318 0.00001 0.00000 0.00247 0.00259 2.97577 D8 -0.00317 0.00005 0.00000 0.00671 0.00671 0.00354 D9 0.51336 0.00014 0.00000 0.04507 0.04502 0.55838 D10 2.69371 -0.00014 0.00000 0.03148 0.03160 2.72531 D11 -1.58574 -0.00029 0.00000 0.03835 0.03829 -1.54744 D12 -2.99897 0.00023 0.00000 0.03096 0.03095 -2.96802 D13 -0.81863 -0.00005 0.00000 0.01738 0.01754 -0.80109 D14 1.18512 -0.00020 0.00000 0.02424 0.02423 1.20935 D15 0.08043 -0.00028 0.00000 -0.05866 -0.05873 0.02170 D16 2.26966 -0.00106 0.00000 -0.07807 -0.07778 2.19188 D17 -1.98411 -0.00194 0.00000 -0.07635 -0.07722 -2.06132 D18 -2.09515 0.00074 0.00000 -0.05320 -0.05357 -2.14872 D19 0.09407 -0.00004 0.00000 -0.07262 -0.07262 0.02145 D20 2.12350 -0.00092 0.00000 -0.07090 -0.07206 2.05143 D21 2.16505 0.00067 0.00000 -0.05446 -0.05453 2.11052 D22 -1.92891 -0.00011 0.00000 -0.07387 -0.07358 -2.00249 D23 0.10051 -0.00099 0.00000 -0.07216 -0.07302 0.02749 D24 -0.73218 0.00063 0.00000 0.00079 0.00062 -0.73157 D25 1.47222 0.00103 0.00000 -0.00216 -0.00256 1.46966 D26 -2.75436 0.00066 0.00000 -0.00174 -0.00210 -2.75646 D27 -0.64111 0.00063 0.00000 0.05019 0.05022 -0.59089 D28 2.91509 0.00004 0.00000 0.02781 0.02782 2.94291 D29 -2.82458 0.00081 0.00000 0.06571 0.06580 -2.75878 D30 0.73162 0.00022 0.00000 0.04334 0.04340 0.77502 D31 1.44766 0.00055 0.00000 0.06299 0.06270 1.51036 D32 -1.27932 -0.00005 0.00000 0.04061 0.04030 -1.23902 D33 -1.31214 0.00020 0.00000 0.00389 0.00399 -1.30815 D34 0.58874 -0.00089 0.00000 -0.00063 -0.00051 0.58823 D35 2.65543 0.00001 0.00000 0.00311 0.00322 2.65866 D36 0.65968 0.00020 0.00000 -0.00303 -0.00275 0.65693 D37 2.56057 -0.00090 0.00000 -0.00754 -0.00725 2.55332 D38 -1.65593 0.00000 0.00000 -0.00381 -0.00351 -1.65944 D39 2.15568 -0.00021 0.00000 0.07578 0.07507 2.23074 D40 -2.22662 -0.00131 0.00000 0.07126 0.07056 -2.15606 D41 -0.15993 -0.00040 0.00000 0.07499 0.07430 -0.08563 D42 0.62300 -0.00063 0.00000 -0.02014 -0.02032 0.60268 D43 -2.68446 -0.00063 0.00000 -0.02442 -0.02448 -2.70894 D44 -2.95356 0.00013 0.00000 0.00414 0.00396 -2.94961 D45 0.02217 0.00013 0.00000 -0.00015 -0.00021 0.02196 D46 0.05779 0.00012 0.00000 -0.00145 -0.00144 0.05635 D47 -1.84474 -0.00019 0.00000 -0.00134 -0.00145 -1.84619 D48 2.41410 -0.00032 0.00000 -0.00190 -0.00192 2.41218 D49 -1.54884 0.00000 0.00000 -0.00344 -0.00293 -1.55177 D50 2.05589 -0.00018 0.00000 0.00444 0.00487 2.06076 D51 -0.01498 -0.00030 0.00000 0.00243 0.00233 -0.01265 D52 -2.69344 -0.00047 0.00000 0.01031 0.01013 -2.68331 D53 3.11690 0.00032 0.00000 0.00238 0.00248 3.11938 D54 0.43844 0.00015 0.00000 0.01027 0.01028 0.44872 D55 1.60874 -0.00052 0.00000 -0.00188 -0.00208 1.60666 D56 0.01898 0.00033 0.00000 -0.00117 -0.00115 0.01783 D57 -3.11497 -0.00015 0.00000 -0.00113 -0.00126 -3.11623 D58 0.00500 0.00016 0.00000 -0.00254 -0.00242 0.00259 D59 -2.61136 -0.00044 0.00000 -0.01704 -0.01705 -2.62841 D60 2.64755 0.00039 0.00000 -0.00892 -0.00874 2.63881 D61 0.03118 -0.00021 0.00000 -0.02342 -0.02337 0.00781 D62 1.58637 -0.00051 0.00000 -0.00914 -0.00927 1.57710 D63 0.00654 0.00002 0.00000 0.00187 0.00175 0.00828 D64 -3.13891 -0.00031 0.00000 0.00844 0.00836 -3.13055 D65 -2.04488 0.00004 0.00000 0.00406 0.00406 -2.04083 D66 2.65847 0.00057 0.00000 0.01507 0.01507 2.67355 D67 -0.48698 0.00024 0.00000 0.02164 0.02169 -0.46529 D68 -1.63022 0.00078 0.00000 0.01342 0.01357 -1.61665 D69 -0.01590 -0.00021 0.00000 -0.00037 -0.00031 -0.01621 D70 3.12876 0.00005 0.00000 -0.00558 -0.00555 3.12320 Item Value Threshold Converged? Maximum Force 0.004114 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.118813 0.001800 NO RMS Displacement 0.020983 0.001200 NO Predicted change in Energy=-3.802864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522161 2.423427 0.817405 2 6 0 0.703755 3.082641 0.899057 3 6 0 1.752645 2.582884 1.831185 4 6 0 1.727402 1.072812 2.020735 5 6 0 0.677293 0.390426 1.213626 6 6 0 -0.536023 1.035832 0.976632 7 1 0 2.771452 2.911524 1.488118 8 1 0 0.790447 4.139970 0.600044 9 1 0 -1.423398 2.953046 0.476532 10 1 0 2.737706 0.637921 1.795990 11 1 0 1.516982 0.842430 3.103108 12 1 0 0.745352 -0.708684 1.166326 13 1 0 -1.446926 0.459708 0.759540 14 1 0 1.583322 3.081982 2.826665 15 6 0 2.841307 2.634504 -0.921404 16 6 0 1.418383 2.200589 -0.957720 17 6 0 1.409833 0.801219 -0.783706 18 6 0 2.827922 0.372843 -0.636416 19 8 0 3.661267 1.506780 -0.711587 20 1 0 0.677449 2.783924 -1.509624 21 1 0 0.664046 0.110572 -1.183566 22 8 0 3.389939 -0.698477 -0.475231 23 8 0 3.419989 3.702974 -1.037288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394310 0.000000 3 C 2.495580 1.489561 0.000000 4 C 2.886641 2.519013 1.522131 0.000000 5 C 2.393486 2.710660 2.518856 1.489901 0.000000 6 C 1.396769 2.394263 2.891649 2.492912 1.394580 7 H 3.396466 2.156768 1.124130 2.180500 3.288888 8 H 2.171798 1.102211 2.205913 3.507664 3.801101 9 H 1.099509 2.172580 3.472658 3.980877 3.394589 10 H 3.843486 3.304255 2.180473 1.122655 2.155389 11 H 3.447042 3.246187 2.168526 1.126447 2.116490 12 H 3.396830 3.800962 3.505866 2.206392 1.102230 13 H 2.171343 3.394801 3.986672 3.470284 2.173316 14 H 2.983937 2.118800 1.126388 2.169572 3.266077 15 C 3.792219 2.843244 2.960506 3.512243 3.778518 16 C 2.639401 2.176311 2.834761 3.199777 2.922439 17 C 2.987928 2.921494 3.182688 2.835402 2.166726 18 C 4.188262 3.769983 3.482751 2.959992 2.836929 19 O 4.547430 3.718116 3.356565 3.375463 3.722471 20 H 2.642742 2.427276 3.515319 4.061249 3.625594 21 H 3.280284 3.629337 4.047974 3.510581 2.413508 22 O 5.169306 4.837470 4.332161 3.483008 3.375855 23 O 4.540668 3.392959 3.501824 4.374255 4.854067 6 7 8 9 10 6 C 0.000000 7 H 3.836565 0.000000 8 H 3.396618 2.494422 0.000000 9 H 2.171000 4.315299 2.514986 0.000000 10 H 3.398085 2.294601 4.181680 4.941210 0.000000 11 H 2.962117 2.909130 4.203208 4.472073 1.800152 12 H 2.172842 4.161074 4.881819 4.311329 2.485819 13 H 1.099451 4.933249 4.309943 2.509458 4.314757 14 H 3.478645 1.797893 2.589562 3.818391 2.892806 15 C 4.191021 2.426401 2.964332 4.499268 3.373619 16 C 2.986316 2.884155 2.565567 3.270932 3.430082 17 C 2.634425 3.386529 3.666833 3.774356 2.905984 18 C 3.789143 3.310852 4.457733 5.096059 2.448470 19 O 4.548529 2.757495 4.110435 5.418222 2.809951 20 H 3.272585 3.658906 2.510444 2.896028 4.447142 21 H 2.638698 4.407311 4.408320 3.897820 3.668230 22 O 4.530885 4.155644 5.596799 6.116183 2.714741 23 O 5.178760 2.724825 3.128308 5.129566 4.229364 11 12 13 14 15 11 H 0.000000 12 H 2.598556 0.000000 13 H 3.797834 2.517280 0.000000 14 H 2.257524 4.222330 4.509072 0.000000 15 C 4.600225 4.464141 5.093550 3.978793 0.000000 16 C 4.283065 3.664480 3.766915 3.889168 1.488057 17 C 3.888509 2.554206 3.264860 4.273963 2.330024 18 C 3.990378 2.959168 4.497840 4.569617 2.279585 19 O 4.426197 4.115507 5.417952 4.395264 1.410006 20 H 5.074595 4.400413 3.881244 4.439916 2.247357 21 H 4.431556 2.489936 2.890287 5.075066 3.343565 22 O 4.322832 3.112661 5.124580 5.334628 3.407173 23 O 5.380244 5.610020 6.118352 4.323090 1.220627 16 17 18 19 20 16 C 0.000000 17 C 1.410175 0.000000 18 C 2.330385 1.488682 0.000000 19 O 2.360610 2.360502 1.409230 0.000000 20 H 1.092640 2.234830 3.346691 3.342324 0.000000 21 H 2.233428 1.092282 2.247336 3.339984 2.693196 22 O 3.538985 2.503011 1.220480 2.234423 4.533728 23 O 2.503980 3.539098 3.406026 2.233285 2.930748 21 22 23 21 H 0.000000 22 O 2.930324 0.000000 23 O 4.530118 4.437295 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 -2.302851 0.723286 -0.662479 2 6 0 -1.365586 1.363795 0.147078 3 6 0 -0.966507 0.751405 1.444963 4 6 0 -0.994549 -0.770419 1.432727 5 6 0 -1.387331 -1.346601 0.116087 6 6 0 -2.312660 -0.673326 -0.680983 7 1 0 0.050824 1.115902 1.754554 8 1 0 -1.197495 2.449278 0.055746 9 1 0 -2.903374 1.293206 -1.386000 10 1 0 -0.000114 -1.178132 1.757107 11 1 0 -1.746634 -1.129562 2.190532 12 1 0 -1.234378 -2.432097 0.001128 13 1 0 -2.918149 -1.215963 -1.421064 14 1 0 -1.683456 1.126760 2.228444 15 6 0 1.442655 1.132630 -0.232893 16 6 0 0.301668 0.710903 -1.089985 17 6 0 0.288975 -0.699207 -1.094524 18 6 0 1.420457 -1.146843 -0.236885 19 8 0 2.085093 -0.014845 0.275724 20 1 0 -0.053150 1.359195 -1.894774 21 1 0 -0.071468 -1.333910 -1.907119 22 8 0 1.870388 -2.231607 0.095412 23 8 0 1.920990 2.205398 0.099215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206251 0.8756738 0.6722874 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 470.1705522096 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000022 0.000230 -0.005113 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503768574853E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307268 0.000198107 -0.000232887 2 6 0.000250437 -0.000045709 -0.000193574 3 6 0.000215291 0.000121259 0.000282303 4 6 -0.000761412 0.000273904 0.000247862 5 6 0.000199160 -0.000043600 0.000183404 6 6 0.000199107 -0.000052873 -0.000017704 7 1 -0.000223263 -0.000085744 -0.000515451 8 1 0.000019454 -0.000020265 -0.000024094 9 1 -0.000009049 0.000009695 0.000015560 10 1 0.000513667 -0.000196576 -0.000631830 11 1 0.000161127 -0.000161092 0.000015897 12 1 -0.000066001 -0.000012427 0.000101512 13 1 -0.000018692 0.000014992 0.000057872 14 1 -0.000211603 -0.000005735 -0.000046522 15 6 0.000252532 0.000142633 0.000092117 16 6 -0.000046546 -0.000142043 0.000197045 17 6 0.000113988 0.000312891 -0.000477702 18 6 -0.000280072 0.000145205 0.000651212 19 8 -0.000140003 -0.000051545 0.000076883 20 1 -0.000004731 -0.000022884 0.000184849 21 1 -0.000202662 -0.000239214 -0.000269355 22 8 0.000097471 0.000036084 0.000009460 23 8 -0.000365468 -0.000175066 0.000293140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761412 RMS 0.000238369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608824 RMS 0.000160218 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 36 38 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07045 0.00153 0.00484 0.00832 0.00969 Eigenvalues --- 0.01300 0.01368 0.02016 0.02279 0.02398 Eigenvalues --- 0.02756 0.02937 0.03208 0.03447 0.03870 Eigenvalues --- 0.04020 0.04931 0.05662 0.06169 0.07094 Eigenvalues --- 0.07581 0.08152 0.08367 0.08901 0.09629 Eigenvalues --- 0.09753 0.10145 0.10983 0.11302 0.11543 Eigenvalues --- 0.12521 0.13199 0.16684 0.17905 0.18907 Eigenvalues --- 0.19587 0.20436 0.22098 0.25120 0.27610 Eigenvalues --- 0.29537 0.31298 0.32170 0.34061 0.34598 Eigenvalues --- 0.35500 0.35997 0.36650 0.36930 0.37611 Eigenvalues --- 0.38038 0.44158 0.44912 0.47098 0.51305 Eigenvalues --- 0.53002 0.57102 0.63833 0.76374 0.83857 Eigenvalues --- 1.18323 1.21261 2.27151 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D52 D65 1 0.27073 -0.25030 -0.23982 -0.22467 0.18523 D59 A25 D11 D9 D66 1 -0.18456 0.18338 -0.18122 -0.17368 0.17105 RFO step: Lambda0=4.036846245D-08 Lambda=-3.62392866D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908573 RMS(Int)= 0.00008053 Iteration 2 RMS(Cart)= 0.00009429 RMS(Int)= 0.00002616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63486 -0.00025 0.00000 -0.00001 -0.00001 2.63485 R2 2.63951 0.00017 0.00000 0.00018 0.00019 2.63970 R3 2.07777 0.00001 0.00000 0.00000 0.00000 2.07777 R4 2.81486 -0.00022 0.00000 -0.00016 -0.00016 2.81470 R5 2.08288 -0.00001 0.00000 -0.00002 -0.00002 2.08285 R6 2.87641 0.00003 0.00000 -0.00002 0.00001 2.87643 R7 2.12430 -0.00043 0.00000 0.00045 0.00048 2.12478 R8 2.12856 -0.00001 0.00000 -0.00013 -0.00013 2.12843 R9 2.81550 -0.00035 0.00000 -0.00139 -0.00139 2.81411 R10 2.12151 0.00037 0.00000 0.00149 0.00151 2.12302 R11 2.12868 0.00002 0.00000 -0.00042 -0.00042 2.12826 R12 2.63537 -0.00011 0.00000 -0.00055 -0.00055 2.63483 R13 2.08291 0.00000 0.00000 -0.00012 -0.00012 2.08279 R14 2.07766 0.00000 0.00000 0.00004 0.00004 2.07771 R15 4.58523 -0.00061 0.00000 0.02371 0.02374 4.60897 R16 4.62694 -0.00019 0.00000 -0.03390 -0.03393 4.59301 R17 2.81202 0.00006 0.00000 -0.00019 -0.00019 2.81183 R18 2.66452 -0.00003 0.00000 -0.00068 -0.00071 2.66381 R19 2.30665 -0.00035 0.00000 -0.00008 -0.00008 2.30657 R20 2.66484 -0.00023 0.00000 -0.00162 -0.00162 2.66322 R21 2.06479 -0.00010 0.00000 -0.00019 -0.00019 2.06460 R22 2.81320 0.00007 0.00000 -0.00064 -0.00065 2.81256 R23 2.06411 0.00039 0.00000 0.00209 0.00209 2.06620 R24 2.66306 -0.00010 0.00000 0.00052 0.00048 2.66354 R25 2.30637 0.00001 0.00000 0.00003 0.00003 2.30641 A1 2.06205 0.00006 0.00000 -0.00030 -0.00031 2.06174 A2 2.10726 -0.00003 0.00000 0.00049 0.00049 2.10775 A3 2.10102 -0.00002 0.00000 0.00005 0.00005 2.10107 A4 2.09110 -0.00012 0.00000 -0.00219 -0.00221 2.08888 A5 2.10227 0.00004 0.00000 0.00077 0.00077 2.10304 A6 2.02219 0.00008 0.00000 0.00048 0.00050 2.02269 A7 1.98133 0.00008 0.00000 -0.00091 -0.00097 1.98036 A8 1.92743 -0.00040 0.00000 -0.00063 -0.00065 1.92678 A9 1.87395 0.00012 0.00000 -0.00166 -0.00164 1.87232 A10 1.92098 0.00020 0.00000 0.00053 0.00062 1.92160 A11 1.90396 -0.00007 0.00000 0.00038 0.00036 1.90433 A12 1.85086 0.00006 0.00000 0.00250 0.00247 1.85333 A13 1.98079 0.00006 0.00000 0.00170 0.00164 1.98244 A14 1.92245 -0.00004 0.00000 -0.00232 -0.00229 1.92016 A15 1.90250 -0.00008 0.00000 0.00211 0.00209 1.90459 A16 1.92667 -0.00017 0.00000 -0.00336 -0.00332 1.92335 A17 1.87045 0.00019 0.00000 0.00073 0.00079 1.87124 A18 1.85588 0.00005 0.00000 0.00131 0.00127 1.85715 A19 2.08668 -0.00008 0.00000 0.00122 0.00119 2.08787 A20 2.02243 0.00001 0.00000 0.00009 0.00011 2.02254 A21 2.10356 0.00008 0.00000 -0.00069 -0.00068 2.10288 A22 2.06065 0.00001 0.00000 0.00070 0.00069 2.06134 A23 2.10166 -0.00002 0.00000 -0.00055 -0.00055 2.10112 A24 2.10815 0.00000 0.00000 -0.00007 -0.00007 2.10808 A25 1.87106 -0.00025 0.00000 -0.01189 -0.01187 1.85919 A26 1.60080 0.00029 0.00000 0.00217 0.00216 1.60295 A27 1.53107 -0.00007 0.00000 0.01078 0.01074 1.54181 A28 1.57878 -0.00033 0.00000 -0.01109 -0.01107 1.56771 A29 1.90338 0.00000 0.00000 0.00005 0.00005 1.90343 A30 2.35501 -0.00015 0.00000 -0.00201 -0.00202 2.35299 A31 2.02476 0.00015 0.00000 0.00197 0.00198 2.02674 A32 1.86727 -0.00001 0.00000 0.00033 0.00032 1.86759 A33 2.10027 0.00000 0.00000 0.00114 0.00115 2.10142 A34 2.19939 -0.00001 0.00000 -0.00074 -0.00073 2.19866 A35 1.86710 0.00003 0.00000 0.00002 0.00001 1.86710 A36 2.19743 0.00003 0.00000 0.00034 0.00035 2.19778 A37 2.09980 0.00000 0.00000 0.00110 0.00110 2.10090 A38 1.60284 0.00039 0.00000 -0.00167 -0.00169 1.60115 A39 1.55846 -0.00014 0.00000 -0.01308 -0.01314 1.54532 A40 1.55159 -0.00011 0.00000 0.01062 0.01067 1.56226 A41 1.90338 0.00000 0.00000 0.00010 0.00010 1.90348 A42 2.35224 0.00000 0.00000 0.00093 0.00092 2.35316 A43 2.02756 0.00000 0.00000 -0.00103 -0.00102 2.02655 A44 1.88348 -0.00002 0.00000 -0.00052 -0.00051 1.88297 A45 2.76413 -0.00027 0.00000 0.02773 0.02767 2.79181 A46 4.40604 0.00023 0.00000 -0.00731 -0.00741 4.39862 D1 -0.59829 0.00011 0.00000 -0.00218 -0.00216 -0.60045 D2 2.94591 0.00010 0.00000 0.00039 0.00041 2.94632 D3 2.71423 0.00000 0.00000 -0.00372 -0.00372 2.71051 D4 -0.02475 -0.00001 0.00000 -0.00115 -0.00115 -0.02590 D5 0.00447 -0.00011 0.00000 -0.00453 -0.00453 -0.00007 D6 -2.96776 -0.00009 0.00000 -0.00506 -0.00507 -2.97283 D7 2.97577 0.00000 0.00000 -0.00295 -0.00294 2.97283 D8 0.00354 0.00002 0.00000 -0.00348 -0.00348 0.00006 D9 0.55838 0.00005 0.00000 0.01541 0.01538 0.57376 D10 2.72531 0.00007 0.00000 0.01494 0.01497 2.74028 D11 -1.54744 0.00000 0.00000 0.01665 0.01665 -1.53079 D12 -2.96802 0.00006 0.00000 0.01305 0.01302 -2.95499 D13 -0.80109 0.00008 0.00000 0.01258 0.01262 -0.78847 D14 1.20935 0.00000 0.00000 0.01429 0.01430 1.22364 D15 0.02170 -0.00015 0.00000 -0.02040 -0.02040 0.00131 D16 2.19188 -0.00036 0.00000 -0.02537 -0.02534 2.16654 D17 -2.06132 -0.00037 0.00000 -0.02388 -0.02390 -2.08522 D18 -2.14872 0.00016 0.00000 -0.01931 -0.01930 -2.16802 D19 0.02145 -0.00005 0.00000 -0.02428 -0.02425 -0.00279 D20 2.05143 -0.00007 0.00000 -0.02279 -0.02280 2.02863 D21 2.11052 0.00001 0.00000 -0.02284 -0.02285 2.08768 D22 -2.00249 -0.00020 0.00000 -0.02781 -0.02779 -2.03028 D23 0.02749 -0.00021 0.00000 -0.02631 -0.02635 0.00115 D24 -0.73157 0.00016 0.00000 -0.01089 -0.01086 -0.74243 D25 1.46966 0.00013 0.00000 -0.01213 -0.01214 1.45752 D26 -2.75646 0.00019 0.00000 -0.01000 -0.00998 -2.76644 D27 -0.59089 0.00013 0.00000 0.01520 0.01522 -0.57568 D28 2.94291 0.00006 0.00000 0.01372 0.01373 2.95665 D29 -2.75878 0.00027 0.00000 0.01961 0.01960 -2.73918 D30 0.77502 0.00020 0.00000 0.01813 0.01812 0.79315 D31 1.51036 0.00019 0.00000 0.01939 0.01938 1.52974 D32 -1.23902 0.00012 0.00000 0.01791 0.01790 -1.22112 D33 -1.30815 -0.00012 0.00000 0.00527 0.00530 -1.30286 D34 0.58823 -0.00008 0.00000 0.00804 0.00809 0.59632 D35 2.65866 -0.00012 0.00000 0.00573 0.00575 2.66441 D36 0.65693 0.00000 0.00000 0.00305 0.00306 0.66000 D37 2.55332 0.00005 0.00000 0.00582 0.00586 2.55918 D38 -1.65944 0.00000 0.00000 0.00351 0.00351 -1.65593 D39 2.23074 -0.00012 0.00000 0.01310 0.01307 2.24381 D40 -2.15606 -0.00008 0.00000 0.01587 0.01586 -2.14020 D41 -0.08563 -0.00012 0.00000 0.01356 0.01352 -0.07211 D42 0.60268 0.00001 0.00000 -0.00199 -0.00200 0.60067 D43 -2.70894 -0.00001 0.00000 -0.00151 -0.00151 -2.71045 D44 -2.94961 0.00007 0.00000 -0.00024 -0.00025 -2.94986 D45 0.02196 0.00005 0.00000 0.00025 0.00024 0.02221 D46 0.05635 -0.00004 0.00000 0.01309 0.01307 0.06943 D47 -1.84619 -0.00003 0.00000 0.01291 0.01285 -1.83334 D48 2.41218 -0.00019 0.00000 0.01060 0.01061 2.42280 D49 -1.55177 -0.00014 0.00000 -0.01029 -0.01024 -1.56201 D50 2.06076 -0.00009 0.00000 -0.01140 -0.01137 2.04939 D51 -0.01265 -0.00012 0.00000 0.00186 0.00187 -0.01079 D52 -2.68331 -0.00007 0.00000 0.00075 0.00074 -2.68257 D53 3.11938 0.00003 0.00000 0.00337 0.00338 3.12276 D54 0.44872 0.00008 0.00000 0.00226 0.00225 0.45097 D55 1.60666 0.00026 0.00000 0.00658 0.00655 1.61321 D56 0.01783 -0.00003 0.00000 0.00057 0.00057 0.01840 D57 -3.11623 -0.00015 0.00000 -0.00059 -0.00061 -3.11684 D58 0.00259 0.00021 0.00000 -0.00340 -0.00341 -0.00082 D59 -2.62841 0.00009 0.00000 -0.00659 -0.00660 -2.63502 D60 2.63881 0.00016 0.00000 -0.00152 -0.00151 2.63729 D61 0.00781 0.00004 0.00000 -0.00471 -0.00471 0.00310 D62 1.57710 -0.00025 0.00000 -0.01053 -0.01060 1.56650 D63 0.00828 -0.00023 0.00000 0.00389 0.00389 0.01217 D64 -3.13055 -0.00001 0.00000 0.00282 0.00280 -3.12775 D65 -2.04083 -0.00013 0.00000 -0.00780 -0.00785 -2.04868 D66 2.67355 -0.00011 0.00000 0.00661 0.00664 2.68018 D67 -0.46529 0.00011 0.00000 0.00555 0.00555 -0.45974 D68 -1.61665 -0.00020 0.00000 0.00357 0.00362 -1.61302 D69 -0.01621 0.00016 0.00000 -0.00271 -0.00270 -0.01891 D70 3.12320 -0.00002 0.00000 -0.00186 -0.00184 3.12136 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.045104 0.001800 NO RMS Displacement 0.009086 0.001200 NO Predicted change in Energy=-1.836804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521431 2.424152 0.813721 2 6 0 0.703905 3.084349 0.896049 3 6 0 1.747470 2.588087 1.835852 4 6 0 1.732024 1.076669 2.015535 5 6 0 0.678705 0.392286 1.215691 6 6 0 -0.534548 1.037089 0.978439 7 1 0 2.766832 2.927377 1.504159 8 1 0 0.791573 4.140626 0.593669 9 1 0 -1.422634 2.951868 0.469812 10 1 0 2.742448 0.650120 1.772122 11 1 0 1.537496 0.835787 3.098363 12 1 0 0.745496 -0.707009 1.172558 13 1 0 -1.446124 0.460380 0.765646 14 1 0 1.561593 3.079761 2.831995 15 6 0 2.843999 2.629071 -0.915260 16 6 0 1.420371 2.198191 -0.955768 17 6 0 1.408119 0.799298 -0.785113 18 6 0 2.824840 0.366723 -0.640406 19 8 0 3.661185 1.499205 -0.708702 20 1 0 0.680852 2.784010 -1.506740 21 1 0 0.657872 0.110975 -1.183652 22 8 0 3.385201 -0.706297 -0.484730 23 8 0 3.422740 3.698130 -1.024816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394305 0.000000 3 C 2.493900 1.489475 0.000000 4 C 2.887582 2.518146 1.522139 0.000000 5 C 2.393823 2.711091 2.519603 1.489165 0.000000 6 C 1.396870 2.394123 2.889352 2.492887 1.394290 7 H 3.397442 2.156410 1.124383 2.181158 3.296995 8 H 2.172254 1.102198 2.206159 3.506277 3.801277 9 H 1.099511 2.172877 3.471017 3.982147 3.394617 10 H 3.836486 3.293726 2.179394 1.123454 2.152935 11 H 3.461454 3.255931 2.169925 1.126224 2.116286 12 H 3.396768 3.801655 3.507359 2.205755 1.102166 13 H 2.171121 3.394825 3.983907 3.470253 2.173034 14 H 2.973591 2.117437 1.126319 2.169799 3.257983 15 C 3.789128 2.840444 2.961870 3.497999 3.772620 16 C 2.636806 2.174356 2.837631 3.191171 2.920034 17 C 2.986568 2.922958 3.191298 2.832927 2.168161 18 C 4.188679 3.774195 3.496718 2.958427 2.837543 19 O 4.546161 3.719330 3.364926 3.364768 3.718030 20 H 2.638091 2.421596 3.514112 4.052949 3.623808 21 H 3.275827 3.628805 4.054715 3.510152 2.415868 22 O 5.171795 4.844058 4.349740 3.487591 3.379858 23 O 4.534283 3.385042 3.496019 4.355951 4.845431 6 7 8 9 10 6 C 0.000000 7 H 3.840401 0.000000 8 H 3.396849 2.490505 0.000000 9 H 2.171123 4.315332 2.516187 0.000000 10 H 3.393874 2.293098 4.168728 4.933757 0.000000 11 H 2.971189 2.903015 4.213294 4.488813 1.801471 12 H 2.172112 4.171872 4.882294 4.310686 2.487789 13 H 1.099474 4.937658 4.310576 2.509100 4.311975 14 H 3.464388 1.799713 2.593929 3.808133 2.901879 15 C 4.187491 2.438961 2.962114 4.497419 3.338949 16 C 2.985133 2.897569 2.563044 3.268484 3.403791 17 C 2.634505 3.408165 3.666830 3.771148 2.888276 18 C 3.788870 3.340580 4.460881 5.094761 2.430514 19 O 4.545787 2.781420 4.111928 5.417042 2.778401 20 H 3.271856 3.665703 2.502876 2.891295 4.422059 21 H 2.637080 4.427659 4.406227 3.890131 3.656876 22 O 4.532626 4.188275 5.602010 6.116257 2.710421 23 O 5.172455 2.723966 3.120631 5.125277 4.192377 11 12 13 14 15 11 H 0.000000 12 H 2.591565 0.000000 13 H 3.805848 2.516261 0.000000 14 H 2.259856 4.214187 4.491916 0.000000 15 C 4.586064 4.460059 5.092526 3.986177 0.000000 16 C 4.278531 3.664070 3.768294 3.891562 1.487957 17 C 3.885802 2.557441 3.265949 4.278731 2.329540 18 C 3.981918 2.960306 4.497431 4.584096 2.279063 19 O 4.409526 4.111905 5.416407 4.409419 1.409630 20 H 5.073104 4.401139 3.884201 4.437093 2.247902 21 H 4.431111 2.495696 2.889402 5.075020 3.345444 22 O 4.316318 3.116833 5.125064 5.353545 3.406308 23 O 5.361693 5.603689 6.115113 4.326805 1.220586 16 17 18 19 20 16 C 0.000000 17 C 1.409317 0.000000 18 C 2.329433 1.488341 0.000000 19 O 2.360269 2.360512 1.409487 0.000000 20 H 1.092540 2.233550 3.345219 3.342152 0.000000 21 H 2.233787 1.093386 2.248616 3.342552 2.692587 22 O 3.538147 2.503178 1.220497 2.233959 4.532136 23 O 2.502811 3.538273 3.406395 2.234291 2.930156 21 22 23 21 H 0.000000 22 O 2.931681 0.000000 23 O 4.531821 4.437576 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 -2.306468 0.701576 -0.669675 2 6 0 -1.375686 1.356436 0.135861 3 6 0 -0.980060 0.758602 1.441467 4 6 0 -0.981164 -0.763528 1.436308 5 6 0 -1.375505 -1.354642 0.127610 6 6 0 -2.306499 -0.695288 -0.673980 7 1 0 0.027570 1.143195 1.759285 8 1 0 -1.214353 2.442089 0.035013 9 1 0 -2.910177 1.259943 -1.399529 10 1 0 0.026484 -1.149877 1.748605 11 1 0 -1.716236 -1.134584 2.204661 12 1 0 -1.216411 -2.440189 0.022511 13 1 0 -2.910152 -1.249145 -1.407253 14 1 0 -1.713843 1.125254 2.213298 15 6 0 1.432089 1.139117 -0.234665 16 6 0 0.296232 0.705336 -1.092382 17 6 0 0.294548 -0.703979 -1.092426 18 6 0 1.430531 -1.139945 -0.235318 19 8 0 2.084171 -0.001096 0.276960 20 1 0 -0.063800 1.347566 -1.899576 21 1 0 -0.065023 -1.345020 -1.901913 22 8 0 1.891678 -2.219571 0.098396 23 8 0 1.897630 2.218000 0.095657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205799 0.8763544 0.6726640 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 470.2305203908 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002596 0.000020 -0.003928 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503935463634E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.000191988 0.000196773 -0.000093658 2 6 -0.000035095 0.000050980 -0.000011111 3 6 0.000198756 0.000031679 0.000059467 4 6 0.000319274 0.000156788 0.000179426 5 6 -0.000355021 -0.000079734 0.000100288 6 6 -0.000110662 -0.000032117 -0.000036876 7 1 -0.000379213 -0.000220883 -0.000399754 8 1 -0.000010536 -0.000007887 0.000005808 9 1 0.000016072 -0.000005456 -0.000017608 10 1 0.000316950 -0.000118879 -0.000079632 11 1 0.000204314 -0.000001681 0.000054856 12 1 0.000010198 -0.000070579 0.000018959 13 1 -0.000004942 -0.000006191 0.000000347 14 1 -0.000011076 0.000016010 -0.000003384 15 6 0.000098717 0.000423499 0.000138106 16 6 -0.000240486 0.000443887 -0.000089801 17 6 -0.000498579 -0.000785061 -0.000727343 18 6 -0.000003705 -0.000155491 0.000747916 19 8 -0.000071395 0.000044230 -0.000043586 20 1 0.000023462 0.000086059 -0.000046080 21 1 0.000401513 0.000208929 0.000003727 22 8 -0.000003932 0.000012341 -0.000028133 23 8 -0.000056604 -0.000187218 0.000268066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785061 RMS 0.000233329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774680 RMS 0.000172809 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06632 0.00133 0.00571 0.00719 0.00949 Eigenvalues --- 0.01298 0.01404 0.02001 0.02219 0.02382 Eigenvalues --- 0.02769 0.02952 0.03235 0.03375 0.03873 Eigenvalues --- 0.04035 0.04937 0.05468 0.06146 0.07072 Eigenvalues --- 0.07534 0.08152 0.08304 0.08904 0.09604 Eigenvalues --- 0.09724 0.10146 0.10980 0.11302 0.11542 Eigenvalues --- 0.12542 0.13134 0.16492 0.17910 0.18892 Eigenvalues --- 0.19613 0.20466 0.22084 0.25193 0.27819 Eigenvalues --- 0.29427 0.31512 0.32204 0.34064 0.34611 Eigenvalues --- 0.35500 0.36007 0.36653 0.36955 0.37623 Eigenvalues --- 0.38106 0.44166 0.44949 0.47050 0.51029 Eigenvalues --- 0.53026 0.56907 0.63816 0.76289 0.83748 Eigenvalues --- 1.18323 1.21224 2.25864 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D52 A25 1 0.26913 -0.25157 -0.24727 -0.23261 0.19120 D59 D11 D65 D66 D9 1 -0.18577 -0.18510 0.18252 0.18175 -0.17211 RFO step: Lambda0=5.622823236D-08 Lambda=-1.71365557D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507926 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63485 -0.00014 0.00000 -0.00025 -0.00025 2.63461 R2 2.63970 0.00016 0.00000 0.00038 0.00038 2.64008 R3 2.07777 -0.00001 0.00000 -0.00009 -0.00009 2.07768 R4 2.81470 -0.00002 0.00000 -0.00011 -0.00011 2.81459 R5 2.08285 -0.00001 0.00000 0.00000 0.00000 2.08285 R6 2.87643 -0.00002 0.00000 -0.00059 -0.00059 2.87583 R7 2.12478 -0.00051 0.00000 -0.00116 -0.00116 2.12362 R8 2.12843 0.00001 0.00000 -0.00006 -0.00006 2.12838 R9 2.81411 0.00030 0.00000 0.00180 0.00180 2.81591 R10 2.12302 0.00010 0.00000 -0.00107 -0.00107 2.12195 R11 2.12826 0.00002 0.00000 0.00001 0.00001 2.12827 R12 2.63483 0.00011 0.00000 0.00007 0.00007 2.63489 R13 2.08279 0.00007 0.00000 0.00016 0.00016 2.08295 R14 2.07771 0.00001 0.00000 -0.00001 -0.00001 2.07770 R15 4.60897 -0.00030 0.00000 -0.00656 -0.00656 4.60241 R16 4.59301 0.00009 0.00000 -0.00611 -0.00610 4.58690 R17 2.81183 0.00021 0.00000 0.00039 0.00039 2.81222 R18 2.66381 0.00005 0.00000 0.00035 0.00034 2.66416 R19 2.30657 -0.00021 0.00000 0.00000 0.00000 2.30657 R20 2.66322 0.00061 0.00000 0.00151 0.00151 2.66474 R21 2.06460 0.00005 0.00000 0.00002 0.00002 2.06463 R22 2.81256 0.00020 0.00000 0.00053 0.00052 2.81308 R23 2.06620 -0.00041 0.00000 -0.00230 -0.00230 2.06390 R24 2.66354 0.00009 0.00000 0.00035 0.00035 2.66389 R25 2.30641 -0.00002 0.00000 -0.00008 -0.00008 2.30632 A1 2.06174 0.00006 0.00000 -0.00046 -0.00046 2.06128 A2 2.10775 -0.00003 0.00000 0.00034 0.00034 2.10809 A3 2.10107 -0.00002 0.00000 0.00010 0.00010 2.10118 A4 2.08888 -0.00001 0.00000 -0.00048 -0.00048 2.08840 A5 2.10304 -0.00002 0.00000 0.00022 0.00022 2.10327 A6 2.02269 0.00003 0.00000 -0.00005 -0.00005 2.02264 A7 1.98036 0.00014 0.00000 0.00088 0.00087 1.98123 A8 1.92678 -0.00009 0.00000 -0.00144 -0.00143 1.92535 A9 1.87232 -0.00001 0.00000 0.00021 0.00021 1.87253 A10 1.92160 -0.00005 0.00000 -0.00109 -0.00109 1.92051 A11 1.90433 -0.00002 0.00000 0.00022 0.00023 1.90455 A12 1.85333 0.00002 0.00000 0.00131 0.00131 1.85464 A13 1.98244 -0.00011 0.00000 -0.00128 -0.00128 1.98115 A14 1.92016 0.00007 0.00000 0.00025 0.00025 1.92041 A15 1.90459 0.00013 0.00000 0.00175 0.00176 1.90635 A16 1.92335 0.00005 0.00000 0.00217 0.00217 1.92552 A17 1.87124 -0.00015 0.00000 -0.00077 -0.00079 1.87045 A18 1.85715 0.00002 0.00000 -0.00222 -0.00222 1.85494 A19 2.08787 0.00001 0.00000 0.00115 0.00114 2.08902 A20 2.02254 -0.00002 0.00000 -0.00104 -0.00104 2.02150 A21 2.10288 0.00004 0.00000 -0.00030 -0.00030 2.10258 A22 2.06134 -0.00005 0.00000 -0.00007 -0.00008 2.06127 A23 2.10112 0.00003 0.00000 0.00021 0.00021 2.10133 A24 2.10808 0.00002 0.00000 -0.00016 -0.00016 2.10793 A25 1.85919 0.00042 0.00000 -0.00002 -0.00005 1.85914 A26 1.60295 0.00060 0.00000 0.00238 0.00237 1.60533 A27 1.54181 -0.00030 0.00000 0.00413 0.00413 1.54594 A28 1.56771 -0.00033 0.00000 -0.00723 -0.00723 1.56048 A29 1.90343 -0.00002 0.00000 0.00006 0.00006 1.90349 A30 2.35299 0.00006 0.00000 0.00102 0.00102 2.35401 A31 2.02674 -0.00004 0.00000 -0.00107 -0.00106 2.02568 A32 1.86759 -0.00010 0.00000 -0.00058 -0.00058 1.86701 A33 2.10142 -0.00009 0.00000 0.00058 0.00057 2.10200 A34 2.19866 0.00017 0.00000 0.00086 0.00086 2.19952 A35 1.86710 0.00000 0.00000 0.00050 0.00049 1.86760 A36 2.19778 0.00014 0.00000 0.00067 0.00067 2.19845 A37 2.10090 -0.00009 0.00000 0.00005 0.00005 2.10095 A38 1.60115 0.00077 0.00000 0.00285 0.00284 1.60399 A39 1.54532 -0.00034 0.00000 -0.01192 -0.01192 1.53340 A40 1.56226 -0.00023 0.00000 0.00773 0.00774 1.57000 A41 1.90348 -0.00009 0.00000 -0.00068 -0.00068 1.90280 A42 2.35316 -0.00002 0.00000 -0.00003 -0.00005 2.35311 A43 2.02655 0.00011 0.00000 0.00071 0.00072 2.02727 A44 1.88297 0.00022 0.00000 0.00063 0.00063 1.88359 A45 2.79181 -0.00022 0.00000 0.00802 0.00801 2.79982 A46 4.39862 -0.00031 0.00000 0.00201 0.00203 4.40065 D1 -0.60045 0.00006 0.00000 -0.00075 -0.00075 -0.60120 D2 2.94632 0.00006 0.00000 0.00013 0.00013 2.94645 D3 2.71051 0.00002 0.00000 -0.00059 -0.00059 2.70992 D4 -0.02590 0.00001 0.00000 0.00029 0.00029 -0.02561 D5 -0.00007 -0.00006 0.00000 -0.00141 -0.00141 -0.00147 D6 -2.97283 -0.00004 0.00000 -0.00128 -0.00128 -2.97411 D7 2.97283 -0.00001 0.00000 -0.00154 -0.00154 2.97128 D8 0.00006 0.00001 0.00000 -0.00142 -0.00142 -0.00136 D9 0.57376 0.00005 0.00000 0.00508 0.00509 0.57884 D10 2.74028 0.00002 0.00000 0.00319 0.00319 2.74346 D11 -1.53079 -0.00001 0.00000 0.00411 0.00411 -1.52668 D12 -2.95499 0.00004 0.00000 0.00431 0.00431 -2.95068 D13 -0.78847 0.00002 0.00000 0.00242 0.00241 -0.78606 D14 1.22364 -0.00001 0.00000 0.00334 0.00334 1.22698 D15 0.00131 -0.00012 0.00000 -0.00642 -0.00642 -0.00511 D16 2.16654 -0.00009 0.00000 -0.00431 -0.00431 2.16223 D17 -2.08522 0.00005 0.00000 -0.00583 -0.00582 -2.09105 D18 -2.16802 -0.00007 0.00000 -0.00434 -0.00433 -2.17236 D19 -0.00279 -0.00004 0.00000 -0.00222 -0.00223 -0.00502 D20 2.02863 0.00009 0.00000 -0.00375 -0.00374 2.02489 D21 2.08768 -0.00006 0.00000 -0.00543 -0.00543 2.08225 D22 -2.03028 -0.00003 0.00000 -0.00331 -0.00332 -2.03360 D23 0.00115 0.00011 0.00000 -0.00484 -0.00483 -0.00368 D24 -0.74243 -0.00001 0.00000 -0.00578 -0.00578 -0.74821 D25 1.45752 0.00008 0.00000 -0.00647 -0.00648 1.45104 D26 -2.76644 0.00004 0.00000 -0.00603 -0.00603 -2.77247 D27 -0.57568 0.00013 0.00000 0.00442 0.00442 -0.57126 D28 2.95665 0.00005 0.00000 0.00502 0.00501 2.96166 D29 -2.73918 0.00008 0.00000 0.00335 0.00335 -2.73583 D30 0.79315 0.00001 0.00000 0.00395 0.00395 0.79709 D31 1.52974 0.00012 0.00000 0.00529 0.00529 1.53503 D32 -1.22112 0.00004 0.00000 0.00588 0.00589 -1.21523 D33 -1.30286 0.00002 0.00000 0.00589 0.00589 -1.29696 D34 0.59632 0.00004 0.00000 0.00790 0.00790 0.60423 D35 2.66441 -0.00005 0.00000 0.00698 0.00697 2.67138 D36 0.66000 -0.00008 0.00000 0.00256 0.00256 0.66256 D37 2.55918 -0.00006 0.00000 0.00458 0.00457 2.56375 D38 -1.65593 -0.00015 0.00000 0.00366 0.00364 -1.65229 D39 2.24381 0.00015 0.00000 0.00088 0.00090 2.24471 D40 -2.14020 0.00017 0.00000 0.00290 0.00291 -2.13729 D41 -0.07211 0.00008 0.00000 0.00197 0.00197 -0.07014 D42 0.60067 -0.00003 0.00000 -0.00012 -0.00012 0.60055 D43 -2.71045 -0.00005 0.00000 -0.00021 -0.00021 -2.71066 D44 -2.94986 0.00004 0.00000 -0.00089 -0.00089 -2.95075 D45 0.02221 0.00002 0.00000 -0.00098 -0.00098 0.02123 D46 0.06943 0.00000 0.00000 0.00844 0.00844 0.07787 D47 -1.83334 0.00004 0.00000 0.00832 0.00832 -1.82503 D48 2.42280 0.00006 0.00000 0.00922 0.00922 2.43202 D49 -1.56201 0.00016 0.00000 -0.00587 -0.00586 -1.56787 D50 2.04939 0.00014 0.00000 -0.00768 -0.00767 2.04171 D51 -0.01079 0.00005 0.00000 -0.00067 -0.00067 -0.01146 D52 -2.68257 0.00003 0.00000 -0.00248 -0.00248 -2.68506 D53 3.12276 0.00002 0.00000 0.00192 0.00192 3.12468 D54 0.45097 -0.00001 0.00000 0.00010 0.00011 0.45108 D55 1.61321 0.00030 0.00000 0.00659 0.00659 1.61980 D56 0.01840 -0.00023 0.00000 0.00265 0.00265 0.02105 D57 -3.11684 -0.00020 0.00000 0.00060 0.00060 -3.11624 D58 -0.00082 0.00014 0.00000 -0.00146 -0.00146 -0.00228 D59 -2.63502 0.00009 0.00000 -0.00388 -0.00388 -2.63890 D60 2.63729 0.00007 0.00000 0.00034 0.00035 2.63764 D61 0.00310 0.00002 0.00000 -0.00207 -0.00207 0.00103 D62 1.56650 -0.00039 0.00000 -0.00851 -0.00851 1.55798 D63 0.01217 -0.00029 0.00000 0.00314 0.00314 0.01531 D64 -3.12775 0.00006 0.00000 0.00523 0.00523 -3.12252 D65 -2.04868 -0.00026 0.00000 -0.00605 -0.00605 -2.05473 D66 2.68018 -0.00016 0.00000 0.00560 0.00560 2.68578 D67 -0.45974 0.00019 0.00000 0.00769 0.00769 -0.45205 D68 -1.61302 -0.00038 0.00000 -0.00247 -0.00247 -1.61550 D69 -0.01891 0.00032 0.00000 -0.00356 -0.00356 -0.02247 D70 3.12136 0.00004 0.00000 -0.00521 -0.00521 3.11615 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.021635 0.001800 NO RMS Displacement 0.005078 0.001200 NO Predicted change in Energy=-8.556661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523023 2.423546 0.813444 2 6 0 0.701380 3.085311 0.894820 3 6 0 1.744991 2.591316 1.835673 4 6 0 1.736384 1.079868 2.012892 5 6 0 0.681050 0.393823 1.215359 6 6 0 -0.533695 1.036427 0.979564 7 1 0 2.762621 2.934389 1.504635 8 1 0 0.787839 4.141448 0.591609 9 1 0 -1.425113 2.949426 0.469204 10 1 0 2.747439 0.657966 1.766642 11 1 0 1.547064 0.834495 3.095640 12 1 0 0.749066 -0.705545 1.173944 13 1 0 -1.444583 0.457880 0.768851 14 1 0 1.555871 3.080746 2.832276 15 6 0 2.846016 2.625880 -0.909796 16 6 0 1.421264 2.198614 -0.956238 17 6 0 1.405690 0.798624 -0.788249 18 6 0 2.821234 0.361986 -0.641398 19 8 0 3.659724 1.493569 -0.701656 20 1 0 0.684416 2.787899 -1.507118 21 1 0 0.654835 0.113098 -1.187134 22 8 0 3.378716 -0.713259 -0.491174 23 8 0 3.428796 3.693339 -1.013367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394173 0.000000 3 C 2.493388 1.489415 0.000000 4 C 2.889474 2.518554 1.521826 0.000000 5 C 2.393973 2.710584 2.519074 1.490116 0.000000 6 C 1.397072 2.393850 2.888427 2.494576 1.394326 7 H 3.396198 2.154847 1.123769 2.179618 3.297135 8 H 2.172271 1.102197 2.206070 3.506145 3.800680 9 H 1.099462 2.172921 3.470596 3.984128 3.394669 10 H 3.836897 3.292177 2.178878 1.122886 2.154912 11 H 3.466809 3.259596 2.170970 1.126230 2.116514 12 H 3.396967 3.801417 3.506999 2.205976 1.102248 13 H 2.171429 3.394763 3.982843 3.471751 2.172968 14 H 2.971429 2.117524 1.126288 2.169674 3.255655 15 C 3.789580 2.840278 2.958217 3.487626 3.766356 16 C 2.638678 2.175059 2.837918 3.188514 2.919078 17 C 2.987596 2.925357 3.195909 2.834580 2.168735 18 C 4.189350 3.777598 3.502012 2.955928 2.833540 19 O 4.544861 3.719433 3.362929 3.352485 3.709028 20 H 2.641150 2.420341 3.512509 4.051478 3.625396 21 H 3.275337 3.629153 4.058000 3.513482 2.418980 22 O 5.173504 4.849561 4.359299 3.490402 3.378651 23 O 4.535029 3.383737 3.488078 4.341973 4.837782 6 7 8 9 10 6 C 0.000000 7 H 3.839748 0.000000 8 H 3.396781 2.488046 0.000000 9 H 2.171327 4.313868 2.516557 0.000000 10 H 3.395374 2.291502 4.165979 4.933997 0.000000 11 H 2.974578 2.901454 4.216935 4.494990 1.799527 12 H 2.172033 4.172874 4.882004 4.310746 2.490772 13 H 1.099469 4.937109 4.310893 2.509576 4.313777 14 H 3.460935 1.800083 2.595294 3.806261 2.902631 15 C 4.185509 2.435489 2.964330 4.499873 3.323510 16 C 2.986616 2.897671 2.563525 3.270698 3.398001 17 C 2.634943 3.414684 3.668817 3.771019 2.889211 18 C 3.786547 3.350544 4.465348 5.095071 2.427283 19 O 4.540952 2.783609 4.114793 5.417195 2.760977 20 H 3.276437 3.662110 2.499489 2.895177 4.417033 21 H 2.638128 4.432613 4.405590 3.887724 3.660692 22 O 4.531162 4.203351 5.608319 6.116728 2.715972 23 O 5.170328 2.712956 3.122724 5.129508 4.172072 11 12 13 14 15 11 H 0.000000 12 H 2.588714 0.000000 13 H 3.808640 2.515901 0.000000 14 H 2.261654 4.211531 4.487747 0.000000 15 C 4.576008 4.453937 5.091887 3.984279 0.000000 16 C 4.277191 3.663832 3.770830 3.892186 1.488163 17 C 3.886627 2.558101 3.265688 4.282386 2.329844 18 C 3.976459 2.954483 4.493906 4.589031 2.279883 19 O 4.395131 4.101939 5.411930 4.408402 1.409812 20 H 5.073986 4.404137 3.891228 4.435711 2.248457 21 H 4.433807 2.500749 2.890036 5.076855 3.345483 22 O 4.314595 3.112513 5.120883 5.363073 3.407178 23 O 5.347696 5.596022 6.115089 4.321122 1.220586 16 17 18 19 20 16 C 0.000000 17 C 1.410118 0.000000 18 C 2.330717 1.488618 0.000000 19 O 2.360636 2.360321 1.409672 0.000000 20 H 1.092553 2.234776 3.346718 3.343130 0.000000 21 H 2.233853 1.092171 2.247901 3.342266 2.694035 22 O 3.539337 2.503373 1.220453 2.234582 4.533156 23 O 2.503528 3.538786 3.406670 2.233714 2.931763 21 22 23 21 H 0.000000 22 O 2.930316 0.000000 23 O 4.532458 4.437713 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 -2.311730 0.685389 -0.672765 2 6 0 -1.384348 1.351689 0.127064 3 6 0 -0.984734 0.765483 1.436656 4 6 0 -0.970013 -0.756264 1.441590 5 6 0 -1.365008 -1.358807 0.137226 6 6 0 -2.302426 -0.711639 -0.666868 7 1 0 0.018868 1.161271 1.751285 8 1 0 -1.229920 2.437621 0.018705 9 1 0 -2.919766 1.234437 -1.406014 10 1 0 0.041852 -1.130114 1.753422 11 1 0 -1.697446 -1.131671 2.215091 12 1 0 -1.199665 -2.444242 0.040048 13 1 0 -2.903994 -1.275062 -1.394538 14 1 0 -1.722662 1.129823 2.205580 15 6 0 1.424759 1.143653 -0.237374 16 6 0 0.292600 0.702889 -1.096777 17 6 0 0.297796 -0.707215 -1.093188 18 6 0 1.435268 -1.136203 -0.234054 19 8 0 2.080320 0.007385 0.279062 20 1 0 -0.069994 1.342043 -1.905281 21 1 0 -0.059390 -1.351964 -1.899138 22 8 0 1.903682 -2.212902 0.098834 23 8 0 1.884641 2.224768 0.093577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201787 0.8770461 0.6731401 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 470.2709009372 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002063 -0.000315 -0.002486 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504016403187E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237239 0.000020233 -0.000172577 2 6 -0.000212322 0.000067389 0.000140171 3 6 0.000148407 0.000042754 0.000106155 4 6 -0.000736186 -0.000148798 -0.000004294 5 6 0.000003337 -0.000080749 0.000429806 6 6 0.000179001 0.000025004 0.000006718 7 1 0.000058528 -0.000004174 -0.000339477 8 1 -0.000012568 -0.000016162 0.000000799 9 1 -0.000002427 -0.000003524 -0.000016219 10 1 0.000522873 -0.000296477 -0.000361805 11 1 0.000092814 0.000167314 0.000091909 12 1 0.000009352 -0.000022396 -0.000030312 13 1 0.000000015 0.000008340 -0.000008985 14 1 0.000004963 0.000041532 -0.000012333 15 6 0.000008209 0.000100711 0.000337926 16 6 0.000125970 -0.000455615 -0.000040934 17 6 0.000212047 0.000605110 -0.000360397 18 6 -0.000250184 0.000430737 0.000469769 19 8 -0.000128573 -0.000191673 -0.000179108 20 1 0.000069504 -0.000028804 -0.000060846 21 1 -0.000186063 -0.000227849 -0.000224364 22 8 0.000023348 0.000091295 0.000073077 23 8 -0.000167283 -0.000124200 0.000155318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736186 RMS 0.000219084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611027 RMS 0.000136172 Search for a saddle point. Step number 58 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 31 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06454 -0.00011 0.00560 0.00698 0.00960 Eigenvalues --- 0.01306 0.01479 0.01992 0.02212 0.02385 Eigenvalues --- 0.02798 0.02985 0.03235 0.03366 0.03874 Eigenvalues --- 0.04041 0.04926 0.05335 0.06157 0.07063 Eigenvalues --- 0.07481 0.08152 0.08313 0.08911 0.09596 Eigenvalues --- 0.09708 0.10148 0.10975 0.11301 0.11541 Eigenvalues --- 0.12624 0.13058 0.16404 0.17922 0.18901 Eigenvalues --- 0.19625 0.20489 0.22074 0.25236 0.27882 Eigenvalues --- 0.29568 0.31655 0.32253 0.34064 0.34623 Eigenvalues --- 0.35502 0.36018 0.36654 0.36981 0.37637 Eigenvalues --- 0.38156 0.44173 0.44989 0.47020 0.50924 Eigenvalues --- 0.53091 0.56777 0.63786 0.76235 0.83688 Eigenvalues --- 1.18324 1.21210 2.24877 Eigenvectors required to have negative eigenvalues: D60 D50 A46 D52 A25 1 0.27410 -0.26199 -0.24593 -0.24237 0.18845 D66 D59 D11 D65 R20 1 0.18786 -0.18637 -0.18183 0.17047 -0.16737 RFO step: Lambda0=3.286410652D-07 Lambda=-1.20069723D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.07490176 RMS(Int)= 0.00314484 Iteration 2 RMS(Cart)= 0.00395287 RMS(Int)= 0.00117555 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00117553 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 -0.00020 0.00000 -0.00012 0.00014 2.63474 R2 2.64008 0.00002 0.00000 -0.00231 -0.00198 2.63810 R3 2.07768 0.00001 0.00000 0.00005 0.00005 2.07774 R4 2.81459 -0.00001 0.00000 0.00681 0.00669 2.82127 R5 2.08285 -0.00002 0.00000 -0.00008 -0.00008 2.08277 R6 2.87583 0.00012 0.00000 0.00257 0.00315 2.87898 R7 2.12362 -0.00005 0.00000 -0.00228 -0.00156 2.12205 R8 2.12838 0.00001 0.00000 -0.00005 -0.00005 2.12833 R9 2.81591 -0.00028 0.00000 -0.00532 -0.00547 2.81044 R10 2.12195 0.00040 0.00000 0.00906 0.00819 2.13014 R11 2.12827 0.00004 0.00000 0.00067 0.00067 2.12894 R12 2.63489 -0.00013 0.00000 -0.00107 -0.00102 2.63387 R13 2.08295 0.00002 0.00000 0.00019 0.00019 2.08314 R14 2.07770 0.00000 0.00000 0.00039 0.00039 2.07809 R15 4.60241 -0.00018 0.00000 0.03850 0.04005 4.64246 R16 4.58690 0.00001 0.00000 -0.10356 -0.10488 4.48202 R17 2.81222 -0.00008 0.00000 -0.00031 0.00027 2.81249 R18 2.66416 -0.00018 0.00000 -0.00347 -0.00498 2.65918 R19 2.30657 -0.00020 0.00000 -0.00027 -0.00027 2.30631 R20 2.66474 -0.00040 0.00000 -0.01075 -0.01010 2.65464 R21 2.06463 -0.00003 0.00000 0.00142 0.00142 2.06604 R22 2.81308 -0.00006 0.00000 -0.00860 -0.00879 2.80429 R23 2.06390 0.00035 0.00000 0.01344 0.01344 2.07735 R24 2.66389 -0.00022 0.00000 -0.00150 -0.00236 2.66153 R25 2.30632 -0.00006 0.00000 0.00040 0.00040 2.30673 A1 2.06128 0.00004 0.00000 -0.00121 -0.00145 2.05983 A2 2.10809 -0.00002 0.00000 0.00157 0.00166 2.10975 A3 2.10118 -0.00002 0.00000 0.00102 0.00115 2.10232 A4 2.08840 -0.00002 0.00000 -0.01177 -0.01261 2.07579 A5 2.10327 0.00000 0.00000 0.00206 0.00228 2.10555 A6 2.02264 0.00004 0.00000 0.00162 0.00194 2.02458 A7 1.98123 -0.00005 0.00000 -0.00776 -0.00963 1.97160 A8 1.92535 -0.00006 0.00000 -0.00883 -0.01033 1.91502 A9 1.87253 0.00002 0.00000 0.00005 0.00059 1.87312 A10 1.92051 0.00010 0.00000 0.01552 0.01834 1.93885 A11 1.90455 0.00001 0.00000 -0.00083 -0.00099 1.90357 A12 1.85464 -0.00001 0.00000 0.00212 0.00226 1.85690 A13 1.98115 0.00008 0.00000 0.00724 0.00579 1.98694 A14 1.92041 -0.00004 0.00000 -0.00071 -0.00023 1.92018 A15 1.90635 -0.00002 0.00000 -0.01165 -0.00977 1.89658 A16 1.92552 -0.00007 0.00000 -0.00578 -0.00546 1.92006 A17 1.87045 -0.00011 0.00000 0.00213 0.00066 1.87111 A18 1.85494 0.00017 0.00000 0.00888 0.00926 1.86420 A19 2.08902 -0.00002 0.00000 0.00477 0.00397 2.09299 A20 2.02150 0.00002 0.00000 0.00120 0.00156 2.02306 A21 2.10258 0.00003 0.00000 -0.00315 -0.00273 2.09985 A22 2.06127 0.00005 0.00000 0.00352 0.00309 2.06435 A23 2.10133 -0.00003 0.00000 -0.00157 -0.00135 2.09998 A24 2.10793 -0.00002 0.00000 -0.00229 -0.00207 2.10586 A25 1.85914 0.00015 0.00000 -0.05397 -0.05848 1.80066 A26 1.60533 0.00053 0.00000 0.01434 0.01326 1.61858 A27 1.54594 -0.00014 0.00000 0.12686 0.12580 1.67173 A28 1.56048 -0.00029 0.00000 -0.10963 -0.10882 1.45167 A29 1.90349 -0.00006 0.00000 0.00164 0.00073 1.90422 A30 2.35401 -0.00002 0.00000 -0.00870 -0.00935 2.34466 A31 2.02568 0.00008 0.00000 0.00707 0.00862 2.03430 A32 1.86701 0.00010 0.00000 -0.00147 -0.00142 1.86559 A33 2.10200 -0.00011 0.00000 -0.00357 -0.00366 2.09834 A34 2.19952 0.00000 0.00000 -0.00627 -0.00611 2.19340 A35 1.86760 -0.00005 0.00000 0.00229 0.00164 1.86924 A36 2.19845 0.00007 0.00000 0.00166 0.00235 2.20080 A37 2.10095 -0.00001 0.00000 0.00687 0.00682 2.10777 A38 1.60399 0.00061 0.00000 0.00679 0.00594 1.60993 A39 1.53340 -0.00011 0.00000 -0.11756 -0.12048 1.41292 A40 1.57000 -0.00031 0.00000 0.08078 0.08270 1.65270 A41 1.90280 0.00003 0.00000 0.00224 0.00205 1.90486 A42 2.35311 0.00002 0.00000 0.00207 0.00165 2.35476 A43 2.02727 -0.00005 0.00000 -0.00431 -0.00370 2.02356 A44 1.88359 -0.00001 0.00000 -0.00448 -0.00334 1.88025 A45 2.79982 -0.00023 0.00000 0.14328 0.13936 2.93918 A46 4.40065 -0.00016 0.00000 0.00787 0.00852 4.40917 D1 -0.60120 0.00010 0.00000 -0.00735 -0.00714 -0.60835 D2 2.94645 0.00004 0.00000 0.01508 0.01526 2.96171 D3 2.70992 0.00006 0.00000 -0.01663 -0.01652 2.69340 D4 -0.02561 -0.00001 0.00000 0.00581 0.00588 -0.01973 D5 -0.00147 -0.00005 0.00000 -0.03436 -0.03435 -0.03583 D6 -2.97411 -0.00003 0.00000 -0.03193 -0.03196 -3.00608 D7 2.97128 0.00000 0.00000 -0.02506 -0.02496 2.94632 D8 -0.00136 0.00002 0.00000 -0.02263 -0.02257 -0.02393 D9 0.57884 -0.00007 0.00000 0.08295 0.08225 0.66109 D10 2.74346 -0.00003 0.00000 0.09082 0.09132 2.83478 D11 -1.52668 -0.00006 0.00000 0.08876 0.08899 -1.43769 D12 -2.95068 -0.00001 0.00000 0.06180 0.06114 -2.88954 D13 -0.78606 0.00003 0.00000 0.06967 0.07021 -0.71584 D14 1.22698 0.00000 0.00000 0.06762 0.06788 1.29486 D15 -0.00511 -0.00003 0.00000 -0.10904 -0.10874 -0.11386 D16 2.16223 -0.00010 0.00000 -0.11186 -0.11185 2.05037 D17 -2.09105 0.00007 0.00000 -0.10830 -0.10647 -2.19752 D18 -2.17236 0.00002 0.00000 -0.10371 -0.10213 -2.27449 D19 -0.00502 -0.00005 0.00000 -0.10653 -0.10524 -0.11026 D20 2.02489 0.00012 0.00000 -0.10297 -0.09986 1.92503 D21 2.08225 -0.00003 0.00000 -0.11457 -0.11483 1.96742 D22 -2.03360 -0.00010 0.00000 -0.11739 -0.11794 -2.15154 D23 -0.00368 0.00008 0.00000 -0.11383 -0.11256 -0.11624 D24 -0.74821 0.00002 0.00000 -0.10081 -0.09978 -0.84799 D25 1.45104 -0.00002 0.00000 -0.10593 -0.10648 1.34457 D26 -2.77247 0.00003 0.00000 -0.09758 -0.09653 -2.86900 D27 -0.57126 0.00010 0.00000 0.07597 0.07598 -0.49528 D28 2.96166 0.00001 0.00000 0.06924 0.06910 3.03076 D29 -2.73583 0.00015 0.00000 0.07603 0.07625 -2.65958 D30 0.79709 0.00006 0.00000 0.06930 0.06937 0.86646 D31 1.53503 0.00005 0.00000 0.06731 0.06774 1.60278 D32 -1.21523 -0.00004 0.00000 0.06058 0.06086 -1.15437 D33 -1.29696 -0.00002 0.00000 0.07816 0.07950 -1.21746 D34 0.60423 0.00003 0.00000 0.10299 0.10516 0.70939 D35 2.67138 -0.00013 0.00000 0.08545 0.08544 2.75682 D36 0.66256 0.00012 0.00000 0.05874 0.05850 0.72106 D37 2.56375 0.00017 0.00000 0.08357 0.08416 2.64791 D38 -1.65229 0.00002 0.00000 0.06603 0.06445 -1.58784 D39 2.24471 0.00015 0.00000 0.05119 0.05289 2.29760 D40 -2.13729 0.00020 0.00000 0.07602 0.07855 -2.05874 D41 -0.07014 0.00005 0.00000 0.05848 0.05883 -0.01131 D42 0.60055 -0.00004 0.00000 0.00094 0.00084 0.60139 D43 -2.71066 -0.00006 0.00000 -0.00143 -0.00148 -2.71214 D44 -2.95075 0.00005 0.00000 0.00908 0.00909 -2.94166 D45 0.02123 0.00003 0.00000 0.00671 0.00676 0.02799 D46 0.07787 -0.00004 0.00000 0.14659 0.14548 0.22335 D47 -1.82503 0.00003 0.00000 0.14160 0.13685 -1.68818 D48 2.43202 -0.00007 0.00000 0.13394 0.13608 2.56810 D49 -1.56787 0.00007 0.00000 -0.10778 -0.10599 -1.67387 D50 2.04171 0.00008 0.00000 -0.08476 -0.08380 1.95791 D51 -0.01146 0.00010 0.00000 0.03150 0.03202 0.02057 D52 -2.68506 0.00011 0.00000 0.05451 0.05421 -2.63084 D53 3.12468 -0.00004 0.00000 0.03323 0.03376 -3.12475 D54 0.45108 -0.00003 0.00000 0.05624 0.05595 0.50703 D55 1.61980 0.00027 0.00000 0.03813 0.03694 1.65673 D56 0.02105 -0.00024 0.00000 -0.02078 -0.02111 -0.00006 D57 -3.11624 -0.00013 0.00000 -0.02210 -0.02244 -3.13868 D58 -0.00228 0.00007 0.00000 -0.02875 -0.02918 -0.03147 D59 -2.63890 0.00005 0.00000 -0.05250 -0.05342 -2.69231 D60 2.63764 0.00002 0.00000 -0.05237 -0.05197 2.58567 D61 0.00103 0.00001 0.00000 -0.07612 -0.07620 -0.07518 D62 1.55798 -0.00012 0.00000 -0.10489 -0.10806 1.44992 D63 0.01531 -0.00022 0.00000 0.01710 0.01738 0.03269 D64 -3.12252 0.00005 0.00000 0.01601 0.01534 -3.10718 D65 -2.05473 -0.00008 0.00000 -0.08444 -0.08682 -2.14156 D66 2.68578 -0.00017 0.00000 0.03756 0.03861 2.72440 D67 -0.45205 0.00010 0.00000 0.03647 0.03658 -0.41547 D68 -1.61550 -0.00033 0.00000 0.03610 0.03840 -1.57709 D69 -0.02247 0.00028 0.00000 0.00277 0.00285 -0.01962 D70 3.11615 0.00007 0.00000 0.00365 0.00446 3.12062 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.299476 0.001800 NO RMS Displacement 0.074941 0.001200 NO Predicted change in Energy=-3.341819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530774 2.400103 0.794096 2 6 0 0.678054 3.090989 0.867115 3 6 0 1.710638 2.638493 1.845855 4 6 0 1.783505 1.122207 1.974659 5 6 0 0.719242 0.403314 1.224752 6 6 0 -0.510649 1.019599 1.000703 7 1 0 2.710045 3.068915 1.568510 8 1 0 0.743405 4.143897 0.547968 9 1 0 -1.443709 2.896600 0.435042 10 1 0 2.798848 0.755721 1.650022 11 1 0 1.669736 0.846755 3.061112 12 1 0 0.802776 -0.695679 1.204368 13 1 0 -1.415431 0.419078 0.827400 14 1 0 1.440874 3.080160 2.846166 15 6 0 2.886686 2.572920 -0.831091 16 6 0 1.447662 2.207375 -0.934251 17 6 0 1.371777 0.809957 -0.812382 18 6 0 2.761683 0.307505 -0.678729 19 8 0 3.649802 1.400618 -0.677769 20 1 0 0.759825 2.835753 -1.506378 21 1 0 0.577823 0.166674 -1.217662 22 8 0 3.273098 -0.796111 -0.576189 23 8 0 3.503068 3.626006 -0.854892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394245 0.000000 3 C 2.487358 1.492954 0.000000 4 C 2.895278 2.514911 1.523491 0.000000 5 C 2.394822 2.711678 2.522828 1.487220 0.000000 6 C 1.396024 2.391970 2.875624 2.494446 1.393785 7 H 3.398519 2.149751 1.122942 2.193880 3.344682 8 H 2.173690 1.102153 2.210495 3.499696 3.801392 9 H 1.099491 2.174018 3.465100 3.991717 3.393888 10 H 3.810903 3.250260 2.183434 1.127219 2.151698 11 H 3.520582 3.291450 2.165375 1.126586 2.114781 12 H 3.395665 3.803702 3.514601 2.204515 1.102351 13 H 2.169836 3.394608 3.966782 3.470416 2.171398 14 H 2.925895 2.121003 1.126261 2.170369 3.211735 15 C 3.788156 2.833788 2.924625 3.345716 3.692085 16 C 2.634110 2.148951 2.825599 3.122841 2.906290 17 C 2.954494 2.916345 3.244164 2.834540 2.177401 18 C 4.169946 3.805118 3.593289 2.942964 2.793560 19 O 4.543409 3.751707 3.414875 3.255142 3.633508 20 H 2.673503 2.388577 3.490046 4.012703 3.657523 21 H 3.203804 3.592765 4.096132 3.543674 2.457922 22 O 5.153921 4.891516 4.483758 3.522166 3.347265 23 O 4.527016 3.351455 3.388513 4.151177 4.739235 6 7 8 9 10 6 C 0.000000 7 H 3.859401 0.000000 8 H 3.396890 2.462674 0.000000 9 H 2.171107 4.309073 2.520311 0.000000 10 H 3.382901 2.316333 4.113284 4.904980 0.000000 11 H 3.004869 2.871951 4.247956 4.559786 1.809519 12 H 2.169964 4.235852 4.884248 4.306161 2.507882 13 H 1.099677 4.958874 4.314270 2.508557 4.306993 14 H 3.385275 1.800924 2.626730 3.764045 2.945823 15 C 4.160548 2.456685 2.993898 4.523293 3.076662 16 C 2.998307 2.932520 2.538321 3.272617 3.257525 17 C 2.621976 3.544362 3.655210 3.719826 2.846561 18 C 3.746428 3.560637 4.505123 5.062531 2.371784 19 O 4.502421 2.951631 4.180329 5.424036 2.560981 20 H 3.346338 3.648652 2.435539 2.937410 4.294998 21 H 2.614076 4.553255 4.354672 3.777634 3.674716 22 O 4.483317 4.455917 5.662752 6.075111 2.754834 23 O 5.132886 2.610002 3.138785 5.163968 3.874152 11 12 13 14 15 11 H 0.000000 12 H 2.564804 0.000000 13 H 3.832836 2.511022 0.000000 14 H 2.255367 4.166488 4.394912 0.000000 15 C 4.428302 4.378300 5.088992 3.983703 0.000000 16 C 4.226527 3.662961 3.807719 3.879865 1.488306 17 C 3.885111 2.580306 3.257330 4.306225 2.324508 18 C 3.933134 2.896506 4.441751 4.675151 2.273971 19 O 4.266926 4.005304 5.374527 4.485347 1.407176 20 H 5.064190 4.452078 4.002321 4.412279 2.246916 21 H 4.467963 2.580791 2.866888 5.074244 3.357128 22 O 4.301132 3.046795 5.042723 5.485894 3.400685 23 O 5.140081 5.496279 6.107874 4.271817 1.220444 16 17 18 19 20 16 C 0.000000 17 C 1.404773 0.000000 18 C 2.324101 1.483967 0.000000 19 O 2.359250 2.357202 1.408422 0.000000 20 H 1.093302 2.227098 3.329335 3.331392 0.000000 21 H 2.236381 1.099285 2.253781 3.354275 2.690811 22 O 3.532896 2.500052 1.220667 2.231109 4.513560 23 O 2.498701 3.531904 3.404869 2.237242 2.928194 21 22 23 21 H 0.000000 22 O 2.933079 0.000000 23 O 4.544848 4.436855 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 -2.343870 0.473645 -0.731854 2 6 0 -1.473626 1.288444 -0.008875 3 6 0 -1.068040 0.871253 1.366030 4 6 0 -0.857708 -0.632280 1.493205 5 6 0 -1.243033 -1.398143 0.277968 6 6 0 -2.238482 -0.908455 -0.565788 7 1 0 -0.148557 1.435627 1.677529 8 1 0 -1.400683 2.366124 -0.228021 9 1 0 -2.985804 0.892899 -1.519906 10 1 0 0.214868 -0.850434 1.762672 11 1 0 -1.491285 -1.014401 2.342770 12 1 0 -1.004417 -2.474280 0.290959 13 1 0 -2.814691 -1.590296 -1.207945 14 1 0 -1.889057 1.188623 2.068649 15 6 0 1.347381 1.178314 -0.254118 16 6 0 0.254339 0.661910 -1.122242 17 6 0 0.327165 -0.740324 -1.079541 18 6 0 1.487850 -1.091114 -0.224020 19 8 0 2.071037 0.091579 0.270736 20 1 0 -0.105361 1.256240 -1.966455 21 1 0 -0.026960 -1.431232 -1.857788 22 8 0 2.018670 -2.134032 0.123227 23 8 0 1.722804 2.292658 0.072655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229965 0.8875515 0.6794756 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2098794123 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999180 0.029304 -0.001779 -0.027878 Ang= 4.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497655476647E-01 A.U. after 15 cycles NFock= 14 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 -0.001995084 -0.000644221 0.000805490 2 6 0.002379553 0.000322364 0.001681312 3 6 -0.002228065 0.000063038 -0.002226546 4 6 0.003306051 0.001463133 0.001601286 5 6 -0.000980113 -0.000332380 -0.001425152 6 6 -0.002233188 0.000301225 -0.000892259 7 1 0.000907941 -0.001653881 0.000227911 8 1 -0.000076774 0.000039045 0.000309961 9 1 0.000012106 -0.000053822 0.000079307 10 1 -0.001453294 0.000752451 0.001941438 11 1 0.000896108 -0.000389244 -0.000293293 12 1 0.000376995 -0.000022667 -0.000445501 13 1 0.000009013 -0.000074641 -0.000259003 14 1 0.000129306 0.000091473 -0.000220204 15 6 -0.000158850 0.002867689 -0.001312294 16 6 -0.002464588 0.006774905 -0.001222200 17 6 -0.005102061 -0.008878358 0.000336117 18 6 0.001407573 -0.004156333 -0.000138097 19 8 0.002166194 0.001342915 0.000167652 20 1 0.000037023 0.000263225 -0.000451540 21 1 0.003669579 0.002538802 0.001686981 22 8 0.000028066 -0.000591228 0.000116300 23 8 0.001366508 -0.000023492 -0.000067667 ------------------------------------------------------------------- Cartesian Forces: Max 0.008878358 RMS 0.002012097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007238672 RMS 0.001071890 Search for a saddle point. Step number 59 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 32 33 37 48 53 54 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06283 0.00157 0.00333 0.00709 0.01005 Eigenvalues --- 0.01302 0.01465 0.01987 0.02174 0.02382 Eigenvalues --- 0.02786 0.02981 0.03260 0.03518 0.03866 Eigenvalues --- 0.04036 0.04972 0.05411 0.06085 0.07008 Eigenvalues --- 0.07361 0.08112 0.08545 0.08933 0.09629 Eigenvalues --- 0.09755 0.10154 0.10973 0.11323 0.11520 Eigenvalues --- 0.12692 0.13242 0.16492 0.17944 0.18921 Eigenvalues --- 0.19636 0.20684 0.22101 0.25383 0.27821 Eigenvalues --- 0.29621 0.31683 0.32315 0.34057 0.34642 Eigenvalues --- 0.35508 0.36022 0.36659 0.36978 0.37653 Eigenvalues --- 0.38106 0.44120 0.45031 0.47070 0.50960 Eigenvalues --- 0.53125 0.56770 0.63757 0.76278 0.83644 Eigenvalues --- 1.18327 1.21221 2.31184 Eigenvectors required to have negative eigenvalues: D60 D50 D52 A46 D66 1 0.27979 -0.25975 -0.24943 -0.24410 0.18810 D11 D59 D65 D31 A25 1 -0.18455 -0.18321 0.17854 0.17265 0.17207 RFO step: Lambda0=3.921859914D-05 Lambda=-1.07189636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04368024 RMS(Int)= 0.00113961 Iteration 2 RMS(Cart)= 0.00142071 RMS(Int)= 0.00046271 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00046271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63474 0.00216 0.00000 -0.00083 -0.00072 2.63402 R2 2.63810 -0.00004 0.00000 0.00292 0.00308 2.64118 R3 2.07774 -0.00006 0.00000 -0.00027 -0.00027 2.07746 R4 2.82127 -0.00162 0.00000 -0.00854 -0.00861 2.81266 R5 2.08277 -0.00006 0.00000 -0.00002 -0.00002 2.08274 R6 2.87898 -0.00085 0.00000 -0.00467 -0.00439 2.87459 R7 2.12205 0.00089 0.00000 0.00279 0.00322 2.12528 R8 2.12833 -0.00019 0.00000 -0.00027 -0.00027 2.12806 R9 2.81044 0.00309 0.00000 0.00689 0.00683 2.81727 R10 2.13014 -0.00140 0.00000 -0.00638 -0.00674 2.12339 R11 2.12894 -0.00028 0.00000 -0.00070 -0.00070 2.12824 R12 2.63387 0.00209 0.00000 0.00040 0.00045 2.63432 R13 2.08314 0.00006 0.00000 0.00014 0.00014 2.08329 R14 2.07809 0.00007 0.00000 -0.00031 -0.00031 2.07778 R15 4.64246 0.00078 0.00000 -0.05783 -0.05695 4.58551 R16 4.48202 0.00017 0.00000 0.06805 0.06725 4.54927 R17 2.81249 0.00212 0.00000 0.00208 0.00227 2.81476 R18 2.65918 0.00231 0.00000 0.00609 0.00546 2.66463 R19 2.30631 0.00067 0.00000 0.00029 0.00029 2.30659 R20 2.65464 0.00724 0.00000 0.01171 0.01194 2.66657 R21 2.06604 0.00036 0.00000 -0.00167 -0.00167 2.06437 R22 2.80429 0.00183 0.00000 0.00774 0.00769 2.81198 R23 2.07735 -0.00476 0.00000 -0.01509 -0.01509 2.06226 R24 2.66153 0.00291 0.00000 0.00381 0.00339 2.66492 R25 2.30673 0.00056 0.00000 -0.00042 -0.00042 2.30631 A1 2.05983 -0.00032 0.00000 0.00056 0.00041 2.06023 A2 2.10975 0.00017 0.00000 -0.00046 -0.00041 2.10934 A3 2.10232 0.00010 0.00000 -0.00129 -0.00122 2.10111 A4 2.07579 0.00059 0.00000 0.01187 0.01140 2.08720 A5 2.10555 -0.00011 0.00000 -0.00234 -0.00223 2.10332 A6 2.02458 -0.00047 0.00000 -0.00215 -0.00201 2.02257 A7 1.97160 0.00105 0.00000 0.01009 0.00920 1.98080 A8 1.91502 0.00075 0.00000 0.00396 0.00331 1.91833 A9 1.87312 -0.00080 0.00000 -0.00229 -0.00199 1.87113 A10 1.93885 -0.00135 0.00000 -0.01431 -0.01288 1.92597 A11 1.90357 -0.00003 0.00000 0.00067 0.00050 1.90407 A12 1.85690 0.00036 0.00000 0.00182 0.00178 1.85869 A13 1.98694 -0.00094 0.00000 -0.00447 -0.00515 1.98179 A14 1.92018 0.00053 0.00000 -0.00210 -0.00183 1.91835 A15 1.89658 0.00094 0.00000 0.00992 0.01056 1.90714 A16 1.92006 0.00046 0.00000 0.00633 0.00654 1.92660 A17 1.87111 0.00006 0.00000 0.00229 0.00188 1.87298 A18 1.86420 -0.00107 0.00000 -0.01242 -0.01238 1.85182 A19 2.09299 0.00019 0.00000 0.00021 -0.00016 2.09282 A20 2.02306 -0.00006 0.00000 -0.00303 -0.00286 2.02020 A21 2.09985 -0.00010 0.00000 0.00219 0.00240 2.10225 A22 2.06435 -0.00053 0.00000 -0.00207 -0.00228 2.06207 A23 2.09998 0.00030 0.00000 0.00104 0.00114 2.10113 A24 2.10586 0.00026 0.00000 0.00161 0.00172 2.10757 A25 1.80066 0.00139 0.00000 0.05149 0.05031 1.85097 A26 1.61858 -0.00040 0.00000 -0.01015 -0.01055 1.60803 A27 1.67173 -0.00112 0.00000 -0.07067 -0.07085 1.60088 A28 1.45167 0.00109 0.00000 0.06051 0.06064 1.51231 A29 1.90422 0.00036 0.00000 0.00084 0.00054 1.90477 A30 2.34466 0.00075 0.00000 0.00954 0.00943 2.35409 A31 2.03430 -0.00111 0.00000 -0.01036 -0.00997 2.02432 A32 1.86559 -0.00114 0.00000 -0.00165 -0.00167 1.86392 A33 2.09834 0.00025 0.00000 0.00313 0.00314 2.10147 A34 2.19340 0.00095 0.00000 0.00623 0.00627 2.19968 A35 1.86924 0.00021 0.00000 0.00131 0.00105 1.87029 A36 2.20080 0.00023 0.00000 -0.00257 -0.00229 2.19851 A37 2.10777 -0.00048 0.00000 -0.00601 -0.00606 2.10171 A38 1.60993 -0.00045 0.00000 -0.00237 -0.00265 1.60728 A39 1.41292 -0.00035 0.00000 0.07107 0.06981 1.48273 A40 1.65270 0.00041 0.00000 -0.04984 -0.04908 1.60362 A41 1.90486 -0.00052 0.00000 -0.00289 -0.00294 1.90192 A42 2.35476 -0.00012 0.00000 -0.00075 -0.00094 2.35382 A43 2.02356 0.00064 0.00000 0.00364 0.00388 2.02744 A44 1.88025 0.00108 0.00000 0.00299 0.00341 1.88366 A45 2.93918 0.00125 0.00000 -0.08230 -0.08393 2.85525 A46 4.40917 -0.00090 0.00000 -0.00360 -0.00335 4.40582 D1 -0.60835 -0.00041 0.00000 0.00717 0.00726 -0.60109 D2 2.96171 -0.00031 0.00000 -0.01177 -0.01170 2.95001 D3 2.69340 -0.00003 0.00000 0.01565 0.01571 2.70911 D4 -0.01973 0.00008 0.00000 -0.00328 -0.00325 -0.02298 D5 -0.03583 0.00056 0.00000 0.02597 0.02597 -0.00985 D6 -3.00608 0.00033 0.00000 0.02201 0.02200 -2.98407 D7 2.94632 0.00018 0.00000 0.01760 0.01764 2.96397 D8 -0.02393 -0.00005 0.00000 0.01364 0.01367 -0.01025 D9 0.66109 -0.00005 0.00000 -0.05917 -0.05960 0.60149 D10 2.83478 -0.00048 0.00000 -0.06753 -0.06723 2.76756 D11 -1.43769 -0.00011 0.00000 -0.06460 -0.06451 -1.50220 D12 -2.88954 -0.00008 0.00000 -0.04135 -0.04174 -2.93128 D13 -0.71584 -0.00051 0.00000 -0.04971 -0.04937 -0.76521 D14 1.29486 -0.00014 0.00000 -0.04677 -0.04665 1.24822 D15 -0.11386 0.00061 0.00000 0.07472 0.07485 -0.03900 D16 2.05037 0.00094 0.00000 0.07815 0.07825 2.12863 D17 -2.19752 0.00048 0.00000 0.06775 0.06840 -2.12912 D18 -2.27449 -0.00012 0.00000 0.07296 0.07357 -2.20092 D19 -0.11026 0.00021 0.00000 0.07638 0.07697 -0.03328 D20 1.92503 -0.00025 0.00000 0.06599 0.06712 1.99215 D21 1.96742 0.00024 0.00000 0.07869 0.07856 2.04598 D22 -2.15154 0.00057 0.00000 0.08211 0.08196 -2.06958 D23 -0.11624 0.00012 0.00000 0.07172 0.07211 -0.04414 D24 -0.84799 -0.00044 0.00000 0.05312 0.05369 -0.79430 D25 1.34457 0.00049 0.00000 0.05876 0.05870 1.40327 D26 -2.86900 -0.00007 0.00000 0.05285 0.05340 -2.81561 D27 -0.49528 -0.00054 0.00000 -0.04793 -0.04786 -0.54314 D28 3.03076 -0.00059 0.00000 -0.04669 -0.04669 2.98407 D29 -2.65958 -0.00091 0.00000 -0.04680 -0.04672 -2.70630 D30 0.86646 -0.00096 0.00000 -0.04556 -0.04555 0.82091 D31 1.60278 0.00010 0.00000 -0.03665 -0.03649 1.56629 D32 -1.15437 0.00005 0.00000 -0.03542 -0.03532 -1.18969 D33 -1.21746 0.00020 0.00000 -0.04349 -0.04286 -1.26032 D34 0.70939 -0.00015 0.00000 -0.06108 -0.06010 0.64928 D35 2.75682 0.00031 0.00000 -0.04641 -0.04629 2.71053 D36 0.72106 -0.00112 0.00000 -0.03240 -0.03250 0.68857 D37 2.64791 -0.00147 0.00000 -0.04999 -0.04974 2.59817 D38 -1.58784 -0.00101 0.00000 -0.03532 -0.03593 -1.62377 D39 2.29760 0.00029 0.00000 -0.02785 -0.02732 2.27028 D40 -2.05874 -0.00006 0.00000 -0.04545 -0.04457 -2.10330 D41 -0.01131 0.00040 0.00000 -0.03077 -0.03075 -0.04206 D42 0.60139 -0.00038 0.00000 -0.00678 -0.00681 0.59458 D43 -2.71214 -0.00015 0.00000 -0.00286 -0.00288 -2.71502 D44 -2.94166 -0.00032 0.00000 -0.00924 -0.00923 -2.95089 D45 0.02799 -0.00008 0.00000 -0.00533 -0.00530 0.02269 D46 0.22335 0.00005 0.00000 -0.07984 -0.08020 0.14315 D47 -1.68818 -0.00016 0.00000 -0.07330 -0.07503 -1.76321 D48 2.56810 0.00080 0.00000 -0.07203 -0.07154 2.49656 D49 -1.67387 0.00142 0.00000 0.05983 0.06034 -1.61352 D50 1.95791 0.00106 0.00000 0.04438 0.04459 2.00250 D51 0.02057 0.00012 0.00000 -0.01876 -0.01849 0.00207 D52 -2.63084 -0.00024 0.00000 -0.03421 -0.03424 -2.66509 D53 -3.12475 0.00033 0.00000 -0.01429 -0.01410 -3.13885 D54 0.50703 -0.00002 0.00000 -0.02974 -0.02985 0.47718 D55 1.65673 -0.00076 0.00000 -0.02515 -0.02549 1.63124 D56 -0.00006 0.00002 0.00000 0.01075 0.01062 0.01056 D57 -3.13868 -0.00016 0.00000 0.00713 0.00712 -3.13156 D58 -0.03147 -0.00023 0.00000 0.01855 0.01832 -0.01315 D59 -2.69231 -0.00001 0.00000 0.03547 0.03507 -2.65724 D60 2.58567 -0.00015 0.00000 0.03377 0.03388 2.61955 D61 -0.07518 0.00006 0.00000 0.05068 0.05063 -0.02455 D62 1.44992 -0.00027 0.00000 0.06175 0.06042 1.51034 D63 0.03269 0.00025 0.00000 -0.01271 -0.01254 0.02015 D64 -3.10718 -0.00015 0.00000 -0.01186 -0.01212 -3.11929 D65 -2.14156 -0.00025 0.00000 0.04691 0.04588 -2.09568 D66 2.72440 0.00027 0.00000 -0.02755 -0.02709 2.69731 D67 -0.41547 -0.00013 0.00000 -0.02670 -0.02666 -0.44213 D68 -1.57709 0.00033 0.00000 -0.02190 -0.02084 -1.59793 D69 -0.01962 -0.00018 0.00000 0.00085 0.00085 -0.01877 D70 3.12062 0.00013 0.00000 0.00018 0.00051 3.12113 Item Value Threshold Converged? Maximum Force 0.007239 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.169044 0.001800 NO RMS Displacement 0.043787 0.001200 NO Predicted change in Energy=-6.133487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531746 2.413360 0.809251 2 6 0 0.684639 3.089244 0.889521 3 6 0 1.729482 2.612003 1.836024 4 6 0 1.756005 1.099687 1.997724 5 6 0 0.696675 0.398574 1.217440 6 6 0 -0.525800 1.026756 0.984551 7 1 0 2.739018 2.988650 1.513835 8 1 0 0.759317 4.145238 0.582908 9 1 0 -1.439588 2.925834 0.460315 10 1 0 2.771066 0.703242 1.723729 11 1 0 1.601245 0.839077 3.082389 12 1 0 0.775617 -0.700476 1.182748 13 1 0 -1.431879 0.436967 0.784303 14 1 0 1.515413 3.085617 2.835029 15 6 0 2.866880 2.603112 -0.878475 16 6 0 1.433007 2.205742 -0.947313 17 6 0 1.390928 0.803265 -0.797428 18 6 0 2.796042 0.334600 -0.655117 19 8 0 3.657605 1.450374 -0.693466 20 1 0 0.716751 2.814276 -1.504127 21 1 0 0.624757 0.138399 -1.199758 22 8 0 3.331102 -0.754113 -0.521314 23 8 0 3.471448 3.661418 -0.944346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393863 0.000000 3 C 2.491360 1.488396 0.000000 4 C 2.893442 2.516798 1.521167 0.000000 5 C 2.394786 2.710605 2.519643 1.490833 0.000000 6 C 1.397653 2.393333 2.885187 2.497693 1.394021 7 H 3.394893 2.149503 1.124648 2.183722 3.311723 8 H 2.171976 1.102140 2.205069 3.502923 3.800533 9 H 1.099346 2.173306 3.469015 3.988765 3.394687 10 H 3.830058 3.277512 2.177355 1.123651 2.156907 11 H 3.492159 3.272932 2.170976 1.126218 2.119039 12 H 3.397745 3.802136 3.508439 2.205886 1.102427 13 H 2.171863 3.394892 3.978831 3.474794 2.172516 14 H 2.957460 2.115467 1.126121 2.168613 3.241470 15 C 3.799353 2.850318 2.943171 3.430284 3.736661 16 C 2.643648 2.171310 2.828411 3.162424 2.914481 17 C 2.978338 2.927514 3.212665 2.834435 2.169206 18 C 4.188053 3.798946 3.539759 2.950356 2.813877 19 O 4.553698 3.745700 3.386054 3.313845 3.677629 20 H 2.659172 2.409604 3.496162 4.035198 3.639086 21 H 3.247932 3.616096 4.068796 3.525292 2.432223 22 O 5.169612 4.874999 4.410552 3.501865 3.360380 23 O 4.545142 3.384783 3.444731 4.261570 4.797795 6 7 8 9 10 6 C 0.000000 7 H 3.845543 0.000000 8 H 3.396729 2.474579 0.000000 9 H 2.171711 4.309826 2.517371 0.000000 10 H 3.394167 2.295249 4.146799 4.926026 0.000000 11 H 2.993404 2.894054 4.229297 4.525095 1.798025 12 H 2.171704 4.192161 4.882727 4.310356 2.498980 13 H 1.099514 4.943651 4.311981 2.509878 4.314878 14 H 3.439437 1.803376 2.601255 3.794315 2.913308 15 C 4.179239 2.426548 2.992594 4.521302 3.223376 16 C 2.993164 2.894108 2.560680 3.278986 3.344006 17 C 2.626641 3.454734 3.670565 3.754868 2.875938 18 C 3.768584 3.428058 4.494655 5.089130 2.407369 19 O 4.527259 2.842934 4.158305 5.430430 2.680856 20 H 3.306460 3.637041 2.475680 2.919122 4.369866 21 H 2.623769 4.467394 4.387569 3.845406 3.670485 22 O 4.507196 4.301241 5.642432 6.104513 2.734546 23 O 5.161402 2.651740 3.149959 5.160662 4.044745 11 12 13 14 15 11 H 0.000000 12 H 2.580799 0.000000 13 H 3.826582 2.515070 0.000000 14 H 2.261746 4.196646 4.461766 0.000000 15 C 4.516868 4.419923 5.092774 3.981129 0.000000 16 C 4.258471 3.662708 3.786111 3.884210 1.489508 17 C 3.885679 2.561434 3.256423 4.291780 2.329045 18 C 3.956133 2.920831 4.467408 4.624849 2.280582 19 O 4.342739 4.056131 5.395707 4.439965 1.410064 20 H 5.071476 4.424505 3.937655 4.420381 2.249241 21 H 4.447613 2.530377 2.873220 5.075319 3.347409 22 O 4.303178 3.072004 5.080285 5.413437 3.407936 23 O 5.260976 5.551410 6.117837 4.294333 1.220595 16 17 18 19 20 16 C 0.000000 17 C 1.411091 0.000000 18 C 2.333327 1.488034 0.000000 19 O 2.363019 2.359531 1.410217 0.000000 20 H 1.092418 2.235643 3.345603 3.341560 0.000000 21 H 2.234032 1.091299 2.247133 3.343019 2.694702 22 O 3.541890 2.503186 1.220446 2.235175 4.531462 23 O 2.504844 3.538246 3.406984 2.233005 2.935875 21 22 23 21 H 0.000000 22 O 2.929363 0.000000 23 O 4.536578 4.437969 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 -2.335231 0.594331 -0.696524 2 6 0 -1.432299 1.327947 0.071184 3 6 0 -1.015193 0.815286 1.404797 4 6 0 -0.918754 -0.701492 1.468296 5 6 0 -1.311735 -1.376971 0.198699 6 6 0 -2.276702 -0.800297 -0.625668 7 1 0 -0.037436 1.282296 1.706004 8 1 0 -1.317645 2.412986 -0.084568 9 1 0 -2.962252 1.086819 -1.453401 10 1 0 0.120083 -1.006682 1.768741 11 1 0 -1.602856 -1.083899 2.277084 12 1 0 -1.109999 -2.459685 0.149919 13 1 0 -2.864691 -1.417613 -1.320018 14 1 0 -1.781132 1.167310 2.151500 15 6 0 1.395013 1.159936 -0.248799 16 6 0 0.274265 0.688861 -1.109407 17 6 0 0.307936 -0.721648 -1.086865 18 6 0 1.457398 -1.119713 -0.229819 19 8 0 2.080213 0.042350 0.270606 20 1 0 -0.091041 1.309887 -1.930538 21 1 0 -0.046473 -1.383944 -1.878504 22 8 0 1.949302 -2.183290 0.111244 23 8 0 1.823642 2.252825 0.085453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207655 0.8800788 0.6747210 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 470.5165814458 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.016402 0.000394 0.016217 Ang= -2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503272373540E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143301 -0.001038595 -0.000123456 2 6 -0.000494846 0.000401138 -0.000444900 3 6 0.000563596 0.000558895 0.000145982 4 6 -0.000413857 -0.000623747 0.000069547 5 6 0.000623934 -0.000053645 0.000321317 6 6 -0.000272889 0.000907305 0.000218605 7 1 -0.000036187 -0.000643518 0.000595979 8 1 -0.000075527 0.000080680 -0.000003410 9 1 -0.000029349 0.000022779 0.000056413 10 1 0.000123862 -0.000358062 -0.000244583 11 1 -0.000192739 0.000221898 -0.000005537 12 1 0.000025136 0.000039796 -0.000092037 13 1 0.000034339 0.000008264 -0.000102192 14 1 0.000346771 0.000178284 0.000134954 15 6 -0.000374761 -0.000192549 0.000216990 16 6 0.001145354 -0.001332795 -0.000098990 17 6 0.000574067 0.001402169 0.000137735 18 6 0.000080313 0.001119409 0.000062347 19 8 -0.000725410 -0.000255279 -0.000096371 20 1 0.000002707 -0.000044357 -0.000183403 21 1 -0.000573425 -0.000518993 -0.000352494 22 8 -0.000001454 0.000141393 0.000022449 23 8 -0.000186335 -0.000020470 -0.000234946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402169 RMS 0.000450692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130064 RMS 0.000249592 Search for a saddle point. Step number 60 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 31 33 34 36 37 42 43 44 47 48 49 50 52 53 54 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06226 0.00043 0.00522 0.00706 0.01018 Eigenvalues --- 0.01270 0.01446 0.01987 0.02181 0.02346 Eigenvalues --- 0.02787 0.03000 0.03248 0.03512 0.03888 Eigenvalues --- 0.04032 0.04975 0.05318 0.06101 0.07037 Eigenvalues --- 0.07363 0.08136 0.08391 0.08935 0.09586 Eigenvalues --- 0.09729 0.10159 0.10978 0.11304 0.11521 Eigenvalues --- 0.12666 0.13063 0.16468 0.17922 0.18923 Eigenvalues --- 0.19635 0.20608 0.22117 0.25314 0.27837 Eigenvalues --- 0.29700 0.31742 0.32384 0.34068 0.34636 Eigenvalues --- 0.35510 0.36034 0.36658 0.37001 0.37680 Eigenvalues --- 0.38140 0.44171 0.45086 0.47043 0.50913 Eigenvalues --- 0.53099 0.56699 0.63805 0.76249 0.83542 Eigenvalues --- 1.18328 1.21212 2.27002 Eigenvectors required to have negative eigenvalues: D60 D50 A46 D52 D11 1 0.27610 -0.25555 -0.24860 -0.24134 -0.18630 A25 D59 D66 D65 D9 1 0.18624 -0.18283 0.18280 0.17979 -0.17386 RFO step: Lambda0=1.051715326D-07 Lambda=-3.12038076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05033286 RMS(Int)= 0.00209322 Iteration 2 RMS(Cart)= 0.00270050 RMS(Int)= 0.00059413 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00059410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63402 0.00024 0.00000 0.00093 0.00106 2.63508 R2 2.64118 -0.00074 0.00000 -0.00699 -0.00687 2.63431 R3 2.07746 0.00002 0.00000 0.00095 0.00095 2.07842 R4 2.81266 0.00085 0.00000 0.00981 0.00980 2.82246 R5 2.08274 0.00007 0.00000 0.00022 0.00022 2.08297 R6 2.87459 0.00031 0.00000 0.00223 0.00313 2.87772 R7 2.12528 -0.00038 0.00000 -0.00503 -0.00454 2.12073 R8 2.12806 0.00013 0.00000 0.00088 0.00088 2.12894 R9 2.81727 -0.00048 0.00000 -0.00532 -0.00539 2.81187 R10 2.12339 0.00016 0.00000 0.00362 0.00417 2.12757 R11 2.12824 -0.00003 0.00000 0.00125 0.00125 2.12949 R12 2.63432 0.00031 0.00000 0.00464 0.00461 2.63893 R13 2.08329 -0.00003 0.00000 -0.00060 -0.00060 2.08269 R14 2.07778 -0.00001 0.00000 -0.00001 -0.00001 2.07777 R15 4.58551 0.00045 0.00000 -0.10693 -0.10667 4.47884 R16 4.54927 0.00006 0.00000 0.11562 0.11519 4.66445 R17 2.81476 -0.00072 0.00000 -0.00910 -0.00915 2.80561 R18 2.66463 -0.00061 0.00000 0.00000 -0.00094 2.66370 R19 2.30659 -0.00010 0.00000 -0.00010 -0.00010 2.30649 R20 2.66657 -0.00113 0.00000 -0.00950 -0.00949 2.65709 R21 2.06437 0.00007 0.00000 0.00053 0.00053 2.06490 R22 2.81198 -0.00037 0.00000 0.00024 0.00030 2.81228 R23 2.06226 0.00085 0.00000 0.01172 0.01172 2.07398 R24 2.66492 -0.00075 0.00000 -0.00707 -0.00778 2.65714 R25 2.30631 -0.00012 0.00000 0.00046 0.00046 2.30677 A1 2.06023 0.00006 0.00000 0.00415 0.00412 2.06435 A2 2.10934 -0.00004 0.00000 -0.00446 -0.00444 2.10490 A3 2.10111 -0.00002 0.00000 0.00019 0.00026 2.10136 A4 2.08720 -0.00015 0.00000 0.00652 0.00606 2.09325 A5 2.10332 0.00003 0.00000 -0.00131 -0.00124 2.10207 A6 2.02257 0.00012 0.00000 0.00000 0.00027 2.02284 A7 1.98080 -0.00024 0.00000 0.00035 -0.00115 1.97965 A8 1.91833 0.00029 0.00000 0.00209 0.00177 1.92010 A9 1.87113 0.00008 0.00000 0.01726 0.01767 1.88880 A10 1.92597 -0.00008 0.00000 0.00085 0.00254 1.92851 A11 1.90407 0.00013 0.00000 -0.00011 0.00003 1.90410 A12 1.85869 -0.00016 0.00000 -0.02154 -0.02203 1.83666 A13 1.98179 0.00009 0.00000 0.00088 -0.00056 1.98123 A14 1.91835 -0.00003 0.00000 0.01022 0.01075 1.92910 A15 1.90714 0.00004 0.00000 -0.01328 -0.01351 1.89363 A16 1.92660 -0.00006 0.00000 0.00350 0.00408 1.93068 A17 1.87298 -0.00027 0.00000 -0.00561 -0.00456 1.86842 A18 1.85182 0.00023 0.00000 0.00379 0.00318 1.85500 A19 2.09282 0.00003 0.00000 -0.01403 -0.01470 2.07812 A20 2.02020 -0.00001 0.00000 0.00370 0.00377 2.02397 A21 2.10225 -0.00003 0.00000 -0.00258 -0.00263 2.09961 A22 2.06207 0.00017 0.00000 -0.00132 -0.00153 2.06054 A23 2.10113 -0.00011 0.00000 0.00028 0.00040 2.10153 A24 2.10757 -0.00007 0.00000 -0.00039 -0.00031 2.10726 A25 1.85097 0.00027 0.00000 0.04605 0.04553 1.89651 A26 1.60803 0.00050 0.00000 0.00914 0.00879 1.61682 A27 1.60088 -0.00015 0.00000 -0.07784 -0.07924 1.52164 A28 1.51231 -0.00010 0.00000 0.06240 0.06336 1.57567 A29 1.90477 -0.00021 0.00000 -0.00266 -0.00253 1.90224 A30 2.35409 0.00005 0.00000 0.00122 0.00058 2.35468 A31 2.02432 0.00016 0.00000 0.00145 0.00184 2.02617 A32 1.86392 0.00039 0.00000 0.00779 0.00752 1.87144 A33 2.10147 -0.00018 0.00000 0.00244 0.00243 2.10390 A34 2.19968 -0.00019 0.00000 -0.00111 -0.00083 2.19885 A35 1.87029 -0.00026 0.00000 -0.00672 -0.00688 1.86341 A36 2.19851 0.00011 0.00000 -0.00318 -0.00289 2.19562 A37 2.10171 0.00010 0.00000 0.00124 0.00116 2.10287 A38 1.60728 0.00045 0.00000 0.01890 0.01810 1.62538 A39 1.48273 0.00003 0.00000 0.06997 0.06865 1.55138 A40 1.60362 -0.00031 0.00000 -0.06934 -0.06825 1.53537 A41 1.90192 0.00009 0.00000 0.00417 0.00413 1.90604 A42 2.35382 -0.00003 0.00000 -0.00532 -0.00553 2.34829 A43 2.02744 -0.00006 0.00000 0.00115 0.00140 2.02885 A44 1.88366 0.00000 0.00000 -0.00241 -0.00220 1.88146 A45 2.85525 -0.00021 0.00000 -0.13979 -0.14090 2.71435 A46 4.40582 -0.00046 0.00000 0.02694 0.02507 4.43088 D1 -0.60109 0.00001 0.00000 0.01647 0.01686 -0.58422 D2 2.95001 -0.00003 0.00000 0.00194 0.00232 2.95234 D3 2.70911 0.00001 0.00000 0.01716 0.01729 2.72639 D4 -0.02298 -0.00003 0.00000 0.00263 0.00275 -0.02023 D5 -0.00985 0.00001 0.00000 0.00452 0.00447 -0.00538 D6 -2.98407 0.00011 0.00000 0.01413 0.01389 -2.97019 D7 2.96397 0.00000 0.00000 0.00336 0.00357 2.96754 D8 -0.01025 0.00011 0.00000 0.01297 0.01299 0.00274 D9 0.60149 -0.00004 0.00000 -0.07205 -0.07227 0.52922 D10 2.76756 -0.00010 0.00000 -0.06907 -0.06842 2.69914 D11 -1.50220 -0.00011 0.00000 -0.08398 -0.08389 -1.58609 D12 -2.93128 -0.00002 0.00000 -0.05856 -0.05880 -2.99007 D13 -0.76521 -0.00008 0.00000 -0.05557 -0.05494 -0.82015 D14 1.24822 -0.00008 0.00000 -0.07049 -0.07042 1.17780 D15 -0.03900 0.00003 0.00000 0.09824 0.09836 0.05936 D16 2.12863 0.00000 0.00000 0.11139 0.11177 2.24039 D17 -2.12912 0.00028 0.00000 0.11412 0.11383 -2.01529 D18 -2.20092 -0.00011 0.00000 0.09457 0.09492 -2.10599 D19 -0.03328 -0.00014 0.00000 0.10772 0.10833 0.07504 D20 1.99215 0.00014 0.00000 0.11045 0.11039 2.10254 D21 2.04598 0.00006 0.00000 0.12023 0.12008 2.16605 D22 -2.06958 0.00003 0.00000 0.13338 0.13348 -1.93610 D23 -0.04414 0.00031 0.00000 0.13611 0.13554 0.09140 D24 -0.79430 0.00007 0.00000 0.06269 0.06270 -0.73160 D25 1.40327 -0.00010 0.00000 0.06525 0.06432 1.46759 D26 -2.81561 -0.00008 0.00000 0.05307 0.05307 -2.76254 D27 -0.54314 -0.00004 0.00000 -0.08292 -0.08275 -0.62590 D28 2.98407 0.00000 0.00000 -0.04752 -0.04743 2.93664 D29 -2.70630 -0.00002 0.00000 -0.09976 -0.09978 -2.80608 D30 0.82091 0.00001 0.00000 -0.06437 -0.06446 0.75645 D31 1.56629 -0.00011 0.00000 -0.10295 -0.10312 1.46317 D32 -1.18969 -0.00008 0.00000 -0.06756 -0.06780 -1.25748 D33 -1.26032 -0.00011 0.00000 -0.04884 -0.04822 -1.30854 D34 0.64928 -0.00004 0.00000 -0.05775 -0.05638 0.59290 D35 2.71053 -0.00018 0.00000 -0.05099 -0.05063 2.65990 D36 0.68857 0.00007 0.00000 -0.02742 -0.02727 0.66130 D37 2.59817 0.00014 0.00000 -0.03633 -0.03543 2.56274 D38 -1.62377 0.00000 0.00000 -0.02958 -0.02968 -1.65345 D39 2.27028 0.00018 0.00000 -0.07491 -0.07542 2.19486 D40 -2.10330 0.00025 0.00000 -0.08382 -0.08358 -2.18689 D41 -0.04206 0.00010 0.00000 -0.07707 -0.07783 -0.11989 D42 0.59458 0.00015 0.00000 0.02952 0.02907 0.62366 D43 -2.71502 0.00004 0.00000 0.01993 0.01970 -2.69533 D44 -2.95089 0.00011 0.00000 -0.00634 -0.00656 -2.95744 D45 0.02269 0.00000 0.00000 -0.01593 -0.01594 0.00676 D46 0.14315 -0.00033 0.00000 -0.08389 -0.08501 0.05813 D47 -1.76321 -0.00014 0.00000 -0.07775 -0.07928 -1.84249 D48 2.49656 -0.00030 0.00000 -0.08345 -0.08236 2.41420 D49 -1.61352 0.00017 0.00000 0.06520 0.06677 -1.54676 D50 2.00250 0.00018 0.00000 0.04861 0.04966 2.05215 D51 0.00207 0.00018 0.00000 -0.01425 -0.01421 -0.01214 D52 -2.66509 0.00019 0.00000 -0.03084 -0.03132 -2.69641 D53 -3.13885 -0.00019 0.00000 -0.03195 -0.03153 3.11280 D54 0.47718 -0.00018 0.00000 -0.04855 -0.04864 0.42853 D55 1.63124 0.00026 0.00000 -0.01015 -0.01083 1.62041 D56 0.01056 -0.00021 0.00000 0.00745 0.00726 0.01782 D57 -3.13156 0.00008 0.00000 0.02141 0.02091 -3.11065 D58 -0.01315 -0.00007 0.00000 0.01489 0.01494 0.00179 D59 -2.65724 0.00004 0.00000 0.03235 0.03192 -2.62533 D60 2.61955 -0.00007 0.00000 0.03417 0.03459 2.65414 D61 -0.02455 0.00004 0.00000 0.05162 0.05157 0.02703 D62 1.51034 0.00013 0.00000 0.06962 0.06805 1.57840 D63 0.02015 -0.00005 0.00000 -0.01087 -0.01099 0.00915 D64 -3.11929 0.00014 0.00000 -0.01026 -0.01069 -3.12998 D65 -2.09568 0.00004 0.00000 0.05200 0.05095 -2.04473 D66 2.69731 -0.00014 0.00000 -0.02849 -0.02810 2.66922 D67 -0.44213 0.00005 0.00000 -0.02788 -0.02779 -0.46992 D68 -1.59793 -0.00032 0.00000 -0.04187 -0.04064 -1.63857 D69 -0.01877 0.00016 0.00000 0.00183 0.00203 -0.01673 D70 3.12113 0.00001 0.00000 0.00133 0.00178 3.12291 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.230742 0.001800 NO RMS Displacement 0.050726 0.001200 NO Predicted change in Energy=-2.137017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523639 2.414885 0.820272 2 6 0 0.697793 3.082893 0.899606 3 6 0 1.763552 2.580938 1.817746 4 6 0 1.727269 1.072012 2.019765 5 6 0 0.689700 0.388195 1.201276 6 6 0 -0.530416 1.029889 0.978445 7 1 0 2.772656 2.903677 1.447638 8 1 0 0.774798 4.142631 0.606352 9 1 0 -1.428610 2.940929 0.482671 10 1 0 2.742138 0.623570 1.828715 11 1 0 1.487254 0.861676 3.100510 12 1 0 0.755673 -0.711121 1.158870 13 1 0 -1.439671 0.449780 0.764787 14 1 0 1.637516 3.089476 2.815096 15 6 0 2.838221 2.636228 -0.906413 16 6 0 1.419379 2.203069 -0.965493 17 6 0 1.402570 0.807568 -0.794239 18 6 0 2.817667 0.378606 -0.626261 19 8 0 3.653513 1.507735 -0.685767 20 1 0 0.681702 2.791199 -1.516786 21 1 0 0.657729 0.118388 -1.212270 22 8 0 3.372671 -0.695600 -0.458526 23 8 0 3.418519 3.704224 -1.017571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394426 0.000000 3 C 2.500754 1.493581 0.000000 4 C 2.882477 2.521551 1.522822 0.000000 5 C 2.392661 2.711544 2.518198 1.487979 0.000000 6 C 1.394016 2.393645 2.893522 2.486616 1.396462 7 H 3.390879 2.153489 1.122243 2.185214 3.275218 8 H 2.171821 1.102258 2.209976 3.511928 3.802232 9 H 1.099850 2.171539 3.478782 3.976818 3.394125 10 H 3.858894 3.330294 2.188388 1.125860 2.159070 11 H 3.414035 3.225063 2.162796 1.126880 2.113615 12 H 3.394584 3.803302 3.505366 2.205607 1.102110 13 H 2.168832 3.394144 3.988884 3.462896 2.174519 14 H 3.017447 2.133595 1.126588 2.170430 3.286288 15 C 3.785834 2.835956 2.928995 3.499072 3.756615 16 C 2.647478 2.184804 2.829781 3.207156 2.919091 17 C 2.983353 2.922828 3.177674 2.844991 2.160124 18 C 4.171716 3.759695 3.454649 2.944696 2.805036 19 O 4.532071 3.705511 3.315312 3.349653 3.687613 20 H 2.656370 2.433987 3.511939 4.068907 3.627996 21 H 3.286450 3.640043 4.058078 3.535444 2.428790 22 O 5.147006 4.824572 4.301904 3.460307 3.335849 23 O 4.536593 3.385849 3.469829 4.360537 4.833818 6 7 8 9 10 6 C 0.000000 7 H 3.826422 0.000000 8 H 3.395762 2.496839 0.000000 9 H 2.169014 4.310822 2.512846 0.000000 10 H 3.405533 2.311934 4.212883 4.957532 0.000000 11 H 2.932992 2.924724 4.182474 4.436061 1.802468 12 H 2.172025 4.149503 4.885136 4.308806 2.485183 13 H 1.099510 4.922559 4.308843 2.507097 4.318526 14 H 3.509289 1.786897 2.594604 3.855308 2.876426 15 C 4.180996 2.370103 2.969077 4.497583 3.397197 16 C 2.992816 2.854017 2.578387 3.279125 3.471614 17 C 2.632161 3.361074 3.671294 3.767932 2.950963 18 C 3.769471 3.267885 4.456516 5.081939 2.468323 19 O 4.528046 2.697403 4.110869 5.408075 2.816908 20 H 3.285974 3.629401 2.518482 2.910957 4.487358 21 H 2.653631 4.393844 4.417649 3.897740 3.721231 22 O 4.502919 4.116828 5.593870 6.096105 2.714636 23 O 5.170130 2.671193 3.133462 5.131083 4.248443 11 12 13 14 15 11 H 0.000000 12 H 2.603626 0.000000 13 H 3.767247 2.514463 0.000000 14 H 2.251029 4.238545 4.543219 0.000000 15 C 4.585802 4.450522 5.086632 3.936592 0.000000 16 C 4.282093 3.666869 3.773865 3.889235 1.484665 17 C 3.896045 2.557250 3.261427 4.276634 2.327590 18 C 3.986500 2.937008 4.479398 4.537016 2.275031 19 O 4.409758 4.089436 5.400361 4.338454 1.409568 20 H 5.068668 4.408044 3.897184 4.446094 2.246585 21 H 4.454286 2.513957 2.901320 5.099708 3.344789 22 O 4.318176 3.076506 5.095785 5.296617 3.404015 23 O 5.363624 5.596689 6.113119 4.270740 1.220540 16 17 18 19 20 16 C 0.000000 17 C 1.406071 0.000000 18 C 2.323565 1.488194 0.000000 19 O 2.356500 2.359818 1.406099 0.000000 20 H 1.092697 2.230811 3.343050 3.342085 0.000000 21 H 2.233139 1.097501 2.253098 3.343982 2.690209 22 O 3.531947 2.500702 1.220689 2.232755 4.529789 23 O 2.500548 3.536177 3.402042 2.233804 2.927969 21 22 23 21 H 0.000000 22 O 2.932851 0.000000 23 O 4.529691 4.435435 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 -2.300918 0.724998 -0.654477 2 6 0 -1.359375 1.371684 0.145347 3 6 0 -0.935239 0.759830 1.440154 4 6 0 -0.987325 -0.762096 1.436384 5 6 0 -1.372808 -1.339711 0.120389 6 6 0 -2.311709 -0.668927 -0.666134 7 1 0 0.092368 1.117147 1.715431 8 1 0 -1.197485 2.457828 0.050181 9 1 0 -2.906726 1.292307 -1.376161 10 1 0 -0.007102 -1.191565 1.786067 11 1 0 -1.762607 -1.095132 2.183301 12 1 0 -1.230451 -2.427034 0.010351 13 1 0 -2.923896 -1.214632 -1.398497 14 1 0 -1.611653 1.149770 2.252320 15 6 0 1.440210 1.124721 -0.234095 16 6 0 0.308569 0.710155 -1.101132 17 6 0 0.282885 -0.695662 -1.108439 18 6 0 1.402541 -1.149991 -0.239717 19 8 0 2.069438 -0.026793 0.280657 20 1 0 -0.044720 1.362929 -1.903042 21 1 0 -0.074279 -1.326961 -1.932093 22 8 0 1.839202 -2.239826 0.094452 23 8 0 1.924556 2.194786 0.097699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204591 0.8830278 0.6772834 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 470.7415861050 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.016739 0.000171 0.020647 Ang= -3.05 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) = -0.501047083156E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.000866995 0.003589265 -0.000067596 2 6 0.001618207 -0.001376830 0.002342912 3 6 -0.001741712 0.000932155 -0.001181490 4 6 0.001960832 0.001238801 0.001097581 5 6 -0.002807626 -0.000177236 0.000556440 6 6 0.000827112 -0.003153025 -0.001180311 7 1 0.001347414 -0.000485340 -0.000637812 8 1 0.000274758 -0.000396364 -0.000125065 9 1 0.000006434 -0.000000555 0.000186154 10 1 -0.001394449 0.001214514 -0.000810298 11 1 0.000343140 -0.000788045 0.000024619 12 1 0.000405654 -0.000115182 -0.000513816 13 1 -0.000044612 -0.000104151 0.000115885 14 1 -0.001788054 -0.000154735 -0.000598916 15 6 0.001398400 0.001827676 -0.001707192 16 6 -0.003873264 0.004205420 0.000164575 17 6 -0.002009477 -0.005257798 -0.000888852 18 6 -0.000279968 -0.003868484 0.000579816 19 8 0.002027744 0.001041122 0.000198707 20 1 0.000096982 0.000176227 0.000216884 21 1 0.002092349 0.001712263 0.001710042 22 8 0.000467238 -0.000324121 0.000077896 23 8 0.000205901 0.000264424 0.000439836 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257798 RMS 0.001580411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004303178 RMS 0.000839818 Search for a saddle point. Step number 61 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 41 42 44 45 46 47 48 49 50 51 52 54 55 56 57 58 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06670 0.00142 0.00340 0.00508 0.00870 Eigenvalues --- 0.01002 0.01393 0.01978 0.02226 0.02374 Eigenvalues --- 0.02758 0.02955 0.03208 0.03556 0.03815 Eigenvalues --- 0.04052 0.04956 0.05290 0.06235 0.07135 Eigenvalues --- 0.07181 0.08132 0.08427 0.08893 0.09673 Eigenvalues --- 0.09888 0.10251 0.10970 0.11293 0.11505 Eigenvalues --- 0.12403 0.12814 0.16497 0.17879 0.18856 Eigenvalues --- 0.19553 0.20489 0.22164 0.24982 0.27739 Eigenvalues --- 0.29823 0.31675 0.32437 0.34081 0.34528 Eigenvalues --- 0.35505 0.36016 0.36653 0.37012 0.37721 Eigenvalues --- 0.38144 0.44116 0.44999 0.46998 0.50744 Eigenvalues --- 0.52672 0.56292 0.63693 0.76181 0.83145 Eigenvalues --- 1.18321 1.21151 2.16535 Eigenvectors required to have negative eigenvalues: D60 D50 D52 A46 A25 1 0.28678 -0.26364 -0.25292 -0.24112 0.18980 D66 D59 D11 D65 D9 1 0.18574 -0.18533 -0.18519 0.17425 -0.16978 RFO step: Lambda0=1.064505169D-06 Lambda=-5.83108792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02025991 RMS(Int)= 0.00070458 Iteration 2 RMS(Cart)= 0.00095237 RMS(Int)= 0.00025099 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00025099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63508 -0.00080 0.00000 -0.00029 -0.00026 2.63482 R2 2.63431 0.00294 0.00000 0.00462 0.00466 2.63897 R3 2.07842 -0.00006 0.00000 -0.00060 -0.00060 2.07781 R4 2.82246 -0.00341 0.00000 -0.00700 -0.00701 2.81545 R5 2.08297 -0.00033 0.00000 -0.00015 -0.00015 2.08281 R6 2.87772 -0.00023 0.00000 -0.00187 -0.00168 2.87603 R7 2.12073 0.00139 0.00000 0.00254 0.00273 2.12346 R8 2.12894 -0.00040 0.00000 -0.00069 -0.00069 2.12825 R9 2.81187 0.00158 0.00000 0.00322 0.00320 2.81507 R10 2.12757 -0.00099 0.00000 -0.00439 -0.00409 2.12347 R11 2.12949 0.00010 0.00000 -0.00120 -0.00120 2.12829 R12 2.63893 -0.00092 0.00000 -0.00344 -0.00343 2.63550 R13 2.08269 0.00016 0.00000 0.00026 0.00026 2.08294 R14 2.07777 0.00007 0.00000 -0.00006 -0.00006 2.07771 R15 4.47884 -0.00023 0.00000 0.09495 0.09473 4.57357 R16 4.66445 -0.00065 0.00000 -0.07284 -0.07279 4.59167 R17 2.80561 0.00257 0.00000 0.00557 0.00548 2.81109 R18 2.66370 0.00210 0.00000 0.00066 0.00063 2.66433 R19 2.30649 0.00029 0.00000 0.00008 0.00008 2.30656 R20 2.65709 0.00430 0.00000 0.00693 0.00683 2.66392 R21 2.06490 -0.00008 0.00000 -0.00037 -0.00037 2.06453 R22 2.81228 0.00107 0.00000 0.00087 0.00089 2.81317 R23 2.07398 -0.00315 0.00000 -0.00847 -0.00847 2.06551 R24 2.65714 0.00253 0.00000 0.00598 0.00581 2.66295 R25 2.30677 0.00051 0.00000 -0.00035 -0.00035 2.30642 A1 2.06435 -0.00011 0.00000 -0.00221 -0.00223 2.06212 A2 2.10490 0.00007 0.00000 0.00243 0.00243 2.10734 A3 2.10136 0.00004 0.00000 -0.00029 -0.00028 2.10108 A4 2.09325 0.00061 0.00000 -0.00331 -0.00345 2.08980 A5 2.10207 -0.00007 0.00000 0.00069 0.00072 2.10279 A6 2.02284 -0.00048 0.00000 -0.00026 -0.00019 2.02266 A7 1.97965 0.00075 0.00000 0.00204 0.00166 1.98130 A8 1.92010 -0.00048 0.00000 0.00428 0.00454 1.92464 A9 1.88880 -0.00062 0.00000 -0.01377 -0.01368 1.87512 A10 1.92851 -0.00021 0.00000 -0.00848 -0.00826 1.92025 A11 1.90410 -0.00021 0.00000 0.00091 0.00100 1.90511 A12 1.83666 0.00076 0.00000 0.01592 0.01565 1.85231 A13 1.98123 -0.00020 0.00000 0.00067 0.00034 1.98157 A14 1.92910 0.00002 0.00000 -0.00791 -0.00805 1.92105 A15 1.89363 0.00011 0.00000 0.01135 0.01069 1.90432 A16 1.93068 -0.00009 0.00000 -0.00642 -0.00602 1.92466 A17 1.86842 0.00067 0.00000 0.00438 0.00531 1.87373 A18 1.85500 -0.00050 0.00000 -0.00127 -0.00161 1.85339 A19 2.07812 -0.00018 0.00000 0.00942 0.00916 2.08728 A20 2.02397 0.00014 0.00000 -0.00152 -0.00155 2.02242 A21 2.09961 0.00030 0.00000 0.00274 0.00266 2.10228 A22 2.06054 -0.00061 0.00000 0.00089 0.00085 2.06139 A23 2.10153 0.00044 0.00000 -0.00017 -0.00014 2.10138 A24 2.10726 0.00022 0.00000 0.00047 0.00048 2.10774 A25 1.89651 -0.00054 0.00000 -0.02826 -0.02747 1.86904 A26 1.61682 -0.00113 0.00000 -0.01009 -0.01011 1.60671 A27 1.52164 -0.00019 0.00000 0.01203 0.01162 1.53327 A28 1.57567 0.00051 0.00000 -0.00583 -0.00561 1.57005 A29 1.90224 0.00033 0.00000 0.00079 0.00092 1.90315 A30 2.35468 -0.00006 0.00000 -0.00013 -0.00020 2.35447 A31 2.02617 -0.00025 0.00000 -0.00055 -0.00063 2.02554 A32 1.87144 -0.00118 0.00000 -0.00351 -0.00361 1.86784 A33 2.10390 0.00039 0.00000 -0.00147 -0.00149 2.10242 A34 2.19885 0.00075 0.00000 0.00014 0.00022 2.19907 A35 1.86341 0.00080 0.00000 0.00343 0.00346 1.86687 A36 2.19562 -0.00007 0.00000 0.00221 0.00222 2.19784 A37 2.10287 -0.00049 0.00000 -0.00212 -0.00214 2.10074 A38 1.62538 -0.00131 0.00000 -0.01825 -0.01835 1.60703 A39 1.55138 0.00014 0.00000 -0.00675 -0.00681 1.54457 A40 1.53537 0.00077 0.00000 0.02274 0.02286 1.55823 A41 1.90604 -0.00034 0.00000 -0.00287 -0.00284 1.90320 A42 2.34829 0.00015 0.00000 0.00465 0.00457 2.35286 A43 2.02885 0.00019 0.00000 -0.00178 -0.00173 2.02712 A44 1.88146 0.00039 0.00000 0.00208 0.00198 1.88345 A45 2.71435 0.00107 0.00000 0.06474 0.06452 2.77887 A46 4.43088 0.00044 0.00000 -0.02860 -0.02996 4.40093 D1 -0.58422 -0.00011 0.00000 -0.01354 -0.01343 -0.59766 D2 2.95234 -0.00018 0.00000 -0.00510 -0.00500 2.94733 D3 2.72639 -0.00011 0.00000 -0.01295 -0.01292 2.71347 D4 -0.02023 -0.00019 0.00000 -0.00451 -0.00449 -0.02472 D5 -0.00538 0.00015 0.00000 0.00591 0.00589 0.00051 D6 -2.97019 -0.00016 0.00000 -0.00172 -0.00181 -2.97199 D7 2.96754 0.00016 0.00000 0.00559 0.00565 2.97319 D8 0.00274 -0.00015 0.00000 -0.00204 -0.00204 0.00070 D9 0.52922 -0.00007 0.00000 0.03704 0.03700 0.56622 D10 2.69914 -0.00017 0.00000 0.03068 0.03086 2.73000 D11 -1.58609 0.00015 0.00000 0.04428 0.04425 -1.54184 D12 -2.99007 0.00007 0.00000 0.02922 0.02919 -2.96089 D13 -0.82015 -0.00003 0.00000 0.02287 0.02304 -0.79711 D14 1.17780 0.00029 0.00000 0.03646 0.03644 1.21424 D15 0.05936 0.00011 0.00000 -0.04951 -0.04949 0.00987 D16 2.24039 -0.00015 0.00000 -0.06382 -0.06352 2.17688 D17 -2.01529 -0.00067 0.00000 -0.06316 -0.06378 -2.07907 D18 -2.10599 0.00035 0.00000 -0.05009 -0.05030 -2.15630 D19 0.07504 0.00009 0.00000 -0.06440 -0.06433 0.01071 D20 2.10254 -0.00043 0.00000 -0.06374 -0.06459 2.03795 D21 2.16605 -0.00033 0.00000 -0.06507 -0.06510 2.10096 D22 -1.93610 -0.00059 0.00000 -0.07938 -0.07912 -2.01522 D23 0.09140 -0.00111 0.00000 -0.07871 -0.07938 0.01202 D24 -0.73160 0.00017 0.00000 -0.00553 -0.00562 -0.73723 D25 1.46759 0.00064 0.00000 -0.00592 -0.00617 1.46142 D26 -2.76254 0.00071 0.00000 -0.00013 -0.00037 -2.76290 D27 -0.62590 0.00016 0.00000 0.04425 0.04432 -0.58157 D28 2.93664 -0.00053 0.00000 0.01767 0.01773 2.95437 D29 -2.80608 0.00037 0.00000 0.05937 0.05946 -2.74662 D30 0.75645 -0.00032 0.00000 0.03279 0.03286 0.78932 D31 1.46317 0.00063 0.00000 0.06174 0.06152 1.52469 D32 -1.25748 -0.00006 0.00000 0.03516 0.03493 -1.22255 D33 -1.30854 -0.00001 0.00000 0.00421 0.00431 -1.30423 D34 0.59290 -0.00037 0.00000 0.00219 0.00232 0.59522 D35 2.65990 0.00002 0.00000 0.00277 0.00290 2.66280 D36 0.66130 -0.00040 0.00000 -0.00238 -0.00215 0.65915 D37 2.56274 -0.00076 0.00000 -0.00439 -0.00413 2.55861 D38 -1.65345 -0.00037 0.00000 -0.00382 -0.00355 -1.65700 D39 2.19486 -0.00036 0.00000 0.05277 0.05221 2.24707 D40 -2.18689 -0.00072 0.00000 0.05076 0.05023 -2.13666 D41 -0.11989 -0.00033 0.00000 0.05134 0.05081 -0.06908 D42 0.62366 -0.00075 0.00000 -0.02165 -0.02181 0.60185 D43 -2.69533 -0.00041 0.00000 -0.01406 -0.01415 -2.70948 D44 -2.95744 -0.00007 0.00000 0.00516 0.00509 -2.95235 D45 0.00676 0.00027 0.00000 0.01275 0.01275 0.01950 D46 0.05813 0.00021 0.00000 0.00585 0.00577 0.06390 D47 -1.84249 -0.00015 0.00000 0.00431 0.00420 -1.83829 D48 2.41420 0.00013 0.00000 0.00478 0.00479 2.41898 D49 -1.54676 0.00009 0.00000 -0.01021 -0.00983 -1.55659 D50 2.05215 0.00001 0.00000 -0.00082 -0.00052 2.05163 D51 -0.01214 -0.00049 0.00000 -0.00091 -0.00097 -0.01311 D52 -2.69641 -0.00057 0.00000 0.00847 0.00833 -2.68808 D53 3.11280 0.00050 0.00000 0.00815 0.00823 3.12103 D54 0.42853 0.00042 0.00000 0.01754 0.01753 0.44607 D55 1.62041 -0.00072 0.00000 -0.00323 -0.00337 1.61704 D56 0.01782 0.00055 0.00000 0.00335 0.00336 0.02118 D57 -3.11065 -0.00024 0.00000 -0.00380 -0.00389 -3.11454 D58 0.00179 0.00024 0.00000 -0.00174 -0.00166 0.00013 D59 -2.62533 -0.00012 0.00000 -0.00799 -0.00801 -2.63334 D60 2.65414 0.00016 0.00000 -0.01241 -0.01229 2.64185 D61 0.02703 -0.00020 0.00000 -0.01866 -0.01865 0.00838 D62 1.57840 -0.00025 0.00000 -0.00984 -0.00995 1.56845 D63 0.00915 0.00008 0.00000 0.00383 0.00375 0.01290 D64 -3.12998 -0.00044 0.00000 0.00440 0.00433 -3.12565 D65 -2.04473 0.00021 0.00000 -0.00257 -0.00260 -2.04733 D66 2.66922 0.00054 0.00000 0.01109 0.01109 2.68031 D67 -0.46992 0.00002 0.00000 0.01166 0.01168 -0.45824 D68 -1.63857 0.00095 0.00000 0.01726 0.01739 -1.62118 D69 -0.01673 -0.00039 0.00000 -0.00441 -0.00437 -0.02110 D70 3.12291 0.00003 0.00000 -0.00485 -0.00482 3.11809 Item Value Threshold Converged? Maximum Force 0.004303 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.115266 0.001800 NO RMS Displacement 0.020119 0.001200 NO Predicted change in Energy=-3.146947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522155 2.423401 0.814408 2 6 0 0.703074 3.083856 0.895971 3 6 0 1.750317 2.585682 1.831292 4 6 0 1.731504 1.075022 2.015215 5 6 0 0.678439 0.391247 1.213579 6 6 0 -0.535209 1.036550 0.977621 7 1 0 2.767682 2.919059 1.489966 8 1 0 0.789610 4.140721 0.595403 9 1 0 -1.423648 2.951562 0.471881 10 1 0 2.742195 0.645081 1.777854 11 1 0 1.535936 0.837923 3.098711 12 1 0 0.743976 -0.708241 1.171403 13 1 0 -1.446705 0.459811 0.764553 14 1 0 1.576520 3.081424 2.827490 15 6 0 2.841376 2.631970 -0.912048 16 6 0 1.418833 2.199386 -0.957812 17 6 0 1.407345 0.800187 -0.786578 18 6 0 2.824257 0.369517 -0.634882 19 8 0 3.658805 1.503193 -0.698756 20 1 0 0.679376 2.784915 -1.509105 21 1 0 0.660435 0.110959 -1.188798 22 8 0 3.385145 -0.703040 -0.477862 23 8 0 3.420878 3.700663 -1.021084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394288 0.000000 3 C 2.494898 1.489872 0.000000 4 C 2.887740 2.519085 1.521931 0.000000 5 C 2.393829 2.711388 2.519134 1.489669 0.000000 6 C 1.396483 2.394050 2.890016 2.493205 1.394645 7 H 3.394861 2.154668 1.123688 2.179454 3.291072 8 H 2.172067 1.102177 2.206473 3.507355 3.801718 9 H 1.099531 2.172626 3.472164 3.982244 3.394717 10 H 3.840135 3.298993 2.180049 1.123694 2.154513 11 H 3.459411 3.254218 2.169556 1.126244 2.118618 12 H 3.396722 3.802307 3.506866 2.206187 1.102247 13 H 2.170937 3.394766 3.984747 3.470397 2.173146 14 H 2.981599 2.119829 1.126222 2.170128 3.263175 15 C 3.786488 2.836454 2.952704 3.496394 3.770600 16 C 2.637874 2.175112 2.835173 3.193877 2.921043 17 C 2.986796 2.922689 3.187297 2.833842 2.167756 18 C 4.185373 3.769690 3.485218 2.952094 2.832281 19 O 4.540581 3.711872 3.348918 3.356108 3.711608 20 H 2.640659 2.423699 3.513525 4.056050 3.625281 21 H 3.280052 3.631281 4.053769 3.513163 2.418740 22 O 5.168326 4.839577 4.338266 3.480154 3.374122 23 O 4.532983 3.382604 3.488553 4.355122 4.844267 6 7 8 9 10 6 C 0.000000 7 H 3.836069 0.000000 8 H 3.396632 2.491078 0.000000 9 H 2.170799 4.313329 2.515525 0.000000 10 H 3.396322 2.292271 4.174959 4.937578 0.000000 11 H 2.971215 2.904546 4.210942 4.486296 1.799143 12 H 2.172133 4.165834 4.883267 4.310695 2.488402 13 H 1.099478 4.933070 4.310315 2.508987 4.313698 14 H 3.473172 1.798387 2.592981 3.816644 2.897638 15 C 4.185396 2.420232 2.959473 4.495312 3.345614 16 C 2.986029 2.885991 2.564601 3.269479 3.413359 17 C 2.634726 3.394523 3.667511 3.771824 2.895201 18 C 3.785645 3.319388 4.458180 5.092797 2.429807 19 O 4.540677 2.754865 4.106542 5.412901 2.776712 20 H 3.273500 3.656972 2.505856 2.893923 4.431502 21 H 2.641904 4.416072 4.408973 3.894905 3.663337 22 O 4.529215 4.168118 5.599172 6.114133 2.705378 23 O 5.171358 2.709786 3.119336 5.124406 4.198957 11 12 13 14 15 11 H 0.000000 12 H 2.594675 0.000000 13 H 3.806233 2.515742 0.000000 14 H 2.260201 4.218687 4.502050 0.000000 15 C 4.583554 4.460590 5.090865 3.973161 0.000000 16 C 4.280500 3.666509 3.768816 3.889906 1.487566 17 C 3.887599 2.559122 3.266109 4.277166 2.329724 18 C 3.977297 2.958344 4.495297 4.571575 2.279431 19 O 4.401127 4.109035 5.412593 4.388751 1.409901 20 H 5.075080 4.403571 3.885339 4.438337 2.248135 21 H 4.435957 2.499724 2.894360 5.078725 3.344935 22 O 4.311151 3.113821 5.122753 5.340285 3.406830 23 O 5.359198 5.604573 6.114327 4.312381 1.220580 16 17 18 19 20 16 C 0.000000 17 C 1.409685 0.000000 18 C 2.329790 1.488666 0.000000 19 O 2.359930 2.360297 1.409174 0.000000 20 H 1.092503 2.234084 3.346480 3.343123 0.000000 21 H 2.233842 1.093020 2.248512 3.341958 2.693139 22 O 3.538477 2.503336 1.220504 2.234088 4.533264 23 O 2.503202 3.538653 3.406118 2.233691 2.931312 21 22 23 21 H 0.000000 22 O 2.931224 0.000000 23 O 4.531462 4.437225 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 -2.305731 0.707566 -0.663734 2 6 0 -1.370881 1.358913 0.139909 3 6 0 -0.968075 0.756549 1.441686 4 6 0 -0.978557 -0.765335 1.435841 5 6 0 -1.376569 -1.352433 0.125872 6 6 0 -2.308764 -0.688892 -0.671474 7 1 0 0.045355 1.133136 1.747980 8 1 0 -1.208777 2.444640 0.041352 9 1 0 -2.910702 1.269040 -1.390182 10 1 0 0.025955 -1.159051 1.749897 11 1 0 -1.714270 -1.131937 2.205748 12 1 0 -1.222278 -2.438556 0.018734 13 1 0 -2.915508 -1.239902 -1.404346 14 1 0 -1.689168 1.128059 2.222954 15 6 0 1.431851 1.137434 -0.235736 16 6 0 0.296598 0.707108 -1.095313 17 6 0 0.291378 -0.702567 -1.096743 18 6 0 1.424473 -1.141984 -0.237013 19 8 0 2.078505 -0.005118 0.278300 20 1 0 -0.063383 1.351376 -1.900854 21 1 0 -0.067073 -1.341752 -1.907698 22 8 0 1.883137 -2.223110 0.095291 23 8 0 1.901546 2.214077 0.095992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203652 0.8782454 0.6738532 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 470.3730003422 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001110 0.000798 -0.005270 Ang= 0.62 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) = -0.504077647328E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.000234902 0.000570830 -0.000127606 2 6 0.000026389 -0.000187898 0.000260995 3 6 -0.000051747 0.000136487 -0.000065038 4 6 0.000143882 -0.000054195 0.000140166 5 6 -0.000361594 0.000088953 0.000435114 6 6 0.000213961 -0.000478394 -0.000033297 7 1 0.000190262 0.000042734 -0.000301092 8 1 0.000030281 -0.000019212 -0.000003171 9 1 -0.000004925 0.000005613 0.000007081 10 1 0.000163540 -0.000013400 -0.000332215 11 1 -0.000140862 -0.000062967 -0.000015907 12 1 0.000076305 0.000011749 -0.000085057 13 1 -0.000014295 -0.000004900 0.000011684 14 1 -0.000260628 -0.000008183 -0.000063862 15 6 0.000350400 0.000213797 -0.000004756 16 6 -0.000437831 0.000157788 0.000117592 17 6 -0.000099211 -0.000445572 -0.000503314 18 6 -0.000282659 -0.000090640 0.000455652 19 8 0.000135923 0.000057504 -0.000138167 20 1 0.000048294 0.000040313 -0.000056230 21 1 0.000168842 0.000095279 0.000048566 22 8 0.000032433 0.000017784 0.000035890 23 8 -0.000161662 -0.000073469 0.000216973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570830 RMS 0.000204182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442494 RMS 0.000106451 Search for a saddle point. Step number 62 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 34 36 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06544 0.00130 0.00517 0.00727 0.00910 Eigenvalues --- 0.01282 0.01425 0.01936 0.02232 0.02378 Eigenvalues --- 0.02676 0.02942 0.03201 0.03457 0.03802 Eigenvalues --- 0.04012 0.04901 0.05171 0.06262 0.07055 Eigenvalues --- 0.07144 0.08131 0.08242 0.08884 0.09628 Eigenvalues --- 0.09838 0.10221 0.10977 0.11291 0.11465 Eigenvalues --- 0.12343 0.12815 0.16523 0.17904 0.18864 Eigenvalues --- 0.19598 0.20510 0.22135 0.25164 0.27776 Eigenvalues --- 0.29881 0.31788 0.32491 0.34080 0.34544 Eigenvalues --- 0.35504 0.36037 0.36655 0.37033 0.37728 Eigenvalues --- 0.38178 0.44107 0.45078 0.47006 0.50714 Eigenvalues --- 0.52716 0.56418 0.63750 0.76196 0.83147 Eigenvalues --- 1.18322 1.21146 2.21748 Eigenvectors required to have negative eigenvalues: D60 D50 A46 D52 A25 1 0.28517 -0.25867 -0.24915 -0.24910 0.19389 D11 D59 D66 D65 D9 1 -0.19088 -0.18226 0.18120 0.17659 -0.17148 RFO step: Lambda0=2.306354171D-07 Lambda=-1.37006051D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490806 RMS(Int)= 0.00001751 Iteration 2 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 -0.00024 0.00000 -0.00010 -0.00010 2.63472 R2 2.63897 0.00044 0.00000 0.00073 0.00073 2.63970 R3 2.07781 0.00000 0.00000 -0.00008 -0.00008 2.07773 R4 2.81545 -0.00035 0.00000 -0.00058 -0.00058 2.81487 R5 2.08281 -0.00002 0.00000 0.00009 0.00009 2.08290 R6 2.87603 0.00011 0.00000 -0.00012 -0.00012 2.87592 R7 2.12346 0.00012 0.00000 0.00114 0.00114 2.12460 R8 2.12825 -0.00002 0.00000 -0.00024 -0.00024 2.12801 R9 2.81507 -0.00011 0.00000 -0.00008 -0.00008 2.81499 R10 2.12347 0.00012 0.00000 0.00022 0.00022 2.12369 R11 2.12829 0.00002 0.00000 -0.00016 -0.00016 2.12813 R12 2.63550 -0.00020 0.00000 -0.00025 -0.00025 2.63525 R13 2.08294 0.00000 0.00000 0.00002 0.00002 2.08296 R14 2.07771 0.00001 0.00000 -0.00001 -0.00001 2.07770 R15 4.57357 -0.00016 0.00000 -0.00234 -0.00234 4.57124 R16 4.59167 -0.00002 0.00000 -0.02183 -0.02183 4.56984 R17 2.81109 0.00033 0.00000 0.00083 0.00083 2.81192 R18 2.66433 0.00006 0.00000 -0.00009 -0.00009 2.66423 R19 2.30656 -0.00016 0.00000 0.00002 0.00002 2.30658 R20 2.66392 0.00025 0.00000 0.00077 0.00077 2.66469 R21 2.06453 0.00002 0.00000 0.00005 0.00005 2.06458 R22 2.81317 0.00001 0.00000 -0.00058 -0.00058 2.81259 R23 2.06551 -0.00019 0.00000 -0.00095 -0.00095 2.06456 R24 2.66295 0.00019 0.00000 0.00083 0.00083 2.66378 R25 2.30642 0.00000 0.00000 0.00003 0.00003 2.30644 A1 2.06212 -0.00001 0.00000 -0.00057 -0.00058 2.06155 A2 2.10734 0.00001 0.00000 0.00044 0.00044 2.10777 A3 2.10108 0.00001 0.00000 0.00018 0.00018 2.10126 A4 2.08980 0.00005 0.00000 -0.00033 -0.00033 2.08947 A5 2.10279 -0.00001 0.00000 -0.00008 -0.00008 2.10271 A6 2.02266 -0.00003 0.00000 -0.00043 -0.00043 2.02223 A7 1.98130 0.00007 0.00000 -0.00015 -0.00016 1.98114 A8 1.92464 -0.00009 0.00000 -0.00120 -0.00121 1.92343 A9 1.87512 -0.00009 0.00000 -0.00089 -0.00088 1.87424 A10 1.92025 0.00004 0.00000 -0.00025 -0.00023 1.92001 A11 1.90511 -0.00001 0.00000 0.00049 0.00049 1.90559 A12 1.85231 0.00008 0.00000 0.00218 0.00217 1.85448 A13 1.98157 -0.00001 0.00000 -0.00001 -0.00002 1.98155 A14 1.92105 -0.00002 0.00000 -0.00113 -0.00112 1.91993 A15 1.90432 0.00005 0.00000 0.00064 0.00064 1.90496 A16 1.92466 -0.00001 0.00000 -0.00014 -0.00014 1.92453 A17 1.87373 -0.00010 0.00000 0.00023 0.00024 1.87397 A18 1.85339 0.00009 0.00000 0.00050 0.00049 1.85388 A19 2.08728 0.00002 0.00000 0.00125 0.00124 2.08853 A20 2.02242 -0.00003 0.00000 -0.00077 -0.00077 2.02165 A21 2.10228 0.00005 0.00000 -0.00048 -0.00048 2.10180 A22 2.06139 -0.00005 0.00000 -0.00006 -0.00006 2.06132 A23 2.10138 0.00003 0.00000 -0.00011 -0.00010 2.10128 A24 2.10774 0.00003 0.00000 0.00008 0.00008 2.10781 A25 1.86904 0.00010 0.00000 -0.00302 -0.00302 1.86602 A26 1.60671 0.00030 0.00000 0.00271 0.00271 1.60942 A27 1.53327 -0.00012 0.00000 0.00489 0.00488 1.53814 A28 1.57005 -0.00022 0.00000 -0.00746 -0.00745 1.56260 A29 1.90315 -0.00001 0.00000 0.00020 0.00020 1.90336 A30 2.35447 -0.00006 0.00000 -0.00044 -0.00044 2.35403 A31 2.02554 0.00007 0.00000 0.00024 0.00024 2.02578 A32 1.86784 -0.00008 0.00000 -0.00041 -0.00041 1.86742 A33 2.10242 -0.00006 0.00000 -0.00009 -0.00010 2.10232 A34 2.19907 0.00011 0.00000 0.00041 0.00041 2.19948 A35 1.86687 0.00004 0.00000 0.00022 0.00021 1.86708 A36 2.19784 0.00006 0.00000 0.00007 0.00008 2.19791 A37 2.10074 -0.00005 0.00000 0.00069 0.00069 2.10143 A38 1.60703 0.00035 0.00000 0.00252 0.00252 1.60955 A39 1.54457 -0.00010 0.00000 -0.00877 -0.00878 1.53578 A40 1.55823 -0.00012 0.00000 0.00453 0.00454 1.56277 A41 1.90320 0.00003 0.00000 0.00018 0.00019 1.90339 A42 2.35286 -0.00004 0.00000 0.00035 0.00035 2.35320 A43 2.02712 0.00001 0.00000 -0.00054 -0.00053 2.02658 A44 1.88345 0.00002 0.00000 -0.00019 -0.00019 1.88326 A45 2.77887 -0.00002 0.00000 0.01276 0.01275 2.79162 A46 4.40093 -0.00015 0.00000 -0.00217 -0.00218 4.39875 D1 -0.59766 0.00006 0.00000 -0.00055 -0.00055 -0.59821 D2 2.94733 0.00005 0.00000 0.00193 0.00193 2.94927 D3 2.71347 0.00001 0.00000 -0.00084 -0.00084 2.71264 D4 -0.02472 0.00000 0.00000 0.00164 0.00165 -0.02308 D5 0.00051 -0.00003 0.00000 -0.00256 -0.00256 -0.00206 D6 -2.97199 -0.00004 0.00000 -0.00198 -0.00198 -2.97397 D7 2.97319 0.00002 0.00000 -0.00225 -0.00225 2.97094 D8 0.00070 0.00001 0.00000 -0.00167 -0.00167 -0.00097 D9 0.56622 0.00000 0.00000 0.00700 0.00700 0.57322 D10 2.73000 0.00003 0.00000 0.00564 0.00564 2.73564 D11 -1.54184 0.00003 0.00000 0.00710 0.00710 -1.53474 D12 -2.96089 0.00001 0.00000 0.00471 0.00471 -2.95618 D13 -0.79711 0.00004 0.00000 0.00334 0.00335 -0.79376 D14 1.21424 0.00004 0.00000 0.00481 0.00481 1.21905 D15 0.00987 -0.00006 0.00000 -0.00938 -0.00938 0.00048 D16 2.17688 -0.00009 0.00000 -0.01045 -0.01045 2.16643 D17 -2.07907 0.00004 0.00000 -0.01012 -0.01012 -2.08919 D18 -2.15630 -0.00001 0.00000 -0.00750 -0.00750 -2.16379 D19 0.01071 -0.00005 0.00000 -0.00856 -0.00856 0.00215 D20 2.03795 0.00008 0.00000 -0.00824 -0.00823 2.02972 D21 2.10096 -0.00013 0.00000 -0.01027 -0.01027 2.09069 D22 -2.01522 -0.00016 0.00000 -0.01133 -0.01133 -2.02655 D23 0.01202 -0.00004 0.00000 -0.01100 -0.01100 0.00102 D24 -0.73723 -0.00003 0.00000 -0.00561 -0.00561 -0.74284 D25 1.46142 0.00001 0.00000 -0.00684 -0.00685 1.45457 D26 -2.76290 0.00007 0.00000 -0.00516 -0.00516 -2.76807 D27 -0.58157 0.00008 0.00000 0.00683 0.00683 -0.57474 D28 2.95437 -0.00005 0.00000 0.00697 0.00697 2.96134 D29 -2.74662 0.00013 0.00000 0.00843 0.00843 -2.73819 D30 0.78932 0.00000 0.00000 0.00857 0.00857 0.79789 D31 1.52469 0.00008 0.00000 0.00779 0.00779 1.53248 D32 -1.22255 -0.00005 0.00000 0.00792 0.00792 -1.21463 D33 -1.30423 -0.00006 0.00000 0.00410 0.00410 -1.30013 D34 0.59522 0.00000 0.00000 0.00594 0.00594 0.60117 D35 2.66280 -0.00006 0.00000 0.00412 0.00412 2.66691 D36 0.65915 -0.00005 0.00000 0.00200 0.00201 0.66116 D37 2.55861 0.00001 0.00000 0.00385 0.00385 2.56246 D38 -1.65700 -0.00005 0.00000 0.00203 0.00202 -1.65498 D39 2.24707 -0.00003 0.00000 0.00606 0.00606 2.25313 D40 -2.13666 0.00002 0.00000 0.00790 0.00790 -2.12876 D41 -0.06908 -0.00003 0.00000 0.00608 0.00608 -0.06301 D42 0.60185 -0.00007 0.00000 -0.00054 -0.00054 0.60131 D43 -2.70948 -0.00006 0.00000 -0.00114 -0.00114 -2.71062 D44 -2.95235 0.00005 0.00000 -0.00072 -0.00072 -2.95307 D45 0.01950 0.00006 0.00000 -0.00133 -0.00133 0.01818 D46 0.06390 -0.00001 0.00000 0.00798 0.00798 0.07188 D47 -1.83829 0.00000 0.00000 0.00772 0.00771 -1.83058 D48 2.41898 -0.00007 0.00000 0.00726 0.00727 2.42625 D49 -1.55659 0.00002 0.00000 -0.00550 -0.00549 -1.56208 D50 2.05163 0.00004 0.00000 -0.00543 -0.00542 2.04621 D51 -0.01311 0.00000 0.00000 0.00061 0.00061 -0.01250 D52 -2.68808 0.00002 0.00000 0.00068 0.00067 -2.68740 D53 3.12103 0.00003 0.00000 0.00236 0.00237 3.12340 D54 0.44607 0.00005 0.00000 0.00243 0.00243 0.44850 D55 1.61704 0.00016 0.00000 0.00442 0.00441 1.62145 D56 0.02118 -0.00012 0.00000 -0.00012 -0.00012 0.02106 D57 -3.11454 -0.00015 0.00000 -0.00150 -0.00151 -3.11605 D58 0.00013 0.00011 0.00000 -0.00082 -0.00082 -0.00069 D59 -2.63334 0.00004 0.00000 -0.00297 -0.00298 -2.63632 D60 2.64185 0.00003 0.00000 -0.00109 -0.00109 2.64076 D61 0.00838 -0.00004 0.00000 -0.00324 -0.00324 0.00514 D62 1.56845 -0.00018 0.00000 -0.00763 -0.00765 1.56080 D63 0.01290 -0.00019 0.00000 0.00077 0.00077 0.01367 D64 -3.12565 -0.00001 0.00000 0.00129 0.00128 -3.12436 D65 -2.04733 -0.00008 0.00000 -0.00583 -0.00584 -2.05317 D66 2.68031 -0.00009 0.00000 0.00258 0.00258 2.68289 D67 -0.45824 0.00010 0.00000 0.00309 0.00309 -0.45515 D68 -1.62118 -0.00014 0.00000 -0.00004 -0.00003 -1.62121 D69 -0.02110 0.00019 0.00000 -0.00039 -0.00039 -0.02149 D70 3.11809 0.00005 0.00000 -0.00079 -0.00079 3.11730 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.023349 0.001800 NO RMS Displacement 0.004908 0.001200 NO Predicted change in Energy=-6.757236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522665 2.423208 0.813072 2 6 0 0.702262 3.084162 0.894216 3 6 0 1.748240 2.588230 1.831653 4 6 0 1.735301 1.077060 2.011330 5 6 0 0.679778 0.392268 1.213887 6 6 0 -0.534617 1.036285 0.979048 7 1 0 2.765414 2.926637 1.492731 8 1 0 0.788205 4.141050 0.593390 9 1 0 -1.424364 2.950094 0.469261 10 1 0 2.746170 0.652017 1.765498 11 1 0 1.547629 0.835566 3.095165 12 1 0 0.745270 -0.707329 1.174282 13 1 0 -1.446083 0.458651 0.768310 14 1 0 1.567969 3.080878 2.828094 15 6 0 2.842804 2.629242 -0.906665 16 6 0 1.419181 2.199243 -0.957216 17 6 0 1.405208 0.799368 -0.788362 18 6 0 2.820768 0.366053 -0.634631 19 8 0 3.657810 1.498686 -0.693846 20 1 0 0.682435 2.787144 -1.509666 21 1 0 0.657373 0.112433 -1.191424 22 8 0 3.379936 -0.707686 -0.479451 23 8 0 3.423961 3.697589 -1.010254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394234 0.000000 3 C 2.494344 1.489567 0.000000 4 C 2.889005 2.518645 1.521869 0.000000 5 C 2.394001 2.710902 2.519027 1.489626 0.000000 6 C 1.396870 2.393923 2.889101 2.493952 1.394512 7 H 3.395120 2.153981 1.124291 2.179682 3.294034 8 H 2.172009 1.102223 2.205950 3.506506 3.801334 9 H 1.099490 2.172809 3.471668 3.983682 3.394754 10 H 3.837905 3.294241 2.179257 1.123811 2.154465 11 H 3.466219 3.258068 2.169916 1.126160 2.118699 12 H 3.396821 3.802063 3.506963 2.205641 1.102257 13 H 2.171218 3.394782 3.983655 3.471129 2.173070 14 H 2.977179 2.118807 1.126096 2.170344 3.259321 15 C 3.785014 2.834087 2.949261 3.485761 3.765564 16 C 2.637204 2.173673 2.835028 3.189278 2.919856 17 C 2.986325 2.923266 3.190952 2.832728 2.168174 18 C 4.184050 3.770087 3.488688 2.947012 2.828700 19 O 4.538933 3.710922 3.348389 3.345413 3.705709 20 H 2.641937 2.422243 3.512823 4.053435 3.626731 21 H 3.278746 3.630851 4.056915 3.514267 2.421638 22 O 5.167533 4.840972 4.343580 3.477662 3.371667 23 O 4.530388 3.378009 3.480683 4.341511 4.837612 6 7 8 9 10 6 C 0.000000 7 H 3.837643 0.000000 8 H 3.396787 2.488567 0.000000 9 H 2.171221 4.313037 2.515800 0.000000 10 H 3.395546 2.290997 4.169030 4.935053 0.000000 11 H 2.975565 2.902304 4.214478 4.494368 1.799501 12 H 2.171731 4.169904 4.883243 4.310581 2.490172 13 H 1.099473 4.934820 4.310766 2.509420 4.313556 14 H 3.467016 1.800238 2.593433 3.812513 2.901144 15 C 4.183348 2.418995 2.959241 4.494980 3.325539 16 C 2.986456 2.888544 2.563811 3.268695 3.401173 17 C 2.634917 3.402766 3.668347 3.770108 2.888268 18 C 3.783091 3.329463 4.459815 5.090873 2.418255 19 O 4.537493 2.759807 4.107760 5.411829 2.756140 20 H 3.277259 3.656863 2.503417 2.895049 4.420913 21 H 2.642971 4.423604 4.408224 3.891507 3.660275 22 O 4.526851 4.180363 5.601633 6.112340 2.700045 23 O 5.168192 2.700553 3.116976 5.123863 4.176088 11 12 13 14 15 11 H 0.000000 12 H 2.591157 0.000000 13 H 3.810333 2.515224 0.000000 14 H 2.261232 4.214551 4.494808 0.000000 15 C 4.572679 4.456758 5.090340 3.972103 0.000000 16 C 4.277605 3.666824 3.770522 3.889471 1.488004 17 C 3.886305 2.560786 3.266370 4.279080 2.330047 18 C 3.968967 2.954997 4.492531 4.574958 2.279586 19 O 4.387390 4.103571 5.410111 4.390310 1.409852 20 H 5.075597 4.406685 3.891227 4.436960 2.248497 21 H 4.437378 2.505255 2.895678 5.079112 3.345373 22 O 4.303121 3.110675 5.119346 5.345679 3.406773 23 O 5.344741 5.599186 6.113210 4.307894 1.220590 16 17 18 19 20 16 C 0.000000 17 C 1.410091 0.000000 18 C 2.330041 1.488357 0.000000 19 O 2.360424 2.360550 1.409612 0.000000 20 H 1.092531 2.234711 3.346616 3.343433 0.000000 21 H 2.233826 1.092518 2.248248 3.342440 2.693694 22 O 3.538792 2.503235 1.220518 2.234112 4.533397 23 O 2.503397 3.538966 3.406474 2.233824 2.931601 21 22 23 21 H 0.000000 22 O 2.931185 0.000000 23 O 4.532127 4.437356 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 -2.308551 0.696080 -0.665533 2 6 0 -1.375531 1.355190 0.133802 3 6 0 -0.970825 0.761741 1.438731 4 6 0 -0.967518 -0.760125 1.438617 5 6 0 -1.368954 -1.355704 0.133580 6 6 0 -2.306161 -0.700788 -0.664788 7 1 0 0.039540 1.148605 1.744556 8 1 0 -1.218581 2.441247 0.030154 9 1 0 -2.916252 1.250922 -1.394729 10 1 0 0.043458 -1.142388 1.746438 11 1 0 -1.693898 -1.131115 2.215132 12 1 0 -1.211558 -2.441990 0.032691 13 1 0 -2.912650 -1.258494 -1.392784 14 1 0 -1.697821 1.130113 2.215824 15 6 0 1.425872 1.140400 -0.237754 16 6 0 0.292864 0.704891 -1.098440 17 6 0 0.292958 -0.705200 -1.097627 18 6 0 1.427005 -1.139185 -0.236929 19 8 0 2.076453 0.000969 0.278116 20 1 0 -0.068204 1.346897 -1.905337 21 1 0 -0.064279 -1.346794 -1.906537 22 8 0 1.890383 -2.217962 0.096513 23 8 0 1.889825 2.219394 0.094452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202914 0.8795215 0.6746022 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 470.4700252174 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001526 -0.000443 -0.001834 Ang= 0.28 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) = -0.504152546205E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125909 0.000014572 -0.000037605 2 6 -0.000158140 0.000045895 0.000104815 3 6 0.000304913 0.000132250 -0.000200016 4 6 0.000190065 0.000015994 0.000158409 5 6 -0.000348514 -0.000071131 0.000419641 6 6 0.000115137 0.000026882 -0.000172503 7 1 -0.000091747 -0.000038309 0.000020815 8 1 0.000020462 -0.000020203 -0.000050283 9 1 -0.000010091 -0.000001155 0.000027532 10 1 0.000125452 -0.000088848 -0.000130945 11 1 -0.000124477 -0.000029638 0.000001481 12 1 0.000095619 -0.000018539 -0.000163895 13 1 -0.000007990 -0.000000756 0.000019546 14 1 -0.000094148 0.000008976 -0.000008741 15 6 0.000134113 0.000075864 0.000015790 16 6 -0.000077376 -0.000048531 0.000136312 17 6 0.000030334 0.000200229 -0.000240961 18 6 0.000038298 0.000029210 0.000196944 19 8 -0.000160945 -0.000047502 -0.000180368 20 1 0.000068597 -0.000030362 -0.000087400 21 1 -0.000044812 -0.000098652 -0.000022764 22 8 0.000002243 0.000030640 0.000049562 23 8 -0.000132903 -0.000086886 0.000144632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419641 RMS 0.000123841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210388 RMS 0.000056420 Search for a saddle point. Step number 63 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 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06512 0.00126 0.00535 0.00772 0.00983 Eigenvalues --- 0.01349 0.01523 0.01919 0.02226 0.02377 Eigenvalues --- 0.02628 0.02927 0.03218 0.03397 0.03764 Eigenvalues --- 0.04007 0.04882 0.05075 0.06250 0.06940 Eigenvalues --- 0.07111 0.08126 0.08206 0.08877 0.09628 Eigenvalues --- 0.09794 0.10202 0.10974 0.11278 0.11412 Eigenvalues --- 0.12201 0.12806 0.16500 0.17911 0.18880 Eigenvalues --- 0.19594 0.20525 0.22122 0.25184 0.27768 Eigenvalues --- 0.29956 0.31833 0.32573 0.34087 0.34541 Eigenvalues --- 0.35504 0.36048 0.36657 0.37050 0.37752 Eigenvalues --- 0.38227 0.44095 0.45094 0.47000 0.50621 Eigenvalues --- 0.52700 0.56296 0.63696 0.76187 0.83009 Eigenvalues --- 1.18322 1.21117 2.22073 Eigenvectors required to have negative eigenvalues: D60 D50 D52 A46 A25 1 -0.28790 0.26023 0.25384 0.25080 -0.19432 D11 D66 D59 D65 R20 1 0.18931 -0.18558 0.18436 -0.17617 0.16864 RFO step: Lambda0=9.987760220D-08 Lambda=-2.22271866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108059 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63472 -0.00009 0.00000 0.00001 0.00001 2.63473 R2 2.63970 0.00001 0.00000 -0.00025 -0.00025 2.63945 R3 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R4 2.81487 0.00001 0.00000 0.00037 0.00037 2.81524 R5 2.08290 0.00000 0.00000 0.00001 0.00001 2.08291 R6 2.87592 0.00013 0.00000 0.00021 0.00021 2.87612 R7 2.12460 -0.00017 0.00000 -0.00058 -0.00058 2.12402 R8 2.12801 0.00001 0.00000 0.00002 0.00002 2.12803 R9 2.81499 0.00006 0.00000 0.00041 0.00041 2.81539 R10 2.12369 0.00010 0.00000 0.00024 0.00024 2.12394 R11 2.12813 0.00003 0.00000 0.00001 0.00001 2.12814 R12 2.63525 -0.00007 0.00000 -0.00012 -0.00012 2.63512 R13 2.08296 0.00003 0.00000 0.00006 0.00006 2.08302 R14 2.07770 0.00000 0.00000 0.00004 0.00004 2.07774 R15 4.57124 -0.00005 0.00000 -0.00220 -0.00220 4.56903 R16 4.56984 0.00003 0.00000 -0.00618 -0.00618 4.56366 R17 2.81192 0.00001 0.00000 0.00011 0.00011 2.81203 R18 2.66423 -0.00006 0.00000 -0.00016 -0.00016 2.66407 R19 2.30658 -0.00015 0.00000 -0.00002 -0.00002 2.30656 R20 2.66469 -0.00008 0.00000 -0.00011 -0.00011 2.66457 R21 2.06458 -0.00002 0.00000 0.00001 0.00001 2.06460 R22 2.81259 0.00005 0.00000 0.00004 0.00004 2.81262 R23 2.06456 0.00010 0.00000 0.00031 0.00031 2.06487 R24 2.66378 -0.00009 0.00000 -0.00006 -0.00006 2.66372 R25 2.30644 -0.00002 0.00000 0.00000 0.00000 2.30645 A1 2.06155 0.00005 0.00000 -0.00003 -0.00003 2.06152 A2 2.10777 -0.00002 0.00000 -0.00001 -0.00001 2.10777 A3 2.10126 -0.00003 0.00000 0.00001 0.00001 2.10127 A4 2.08947 0.00000 0.00000 -0.00021 -0.00021 2.08926 A5 2.10271 0.00000 0.00000 0.00003 0.00003 2.10274 A6 2.02223 0.00001 0.00000 -0.00007 -0.00007 2.02216 A7 1.98114 -0.00001 0.00000 -0.00003 -0.00003 1.98111 A8 1.92343 0.00001 0.00000 -0.00001 -0.00001 1.92342 A9 1.87424 -0.00003 0.00000 -0.00028 -0.00028 1.87396 A10 1.92001 0.00003 0.00000 0.00006 0.00006 1.92008 A11 1.90559 -0.00001 0.00000 -0.00009 -0.00009 1.90550 A12 1.85448 0.00000 0.00000 0.00037 0.00037 1.85486 A13 1.98155 -0.00002 0.00000 -0.00018 -0.00018 1.98137 A14 1.91993 -0.00002 0.00000 0.00005 0.00005 1.91998 A15 1.90496 0.00004 0.00000 0.00016 0.00016 1.90512 A16 1.92453 0.00000 0.00000 0.00003 0.00003 1.92455 A17 1.87397 -0.00006 0.00000 0.00003 0.00003 1.87400 A18 1.85388 0.00006 0.00000 -0.00008 -0.00008 1.85380 A19 2.08853 0.00000 0.00000 0.00042 0.00042 2.08894 A20 2.02165 0.00000 0.00000 -0.00011 -0.00011 2.02153 A21 2.10180 0.00004 0.00000 0.00014 0.00014 2.10194 A22 2.06132 0.00002 0.00000 0.00015 0.00015 2.06148 A23 2.10128 -0.00001 0.00000 0.00006 0.00006 2.10134 A24 2.10781 -0.00001 0.00000 -0.00011 -0.00011 2.10770 A25 1.86602 0.00004 0.00000 -0.00085 -0.00085 1.86517 A26 1.60942 0.00018 0.00000 0.00102 0.00102 1.61044 A27 1.53814 -0.00003 0.00000 0.00074 0.00074 1.53888 A28 1.56260 -0.00013 0.00000 -0.00155 -0.00155 1.56105 A29 1.90336 -0.00002 0.00000 0.00000 0.00000 1.90336 A30 2.35403 -0.00004 0.00000 -0.00024 -0.00024 2.35380 A31 2.02578 0.00006 0.00000 0.00024 0.00024 2.02602 A32 1.86742 0.00000 0.00000 -0.00010 -0.00010 1.86732 A33 2.10232 -0.00005 0.00000 0.00005 0.00005 2.10237 A34 2.19948 0.00003 0.00000 -0.00018 -0.00018 2.19930 A35 1.86708 0.00001 0.00000 0.00013 0.00013 1.86722 A36 2.19791 0.00006 0.00000 0.00037 0.00037 2.19828 A37 2.10143 -0.00005 0.00000 -0.00009 -0.00009 2.10133 A38 1.60955 0.00021 0.00000 0.00120 0.00120 1.61075 A39 1.53578 -0.00004 0.00000 -0.00122 -0.00122 1.53456 A40 1.56277 -0.00011 0.00000 -0.00015 -0.00015 1.56262 A41 1.90339 -0.00003 0.00000 -0.00014 -0.00014 1.90325 A42 2.35320 0.00000 0.00000 0.00010 0.00010 2.35331 A43 2.02658 0.00003 0.00000 0.00004 0.00004 2.02662 A44 1.88326 0.00005 0.00000 0.00013 0.00013 1.88339 A45 2.79162 -0.00009 0.00000 0.00156 0.00156 2.79319 A46 4.39875 -0.00007 0.00000 -0.00028 -0.00028 4.39846 D1 -0.59821 0.00002 0.00000 -0.00059 -0.00059 -0.59880 D2 2.94927 -0.00002 0.00000 0.00011 0.00011 2.94938 D3 2.71264 0.00001 0.00000 -0.00044 -0.00044 2.71220 D4 -0.02308 -0.00003 0.00000 0.00026 0.00026 -0.02281 D5 -0.00206 0.00002 0.00000 0.00027 0.00027 -0.00178 D6 -2.97397 0.00000 0.00000 -0.00042 -0.00042 -2.97439 D7 2.97094 0.00003 0.00000 0.00012 0.00012 2.97106 D8 -0.00097 0.00001 0.00000 -0.00057 -0.00057 -0.00154 D9 0.57322 -0.00004 0.00000 0.00145 0.00145 0.57467 D10 2.73564 0.00000 0.00000 0.00150 0.00150 2.73714 D11 -1.53474 -0.00001 0.00000 0.00178 0.00178 -1.53296 D12 -2.95618 -0.00001 0.00000 0.00080 0.00080 -2.95538 D13 -0.79376 0.00004 0.00000 0.00085 0.00085 -0.79291 D14 1.21905 0.00003 0.00000 0.00113 0.00113 1.22018 D15 0.00048 -0.00001 0.00000 -0.00192 -0.00192 -0.00144 D16 2.16643 -0.00003 0.00000 -0.00198 -0.00198 2.16445 D17 -2.08919 0.00006 0.00000 -0.00196 -0.00196 -2.09115 D18 -2.16379 -0.00004 0.00000 -0.00193 -0.00193 -2.16572 D19 0.00215 -0.00006 0.00000 -0.00199 -0.00199 0.00016 D20 2.02972 0.00002 0.00000 -0.00197 -0.00197 2.02775 D21 2.09069 -0.00006 0.00000 -0.00236 -0.00236 2.08833 D22 -2.02655 -0.00008 0.00000 -0.00242 -0.00242 -2.02897 D23 0.00102 0.00001 0.00000 -0.00240 -0.00240 -0.00139 D24 -0.74284 0.00000 0.00000 -0.00072 -0.00072 -0.74355 D25 1.45457 0.00002 0.00000 -0.00072 -0.00072 1.45385 D26 -2.76807 0.00003 0.00000 -0.00059 -0.00059 -2.76865 D27 -0.57474 0.00006 0.00000 0.00170 0.00170 -0.57304 D28 2.96134 -0.00007 0.00000 0.00050 0.00050 2.96184 D29 -2.73819 0.00010 0.00000 0.00175 0.00175 -2.73645 D30 0.79789 -0.00004 0.00000 0.00055 0.00055 0.79844 D31 1.53248 0.00006 0.00000 0.00181 0.00181 1.53429 D32 -1.21463 -0.00008 0.00000 0.00062 0.00062 -1.21401 D33 -1.30013 0.00001 0.00000 0.00089 0.00089 -1.29924 D34 0.60117 -0.00002 0.00000 0.00094 0.00094 0.60210 D35 2.66691 -0.00003 0.00000 0.00067 0.00067 2.66758 D36 0.66116 0.00001 0.00000 0.00043 0.00043 0.66159 D37 2.56246 -0.00001 0.00000 0.00048 0.00048 2.56294 D38 -1.65498 -0.00002 0.00000 0.00021 0.00021 -1.65477 D39 2.25313 0.00001 0.00000 0.00168 0.00168 2.25481 D40 -2.12876 -0.00001 0.00000 0.00173 0.00173 -2.12703 D41 -0.06301 -0.00002 0.00000 0.00146 0.00146 -0.06155 D42 0.60131 -0.00006 0.00000 -0.00075 -0.00075 0.60057 D43 -2.71062 -0.00004 0.00000 -0.00003 -0.00003 -2.71066 D44 -2.95307 0.00007 0.00000 0.00045 0.00045 -2.95262 D45 0.01818 0.00009 0.00000 0.00116 0.00116 0.01934 D46 0.07188 -0.00001 0.00000 0.00132 0.00132 0.07321 D47 -1.83058 0.00001 0.00000 0.00132 0.00132 -1.82926 D48 2.42625 -0.00005 0.00000 0.00104 0.00104 2.42729 D49 -1.56208 0.00001 0.00000 -0.00058 -0.00058 -1.56266 D50 2.04621 0.00003 0.00000 -0.00009 -0.00009 2.04611 D51 -0.01250 0.00003 0.00000 0.00056 0.00056 -0.01195 D52 -2.68740 0.00006 0.00000 0.00104 0.00104 -2.68636 D53 3.12340 0.00002 0.00000 0.00061 0.00061 3.12401 D54 0.44850 0.00005 0.00000 0.00110 0.00110 0.44960 D55 1.62145 0.00008 0.00000 0.00059 0.00059 1.62204 D56 0.02106 -0.00010 0.00000 -0.00074 -0.00074 0.02031 D57 -3.11605 -0.00008 0.00000 -0.00079 -0.00079 -3.11684 D58 -0.00069 0.00004 0.00000 -0.00015 -0.00015 -0.00084 D59 -2.63632 0.00002 0.00000 -0.00093 -0.00093 -2.63724 D60 2.64076 -0.00002 0.00000 -0.00059 -0.00059 2.64017 D61 0.00514 -0.00004 0.00000 -0.00136 -0.00136 0.00377 D62 1.56080 -0.00007 0.00000 -0.00119 -0.00119 1.55961 D63 0.01367 -0.00010 0.00000 -0.00030 -0.00030 0.01337 D64 -3.12436 -0.00001 0.00000 -0.00021 -0.00021 -3.12457 D65 -2.05317 -0.00001 0.00000 -0.00031 -0.00031 -2.05348 D66 2.68289 -0.00004 0.00000 0.00057 0.00057 2.68347 D67 -0.45515 0.00005 0.00000 0.00067 0.00067 -0.45448 D68 -1.62121 -0.00009 0.00000 -0.00020 -0.00020 -1.62141 D69 -0.02149 0.00012 0.00000 0.00065 0.00065 -0.02084 D70 3.11730 0.00005 0.00000 0.00058 0.00058 3.11787 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005567 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-1.061427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522584 2.423067 0.812702 2 6 0 0.702380 3.084039 0.893230 3 6 0 1.748358 2.588516 1.831197 4 6 0 1.736378 1.077171 2.010397 5 6 0 0.679849 0.392281 1.213966 6 6 0 -0.534443 1.036322 0.979054 7 1 0 2.765177 2.927716 1.493023 8 1 0 0.788235 4.140880 0.592187 9 1 0 -1.424373 2.949833 0.468928 10 1 0 2.747188 0.652585 1.762954 11 1 0 1.550364 0.835049 3.094381 12 1 0 0.745475 -0.707336 1.174257 13 1 0 -1.446069 0.458584 0.769192 14 1 0 1.566745 3.080626 2.827672 15 6 0 2.842700 2.629061 -0.905037 16 6 0 1.418942 2.199475 -0.957033 17 6 0 1.404542 0.799619 -0.788568 18 6 0 2.819850 0.365770 -0.633840 19 8 0 3.657179 1.498179 -0.692510 20 1 0 0.682926 2.787465 -1.510375 21 1 0 0.656580 0.112609 -1.191713 22 8 0 3.378624 -0.708128 -0.478334 23 8 0 3.423965 3.697464 -1.007309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394240 0.000000 3 C 2.494370 1.489763 0.000000 4 C 2.889433 2.518875 1.521979 0.000000 5 C 2.393941 2.710893 2.519153 1.489843 0.000000 6 C 1.396737 2.393792 2.889054 2.494387 1.394446 7 H 3.395126 2.153907 1.123983 2.179591 3.294676 8 H 2.172039 1.102230 2.206086 3.506652 3.801362 9 H 1.099493 2.172815 3.471678 3.984136 3.394688 10 H 3.837837 3.293877 2.179484 1.123938 2.154770 11 H 3.467704 3.259156 2.170134 1.126164 2.118914 12 H 3.396781 3.802020 3.507134 2.205785 1.102289 13 H 2.171155 3.394736 3.983570 3.471486 2.172959 14 H 2.976202 2.118773 1.126108 2.170379 3.258501 15 C 3.783939 2.832267 2.947236 3.483111 3.764476 16 C 2.636566 2.172415 2.834447 3.188413 2.919837 17 C 2.985543 2.922336 3.190851 2.832200 2.168235 18 C 4.182920 3.768900 3.487850 2.944825 2.827489 19 O 4.537785 3.709495 3.346868 3.342518 3.704342 20 H 2.642485 2.421911 3.512952 4.053481 3.627527 21 H 3.278159 3.630218 4.057102 3.514236 2.421993 22 O 5.166293 4.839834 4.342759 3.475348 3.370187 23 O 4.528992 3.375701 3.477720 4.338252 4.836162 6 7 8 9 10 6 C 0.000000 7 H 3.837841 0.000000 8 H 3.396677 2.488287 0.000000 9 H 2.171112 4.312956 2.515834 0.000000 10 H 3.395711 2.291158 4.168500 4.934954 0.000000 11 H 2.976834 2.901615 4.215487 4.496040 1.799550 12 H 2.171783 4.170660 4.883220 4.310524 2.490542 13 H 1.099494 4.935092 4.310771 2.509372 4.313769 14 H 3.465769 1.800252 2.593763 3.811504 2.902147 15 C 4.182309 2.417829 2.957719 4.494283 3.321710 16 C 2.986146 2.888850 2.562601 3.268155 3.399329 17 C 2.634421 3.403789 3.667471 3.769280 2.886967 18 C 3.781844 3.330180 4.458930 5.089882 2.414987 19 O 4.536202 2.759673 4.106721 5.410952 2.751802 20 H 3.278070 3.657300 2.502717 2.895637 4.419680 21 H 2.642728 4.424795 4.407562 3.890750 3.659545 22 O 4.525392 4.181139 5.600804 6.111199 2.696965 23 O 5.166846 2.697809 3.114816 5.122949 4.171771 11 12 13 14 15 11 H 0.000000 12 H 2.591075 0.000000 13 H 3.811409 2.515216 0.000000 14 H 2.261419 4.213896 4.493271 0.000000 15 C 4.569896 4.455711 5.089946 3.970527 0.000000 16 C 4.277018 3.666812 3.770788 3.888735 1.488064 17 C 3.885847 2.560852 3.266329 4.278608 2.329962 18 C 3.966289 2.953609 4.491679 4.574142 2.279595 19 O 4.383942 4.102089 5.409295 4.389274 1.409765 20 H 5.076234 4.407357 3.892651 4.436861 2.248588 21 H 4.437495 2.505599 2.895856 5.078679 3.345718 22 O 4.299793 3.108783 5.118125 5.344832 3.406776 23 O 5.341129 5.597839 6.112571 4.305442 1.220579 16 17 18 19 20 16 C 0.000000 17 C 1.410031 0.000000 18 C 2.330123 1.488376 0.000000 19 O 2.360401 2.360421 1.409578 0.000000 20 H 1.092538 2.234562 3.346545 3.343253 0.000000 21 H 2.234118 1.092683 2.248343 3.342544 2.693899 22 O 3.538879 2.503307 1.220520 2.234111 4.533328 23 O 2.503321 3.538845 3.406555 2.233907 2.931633 21 22 23 21 H 0.000000 22 O 2.931218 0.000000 23 O 4.532505 4.437466 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 -2.308595 0.694886 -0.665015 2 6 0 -1.375004 1.354826 0.132978 3 6 0 -0.969620 0.762487 1.438425 4 6 0 -0.964641 -0.759483 1.439129 5 6 0 -1.367989 -1.356057 0.134889 6 6 0 -2.305795 -0.701848 -0.663240 7 1 0 0.040011 1.150584 1.743982 8 1 0 -1.218495 2.440874 0.028497 9 1 0 -2.917026 1.249025 -1.394143 10 1 0 0.047452 -1.140562 1.745206 11 1 0 -1.689067 -1.131020 2.217211 12 1 0 -1.210055 -2.442335 0.034398 13 1 0 -2.913091 -1.260341 -1.389987 14 1 0 -1.697410 1.130383 2.215015 15 6 0 1.424668 1.140591 -0.238067 16 6 0 0.291967 0.704816 -1.099126 17 6 0 0.292467 -0.705214 -1.098210 18 6 0 1.426476 -1.139004 -0.237331 19 8 0 2.075739 0.001359 0.277392 20 1 0 -0.068737 1.346506 -1.906446 21 1 0 -0.065047 -1.347391 -1.906756 22 8 0 1.889977 -2.217645 0.096385 23 8 0 1.887766 2.219820 0.094526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202643 0.8801931 0.6749916 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 470.5211810784 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000213 -0.000153 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504167243076E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011565 0.000019103 -0.000055254 2 6 0.000030939 0.000040509 0.000129186 3 6 0.000044114 0.000039247 -0.000167316 4 6 0.000068772 0.000000619 0.000095959 5 6 -0.000054648 -0.000052860 0.000375448 6 6 -0.000013212 0.000003541 -0.000075705 7 1 0.000066404 0.000014504 -0.000001628 8 1 0.000017307 -0.000013634 -0.000031187 9 1 -0.000012578 0.000004292 0.000033210 10 1 0.000045688 -0.000055212 -0.000084245 11 1 -0.000125626 -0.000009598 -0.000017920 12 1 0.000079944 0.000004712 -0.000139186 13 1 -0.000001843 0.000003396 0.000004567 14 1 -0.000071145 0.000007678 -0.000012471 15 6 0.000070391 0.000085795 -0.000081098 16 6 -0.000076144 0.000086742 0.000174875 17 6 -0.000025254 -0.000114336 -0.000153214 18 6 -0.000032984 0.000029638 0.000077892 19 8 -0.000049444 -0.000026449 -0.000142445 20 1 0.000071177 -0.000022667 -0.000104216 21 1 0.000037919 -0.000000083 -0.000010881 22 8 0.000006100 0.000028414 0.000048188 23 8 -0.000087442 -0.000073351 0.000137440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375448 RMS 0.000082737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137076 RMS 0.000041582 Search for a saddle point. Step number 64 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 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06549 0.00174 0.00561 0.00759 0.00980 Eigenvalues --- 0.01348 0.01463 0.01889 0.02207 0.02375 Eigenvalues --- 0.02553 0.02899 0.03219 0.03369 0.03708 Eigenvalues --- 0.04020 0.04834 0.04888 0.06218 0.06718 Eigenvalues --- 0.07097 0.08109 0.08177 0.08838 0.09620 Eigenvalues --- 0.09641 0.10154 0.10972 0.11232 0.11335 Eigenvalues --- 0.12073 0.12787 0.16472 0.17912 0.18908 Eigenvalues --- 0.19570 0.20533 0.22094 0.25172 0.27746 Eigenvalues --- 0.30024 0.31884 0.32673 0.34095 0.34521 Eigenvalues --- 0.35501 0.36058 0.36657 0.37067 0.37781 Eigenvalues --- 0.38275 0.44078 0.45077 0.46987 0.50443 Eigenvalues --- 0.52665 0.56151 0.63613 0.76162 0.82860 Eigenvalues --- 1.18322 1.21040 2.21531 Eigenvectors required to have negative eigenvalues: D60 D50 D52 A46 A25 1 0.28826 -0.25957 -0.25266 -0.25147 0.19418 D11 D66 D59 D65 R20 1 -0.18786 0.18610 -0.18601 0.17759 -0.17154 RFO step: Lambda0=2.345353592D-09 Lambda=-2.69502576D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224435 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 0.00002 0.00000 0.00008 0.00008 2.63481 R2 2.63945 0.00004 0.00000 0.00031 0.00031 2.63976 R3 2.07774 0.00000 0.00000 -0.00003 -0.00003 2.07771 R4 2.81524 -0.00009 0.00000 -0.00038 -0.00038 2.81486 R5 2.08291 0.00000 0.00000 0.00002 0.00002 2.08293 R6 2.87612 0.00007 0.00000 0.00019 0.00019 2.87632 R7 2.12402 0.00002 0.00000 0.00066 0.00066 2.12468 R8 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R9 2.81539 -0.00009 0.00000 -0.00042 -0.00042 2.81497 R10 2.12394 0.00006 0.00000 0.00000 0.00000 2.12393 R11 2.12814 0.00001 0.00000 -0.00003 -0.00003 2.12811 R12 2.63512 0.00004 0.00000 -0.00014 -0.00014 2.63498 R13 2.08302 0.00001 0.00000 0.00000 0.00000 2.08302 R14 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R15 4.56903 -0.00001 0.00000 -0.00025 -0.00025 4.56879 R16 4.56366 0.00006 0.00000 -0.00920 -0.00920 4.55446 R17 2.81203 0.00001 0.00000 0.00013 0.00013 2.81217 R18 2.66407 -0.00002 0.00000 -0.00013 -0.00013 2.66394 R19 2.30656 -0.00012 0.00000 -0.00002 -0.00002 2.30654 R20 2.66457 0.00007 0.00000 0.00037 0.00037 2.66494 R21 2.06460 -0.00001 0.00000 0.00003 0.00003 2.06463 R22 2.81262 -0.00001 0.00000 -0.00040 -0.00040 2.81223 R23 2.06487 -0.00002 0.00000 -0.00044 -0.00044 2.06443 R24 2.66372 -0.00002 0.00000 0.00014 0.00014 2.66385 R25 2.30645 -0.00002 0.00000 0.00001 0.00001 2.30646 A1 2.06152 0.00001 0.00000 -0.00009 -0.00009 2.06143 A2 2.10777 0.00000 0.00000 0.00016 0.00016 2.10793 A3 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A4 2.08926 -0.00001 0.00000 -0.00040 -0.00040 2.08886 A5 2.10274 0.00001 0.00000 0.00012 0.00012 2.10286 A6 2.02216 0.00001 0.00000 0.00007 0.00007 2.02223 A7 1.98111 0.00002 0.00000 -0.00005 -0.00005 1.98106 A8 1.92342 0.00000 0.00000 -0.00007 -0.00007 1.92335 A9 1.87396 -0.00004 0.00000 -0.00042 -0.00042 1.87354 A10 1.92008 0.00001 0.00000 0.00034 0.00034 1.92042 A11 1.90550 0.00000 0.00000 -0.00009 -0.00009 1.90541 A12 1.85486 0.00001 0.00000 0.00029 0.00029 1.85515 A13 1.98137 0.00001 0.00000 0.00023 0.00023 1.98160 A14 1.91998 -0.00001 0.00000 -0.00028 -0.00028 1.91969 A15 1.90512 0.00003 0.00000 0.00028 0.00028 1.90540 A16 1.92455 -0.00003 0.00000 -0.00064 -0.00064 1.92392 A17 1.87400 -0.00007 0.00000 -0.00075 -0.00075 1.87325 A18 1.85380 0.00006 0.00000 0.00124 0.00123 1.85504 A19 2.08894 -0.00001 0.00000 0.00050 0.00049 2.08944 A20 2.02153 0.00001 0.00000 0.00023 0.00023 2.02176 A21 2.10194 0.00003 0.00000 0.00040 0.00040 2.10234 A22 2.06148 0.00000 0.00000 0.00011 0.00011 2.06159 A23 2.10134 0.00000 0.00000 -0.00014 -0.00014 2.10120 A24 2.10770 0.00001 0.00000 0.00002 0.00002 2.10773 A25 1.86517 0.00004 0.00000 -0.00177 -0.00178 1.86339 A26 1.61044 0.00013 0.00000 0.00063 0.00063 1.61107 A27 1.53888 -0.00003 0.00000 0.00359 0.00359 1.54247 A28 1.56105 -0.00011 0.00000 -0.00446 -0.00446 1.55659 A29 1.90336 -0.00002 0.00000 0.00006 0.00006 1.90341 A30 2.35380 -0.00001 0.00000 -0.00007 -0.00008 2.35372 A31 2.02602 0.00002 0.00000 0.00002 0.00003 2.02605 A32 1.86732 0.00000 0.00000 -0.00018 -0.00018 1.86714 A33 2.10237 -0.00006 0.00000 -0.00062 -0.00062 2.10175 A34 2.19930 0.00003 0.00000 -0.00021 -0.00021 2.19909 A35 1.86722 -0.00002 0.00000 0.00009 0.00009 1.86730 A36 2.19828 0.00005 0.00000 0.00030 0.00030 2.19858 A37 2.10133 -0.00002 0.00000 0.00055 0.00055 2.10189 A38 1.61075 0.00014 0.00000 0.00077 0.00077 1.61152 A39 1.53456 -0.00002 0.00000 -0.00236 -0.00236 1.53220 A40 1.56262 -0.00007 0.00000 0.00040 0.00041 1.56302 A41 1.90325 0.00000 0.00000 0.00005 0.00005 1.90331 A42 2.35331 -0.00001 0.00000 0.00020 0.00020 2.35350 A43 2.02662 0.00001 0.00000 -0.00025 -0.00025 2.02637 A44 1.88339 0.00004 0.00000 0.00002 0.00002 1.88341 A45 2.79319 -0.00003 0.00000 0.00533 0.00532 2.79851 A46 4.39846 -0.00010 0.00000 -0.00162 -0.00162 4.39684 D1 -0.59880 0.00002 0.00000 -0.00049 -0.00049 -0.59929 D2 2.94938 0.00000 0.00000 0.00009 0.00009 2.94947 D3 2.71220 0.00000 0.00000 -0.00101 -0.00101 2.71119 D4 -0.02281 -0.00002 0.00000 -0.00043 -0.00043 -0.02324 D5 -0.00178 0.00001 0.00000 -0.00035 -0.00035 -0.00213 D6 -2.97439 0.00001 0.00000 -0.00030 -0.00030 -2.97469 D7 2.97106 0.00003 0.00000 0.00019 0.00019 2.97125 D8 -0.00154 0.00002 0.00000 0.00023 0.00023 -0.00131 D9 0.57467 -0.00002 0.00000 0.00286 0.00286 0.57753 D10 2.73714 0.00002 0.00000 0.00322 0.00322 2.74035 D11 -1.53296 0.00000 0.00000 0.00330 0.00330 -1.52967 D12 -2.95538 0.00000 0.00000 0.00232 0.00232 -2.95306 D13 -0.79291 0.00003 0.00000 0.00267 0.00267 -0.79024 D14 1.22018 0.00002 0.00000 0.00275 0.00275 1.22293 D15 -0.00144 0.00000 0.00000 -0.00404 -0.00404 -0.00548 D16 2.16445 -0.00003 0.00000 -0.00493 -0.00493 2.15952 D17 -2.09115 0.00006 0.00000 -0.00343 -0.00343 -2.09459 D18 -2.16572 -0.00003 0.00000 -0.00417 -0.00417 -2.16990 D19 0.00016 -0.00006 0.00000 -0.00506 -0.00506 -0.00490 D20 2.02775 0.00003 0.00000 -0.00357 -0.00357 2.02418 D21 2.08833 -0.00004 0.00000 -0.00467 -0.00467 2.08366 D22 -2.02897 -0.00007 0.00000 -0.00556 -0.00556 -2.03453 D23 -0.00139 0.00002 0.00000 -0.00406 -0.00406 -0.00545 D24 -0.74355 -0.00002 0.00000 -0.00278 -0.00278 -0.74633 D25 1.45385 0.00002 0.00000 -0.00265 -0.00265 1.45120 D26 -2.76865 0.00002 0.00000 -0.00241 -0.00241 -2.77106 D27 -0.57304 0.00002 0.00000 0.00339 0.00339 -0.56966 D28 2.96184 -0.00007 0.00000 0.00031 0.00031 2.96215 D29 -2.73645 0.00004 0.00000 0.00408 0.00409 -2.73236 D30 0.79844 -0.00005 0.00000 0.00100 0.00100 0.79944 D31 1.53429 0.00002 0.00000 0.00337 0.00337 1.53766 D32 -1.21401 -0.00007 0.00000 0.00029 0.00029 -1.21373 D33 -1.29924 -0.00003 0.00000 0.00211 0.00211 -1.29714 D34 0.60210 -0.00002 0.00000 0.00246 0.00246 0.60456 D35 2.66758 -0.00004 0.00000 0.00172 0.00172 2.66930 D36 0.66159 0.00000 0.00000 0.00161 0.00161 0.66320 D37 2.56294 0.00002 0.00000 0.00197 0.00197 2.56490 D38 -1.65477 -0.00001 0.00000 0.00123 0.00123 -1.65354 D39 2.25481 0.00000 0.00000 0.00203 0.00204 2.25685 D40 -2.12703 0.00001 0.00000 0.00239 0.00239 -2.12464 D41 -0.06155 -0.00002 0.00000 0.00165 0.00165 -0.05990 D42 0.60057 -0.00003 0.00000 -0.00110 -0.00110 0.59947 D43 -2.71066 -0.00003 0.00000 -0.00116 -0.00116 -2.71181 D44 -2.95262 0.00005 0.00000 0.00209 0.00209 -2.95053 D45 0.01934 0.00006 0.00000 0.00203 0.00203 0.02137 D46 0.07321 -0.00002 0.00000 0.00394 0.00394 0.07715 D47 -1.82926 0.00000 0.00000 0.00379 0.00378 -1.82548 D48 2.42729 -0.00003 0.00000 0.00368 0.00368 2.43097 D49 -1.56266 0.00001 0.00000 -0.00312 -0.00312 -1.56577 D50 2.04611 0.00004 0.00000 -0.00117 -0.00117 2.04495 D51 -0.01195 0.00002 0.00000 0.00090 0.00090 -0.01105 D52 -2.68636 0.00005 0.00000 0.00285 0.00285 -2.68351 D53 3.12401 0.00002 0.00000 0.00256 0.00256 3.12657 D54 0.44960 0.00006 0.00000 0.00451 0.00451 0.45411 D55 1.62204 0.00006 0.00000 0.00024 0.00024 1.62229 D56 0.02031 -0.00007 0.00000 -0.00165 -0.00165 0.01866 D57 -3.11684 -0.00007 0.00000 -0.00297 -0.00297 -3.11980 D58 -0.00084 0.00004 0.00000 0.00018 0.00018 -0.00066 D59 -2.63724 0.00003 0.00000 -0.00186 -0.00186 -2.63911 D60 2.64017 -0.00003 0.00000 -0.00205 -0.00205 2.63813 D61 0.00377 -0.00004 0.00000 -0.00410 -0.00410 -0.00032 D62 1.55961 -0.00006 0.00000 -0.00344 -0.00344 1.55616 D63 0.01337 -0.00008 0.00000 -0.00121 -0.00121 0.01216 D64 -3.12457 -0.00001 0.00000 -0.00209 -0.00210 -3.12667 D65 -2.05348 -0.00003 0.00000 -0.00161 -0.00161 -2.05509 D66 2.68347 -0.00005 0.00000 0.00062 0.00062 2.68409 D67 -0.45448 0.00002 0.00000 -0.00026 -0.00026 -0.45474 D68 -1.62141 -0.00005 0.00000 0.00177 0.00177 -1.61963 D69 -0.02084 0.00009 0.00000 0.00177 0.00177 -0.01907 D70 3.11787 0.00004 0.00000 0.00247 0.00247 3.12034 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011150 0.001800 NO RMS Displacement 0.002245 0.001200 NO Predicted change in Energy=-1.346045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522973 2.422619 0.812532 2 6 0 0.701857 3.084034 0.892200 3 6 0 1.747425 2.589679 1.830919 4 6 0 1.737837 1.078067 2.008864 5 6 0 0.680210 0.392337 1.215032 6 6 0 -0.534284 1.035862 0.980206 7 1 0 2.764302 2.931401 1.494295 8 1 0 0.787455 4.140651 0.590269 9 1 0 -1.425161 2.948786 0.468945 10 1 0 2.748323 0.655152 1.757281 11 1 0 1.554534 0.834465 3.092961 12 1 0 0.746913 -0.707182 1.174457 13 1 0 -1.445895 0.457761 0.771319 14 1 0 1.563077 3.080551 2.827512 15 6 0 2.843754 2.627929 -0.902966 16 6 0 1.419500 2.199924 -0.956418 17 6 0 1.403732 0.799689 -0.789581 18 6 0 2.818291 0.364354 -0.634205 19 8 0 3.656987 1.495863 -0.692434 20 1 0 0.685312 2.788833 -1.511245 21 1 0 0.654832 0.113889 -1.192418 22 8 0 3.375977 -0.709970 -0.477693 23 8 0 3.425982 3.696155 -1.001408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394283 0.000000 3 C 2.493939 1.489562 0.000000 4 C 2.889688 2.518750 1.522081 0.000000 5 C 2.394097 2.711074 2.519241 1.489620 0.000000 6 C 1.396903 2.393908 2.888643 2.494485 1.394369 7 H 3.395561 2.153949 1.124334 2.180197 3.296706 8 H 2.172155 1.102238 2.205962 3.506431 3.801538 9 H 1.099476 2.172934 3.471201 3.984408 3.394801 10 H 3.836388 3.291787 2.179362 1.123936 2.154111 11 H 3.469672 3.260517 2.170423 1.126147 2.118144 12 H 3.396948 3.801976 3.507316 2.205738 1.102288 13 H 2.171210 3.394814 3.983105 3.471664 2.172898 14 H 2.973991 2.118289 1.126116 2.170407 3.256691 15 C 3.784169 2.831674 2.945764 3.479063 3.763603 16 C 2.636661 2.171186 2.833494 3.186346 2.920465 17 C 2.985442 2.922199 3.192054 2.832034 2.169768 18 C 4.182529 3.769067 3.489364 2.943227 2.826986 19 O 4.538267 3.710275 3.348159 3.339865 3.703700 20 H 2.644619 2.421562 3.512521 4.052863 3.629850 21 H 3.276780 3.628995 4.057569 3.514363 2.423633 22 O 5.165231 4.839627 4.343910 3.473262 3.368614 23 O 4.528413 3.373619 3.473315 4.331970 4.833951 6 7 8 9 10 6 C 0.000000 7 H 3.839014 0.000000 8 H 3.396875 2.487463 0.000000 9 H 2.171251 4.313148 2.516134 0.000000 10 H 3.394746 2.291447 4.166009 4.933411 0.000000 11 H 2.977828 2.901106 4.216959 4.498267 1.800368 12 H 2.171959 4.172702 4.883074 4.310657 2.490237 13 H 1.099486 4.936330 4.310953 2.509396 4.313067 14 H 3.462978 1.800738 2.594351 3.809169 2.903922 15 C 4.182362 2.417699 2.957439 4.495412 3.313287 16 C 2.987110 2.889558 2.560888 3.268723 3.393561 17 C 2.635115 3.407556 3.666854 3.768971 2.883630 18 C 3.781139 3.335140 4.459154 5.089511 2.410117 19 O 4.536086 2.763954 4.107851 5.411840 2.744735 20 H 3.281410 3.657294 2.500842 2.898420 4.414960 21 H 2.642788 4.427942 4.405721 3.888849 3.657376 22 O 4.523665 4.185985 5.600850 6.110119 2.693068 23 O 5.166010 2.692806 3.113332 5.123874 4.161405 11 12 13 14 15 11 H 0.000000 12 H 2.590287 0.000000 13 H 3.812414 2.515556 0.000000 14 H 2.261734 4.212557 4.490086 0.000000 15 C 4.565746 4.453695 5.090574 3.970072 0.000000 16 C 4.275533 3.666642 3.772359 3.887705 1.488135 17 C 3.885625 2.561155 3.267062 4.279146 2.330018 18 C 3.963566 2.951281 4.490825 4.575672 2.279617 19 O 4.380294 4.099661 5.409217 4.391551 1.409697 20 H 5.076792 4.408958 3.896927 4.436258 2.248280 21 H 4.437699 2.506937 2.896129 5.077975 3.345977 22 O 4.295638 3.105090 5.116060 5.345937 3.406713 23 O 5.334365 5.594746 6.112687 4.302327 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.410227 0.000000 18 C 2.330183 1.488165 0.000000 19 O 2.360452 2.360350 1.409650 0.000000 20 H 1.092556 2.234641 3.346176 3.342614 0.000000 21 H 2.234268 1.092451 2.248308 3.342569 2.694050 22 O 3.538992 2.503217 1.220525 2.234006 4.533159 23 O 2.503338 3.538910 3.406615 2.233856 2.931627 21 22 23 21 H 0.000000 22 O 2.931587 0.000000 23 O 4.533033 4.437423 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 -2.309742 0.690776 -0.665697 2 6 0 -1.376262 1.353875 0.129877 3 6 0 -0.970224 0.765421 1.436647 4 6 0 -0.960547 -0.756624 1.440247 5 6 0 -1.366088 -1.357165 0.138765 6 6 0 -2.305364 -0.706109 -0.660079 7 1 0 0.038084 1.157696 1.742525 8 1 0 -1.220951 2.439822 0.022510 9 1 0 -2.919689 1.242218 -1.395577 10 1 0 0.054053 -1.133695 1.742965 11 1 0 -1.681737 -1.129194 2.220814 12 1 0 -1.205421 -2.443196 0.039964 13 1 0 -2.912812 -1.267145 -1.384727 14 1 0 -1.700333 1.132444 2.211485 15 6 0 1.423217 1.141193 -0.238990 16 6 0 0.290869 0.704162 -1.100000 17 6 0 0.292980 -0.706063 -1.098754 18 6 0 1.427162 -1.138420 -0.237745 19 8 0 2.076186 0.002765 0.275653 20 1 0 -0.068852 1.345076 -1.908399 21 1 0 -0.065178 -1.348970 -1.906122 22 8 0 1.890836 -2.216424 0.097808 23 8 0 1.883831 2.220993 0.095157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203495 0.8806426 0.6752077 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 470.5566532377 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000656 -0.000188 -0.000507 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504175888100E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020307 -0.000117006 -0.000008327 2 6 -0.000097315 0.000073272 0.000022136 3 6 0.000267349 0.000013185 -0.000084637 4 6 0.000089598 0.000092003 0.000127009 5 6 -0.000175858 -0.000037952 0.000097908 6 6 0.000020739 0.000106024 -0.000100728 7 1 -0.000125039 -0.000089982 0.000100330 8 1 -0.000004770 0.000000444 -0.000007587 9 1 -0.000005994 -0.000002616 0.000011798 10 1 0.000081834 -0.000061670 0.000085688 11 1 -0.000012704 0.000028356 0.000005266 12 1 0.000038016 0.000007140 -0.000078574 13 1 -0.000004543 0.000000351 0.000004095 14 1 -0.000016766 0.000003819 -0.000001716 15 6 0.000070792 0.000070575 0.000021244 16 6 -0.000058654 -0.000172570 0.000010155 17 6 0.000006075 0.000244998 -0.000067418 18 6 0.000042261 0.000020169 0.000020438 19 8 -0.000056354 -0.000027475 -0.000116894 20 1 0.000019358 -0.000025124 -0.000062341 21 1 -0.000044708 -0.000069116 -0.000038382 22 8 0.000008919 -0.000012750 0.000006193 23 8 -0.000062544 -0.000044079 0.000054348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267349 RMS 0.000077686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180558 RMS 0.000040693 Search for a saddle point. Step number 65 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 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06572 0.00157 0.00553 0.00766 0.00940 Eigenvalues --- 0.01364 0.01569 0.01783 0.02135 0.02365 Eigenvalues --- 0.02382 0.02886 0.03215 0.03292 0.03637 Eigenvalues --- 0.04027 0.04611 0.04874 0.06174 0.06572 Eigenvalues --- 0.07087 0.08090 0.08165 0.08801 0.09489 Eigenvalues --- 0.09627 0.10135 0.10971 0.11148 0.11317 Eigenvalues --- 0.12007 0.12780 0.16408 0.17913 0.18922 Eigenvalues --- 0.19568 0.20543 0.22095 0.25170 0.27733 Eigenvalues --- 0.30053 0.31913 0.32762 0.34103 0.34510 Eigenvalues --- 0.35500 0.36069 0.36658 0.37081 0.37804 Eigenvalues --- 0.38320 0.44062 0.45090 0.46971 0.50304 Eigenvalues --- 0.52635 0.56065 0.63569 0.76139 0.82785 Eigenvalues --- 1.18322 1.20968 2.20914 Eigenvectors required to have negative eigenvalues: D60 D50 A46 D52 A25 1 0.28838 -0.25810 -0.25234 -0.25185 0.19327 D59 D11 D66 D65 R20 1 -0.18697 -0.18679 0.18625 0.17961 -0.17155 RFO step: Lambda0=2.372470866D-09 Lambda=-1.18830113D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097525 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 0.00000 0.00000 -0.00003 -0.00003 2.63478 R2 2.63976 -0.00010 0.00000 -0.00023 -0.00023 2.63953 R3 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R4 2.81486 0.00008 0.00000 0.00032 0.00032 2.81518 R5 2.08293 0.00000 0.00000 -0.00002 -0.00002 2.08291 R6 2.87632 -0.00003 0.00000 -0.00004 -0.00004 2.87627 R7 2.12468 -0.00018 0.00000 -0.00065 -0.00065 2.12403 R8 2.12805 0.00000 0.00000 0.00006 0.00006 2.12811 R9 2.81497 0.00012 0.00000 0.00040 0.00040 2.81538 R10 2.12393 0.00006 0.00000 -0.00003 -0.00003 2.12391 R11 2.12811 0.00000 0.00000 0.00001 0.00001 2.12812 R12 2.63498 0.00000 0.00000 0.00000 0.00000 2.63497 R13 2.08302 0.00000 0.00000 -0.00002 -0.00002 2.08300 R14 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R15 4.56879 0.00006 0.00000 0.00009 0.00010 4.56888 R16 4.55446 0.00011 0.00000 0.00195 0.00195 4.55641 R17 2.81217 0.00005 0.00000 0.00007 0.00007 2.81223 R18 2.66394 -0.00002 0.00000 0.00001 0.00001 2.66395 R19 2.30654 -0.00007 0.00000 -0.00001 -0.00001 2.30653 R20 2.66494 -0.00016 0.00000 -0.00036 -0.00035 2.66459 R21 2.06463 0.00001 0.00000 0.00000 0.00000 2.06463 R22 2.81223 0.00005 0.00000 0.00022 0.00022 2.81244 R23 2.06443 0.00009 0.00000 0.00026 0.00026 2.06469 R24 2.66385 -0.00005 0.00000 -0.00005 -0.00005 2.66380 R25 2.30646 0.00002 0.00000 0.00001 0.00001 2.30646 A1 2.06143 0.00002 0.00000 0.00005 0.00005 2.06148 A2 2.10793 0.00000 0.00000 -0.00008 -0.00008 2.10785 A3 2.10128 -0.00001 0.00000 -0.00003 -0.00003 2.10125 A4 2.08886 0.00001 0.00000 0.00011 0.00011 2.08896 A5 2.10286 -0.00001 0.00000 0.00003 0.00003 2.10289 A6 2.02223 0.00000 0.00000 -0.00004 -0.00004 2.02219 A7 1.98106 0.00000 0.00000 0.00009 0.00009 1.98115 A8 1.92335 0.00001 0.00000 0.00028 0.00028 1.92363 A9 1.87354 -0.00001 0.00000 -0.00012 -0.00012 1.87342 A10 1.92042 0.00001 0.00000 0.00002 0.00002 1.92044 A11 1.90541 -0.00001 0.00000 -0.00018 -0.00018 1.90523 A12 1.85515 0.00001 0.00000 -0.00012 -0.00012 1.85503 A13 1.98160 -0.00003 0.00000 -0.00021 -0.00021 1.98139 A14 1.91969 0.00002 0.00000 0.00025 0.00025 1.91994 A15 1.90540 0.00000 0.00000 -0.00024 -0.00024 1.90516 A16 1.92392 0.00000 0.00000 0.00015 0.00015 1.92406 A17 1.87325 0.00001 0.00000 0.00015 0.00015 1.87340 A18 1.85504 0.00001 0.00000 -0.00010 -0.00010 1.85494 A19 2.08944 0.00002 0.00000 -0.00006 -0.00006 2.08938 A20 2.02176 0.00000 0.00000 -0.00008 -0.00008 2.02169 A21 2.10234 0.00000 0.00000 0.00006 0.00006 2.10240 A22 2.06159 0.00001 0.00000 0.00002 0.00002 2.06161 A23 2.10120 -0.00001 0.00000 0.00004 0.00004 2.10124 A24 2.10773 0.00000 0.00000 -0.00003 -0.00003 2.10770 A25 1.86339 0.00003 0.00000 0.00031 0.00031 1.86370 A26 1.61107 0.00012 0.00000 0.00005 0.00005 1.61113 A27 1.54247 -0.00002 0.00000 -0.00112 -0.00112 1.54135 A28 1.55659 -0.00007 0.00000 0.00102 0.00102 1.55761 A29 1.90341 -0.00002 0.00000 -0.00006 -0.00006 1.90335 A30 2.35372 -0.00001 0.00000 -0.00001 -0.00001 2.35371 A31 2.02605 0.00002 0.00000 0.00007 0.00007 2.02612 A32 1.86714 0.00001 0.00000 0.00006 0.00006 1.86720 A33 2.10175 -0.00001 0.00000 0.00036 0.00036 2.10211 A34 2.19909 0.00000 0.00000 -0.00011 -0.00011 2.19898 A35 1.86730 0.00002 0.00000 0.00007 0.00007 1.86738 A36 2.19858 0.00002 0.00000 0.00000 0.00000 2.19858 A37 2.10189 -0.00004 0.00000 -0.00021 -0.00021 2.10168 A38 1.61152 0.00012 0.00000 0.00024 0.00024 1.61176 A39 1.53220 -0.00004 0.00000 0.00193 0.00193 1.53412 A40 1.56302 -0.00004 0.00000 -0.00170 -0.00170 1.56132 A41 1.90331 -0.00002 0.00000 -0.00012 -0.00012 1.90319 A42 2.35350 -0.00001 0.00000 0.00003 0.00003 2.35354 A43 2.02637 0.00002 0.00000 0.00009 0.00009 2.02646 A44 1.88341 0.00000 0.00000 0.00007 0.00007 1.88347 A45 2.79851 -0.00007 0.00000 -0.00236 -0.00236 2.79614 A46 4.39684 -0.00002 0.00000 0.00051 0.00051 4.39736 D1 -0.59929 0.00001 0.00000 -0.00005 -0.00005 -0.59934 D2 2.94947 -0.00001 0.00000 -0.00034 -0.00034 2.94913 D3 2.71119 0.00001 0.00000 0.00036 0.00036 2.71155 D4 -0.02324 -0.00001 0.00000 0.00008 0.00008 -0.02316 D5 -0.00213 0.00002 0.00000 0.00062 0.00062 -0.00151 D6 -2.97469 0.00001 0.00000 0.00044 0.00044 -2.97425 D7 2.97125 0.00002 0.00000 0.00021 0.00021 2.97145 D8 -0.00131 0.00000 0.00000 0.00002 0.00002 -0.00129 D9 0.57753 -0.00004 0.00000 -0.00115 -0.00115 0.57638 D10 2.74035 -0.00002 0.00000 -0.00084 -0.00084 2.73952 D11 -1.52967 -0.00002 0.00000 -0.00090 -0.00090 -1.53056 D12 -2.95306 -0.00002 0.00000 -0.00086 -0.00086 -2.95392 D13 -0.79024 0.00000 0.00000 -0.00055 -0.00055 -0.79078 D14 1.22293 0.00000 0.00000 -0.00061 -0.00061 1.22232 D15 -0.00548 0.00002 0.00000 0.00161 0.00161 -0.00387 D16 2.15952 0.00000 0.00000 0.00184 0.00184 2.16136 D17 -2.09459 0.00002 0.00000 0.00172 0.00172 -2.09287 D18 -2.16990 0.00000 0.00000 0.00115 0.00115 -2.16874 D19 -0.00490 -0.00002 0.00000 0.00138 0.00138 -0.00351 D20 2.02418 0.00001 0.00000 0.00126 0.00127 2.02544 D21 2.08366 0.00000 0.00000 0.00139 0.00139 2.08505 D22 -2.03453 -0.00002 0.00000 0.00162 0.00162 -2.03291 D23 -0.00545 0.00000 0.00000 0.00150 0.00150 -0.00395 D24 -0.74633 -0.00001 0.00000 0.00110 0.00110 -0.74523 D25 1.45120 0.00001 0.00000 0.00143 0.00143 1.45263 D26 -2.77106 0.00000 0.00000 0.00117 0.00117 -2.76990 D27 -0.56966 0.00002 0.00000 -0.00115 -0.00115 -0.57080 D28 2.96215 -0.00003 0.00000 -0.00096 -0.00096 2.96119 D29 -2.73236 0.00003 0.00000 -0.00144 -0.00144 -2.73380 D30 0.79944 -0.00003 0.00000 -0.00124 -0.00124 0.79820 D31 1.53766 0.00001 0.00000 -0.00148 -0.00148 1.53618 D32 -1.21373 -0.00005 0.00000 -0.00128 -0.00128 -1.21501 D33 -1.29714 0.00000 0.00000 -0.00080 -0.00080 -1.29794 D34 0.60456 0.00000 0.00000 -0.00135 -0.00135 0.60322 D35 2.66930 0.00000 0.00000 -0.00108 -0.00108 2.66823 D36 0.66320 -0.00003 0.00000 -0.00067 -0.00067 0.66253 D37 2.56490 -0.00003 0.00000 -0.00122 -0.00121 2.56369 D38 -1.65354 -0.00004 0.00000 -0.00095 -0.00095 -1.65449 D39 2.25685 0.00001 0.00000 -0.00088 -0.00088 2.25597 D40 -2.12464 0.00001 0.00000 -0.00143 -0.00143 -2.12606 D41 -0.05990 0.00000 0.00000 -0.00116 -0.00116 -0.06105 D42 0.59947 -0.00003 0.00000 0.00001 0.00001 0.59948 D43 -2.71181 -0.00002 0.00000 0.00020 0.00020 -2.71161 D44 -2.95053 0.00002 0.00000 -0.00022 -0.00022 -2.95075 D45 0.02137 0.00004 0.00000 -0.00003 -0.00003 0.02134 D46 0.07715 -0.00003 0.00000 -0.00167 -0.00167 0.07548 D47 -1.82548 -0.00001 0.00000 -0.00157 -0.00157 -1.82705 D48 2.43097 -0.00004 0.00000 -0.00164 -0.00164 2.42933 D49 -1.56577 0.00003 0.00000 0.00155 0.00155 -1.56423 D50 2.04495 0.00003 0.00000 0.00102 0.00102 2.04597 D51 -0.01105 0.00005 0.00000 0.00038 0.00038 -0.01067 D52 -2.68351 0.00006 0.00000 -0.00015 -0.00015 -2.68366 D53 3.12657 0.00000 0.00000 0.00005 0.00005 3.12662 D54 0.45411 0.00001 0.00000 -0.00048 -0.00048 0.45363 D55 1.62229 0.00005 0.00000 -0.00109 -0.00109 1.62120 D56 0.01866 -0.00007 0.00000 -0.00076 -0.00076 0.01790 D57 -3.11980 -0.00004 0.00000 -0.00050 -0.00050 -3.12030 D58 -0.00066 -0.00001 0.00000 0.00014 0.00014 -0.00052 D59 -2.63911 0.00000 0.00000 0.00047 0.00047 -2.63863 D60 2.63813 -0.00002 0.00000 0.00087 0.00087 2.63899 D61 -0.00032 -0.00001 0.00000 0.00120 0.00120 0.00088 D62 1.55616 -0.00004 0.00000 0.00151 0.00151 1.55767 D63 0.01216 -0.00004 0.00000 -0.00061 -0.00061 0.01155 D64 -3.12667 0.00002 0.00000 -0.00066 -0.00066 -3.12732 D65 -2.05509 -0.00003 0.00000 0.00126 0.00126 -2.05383 D66 2.68409 -0.00003 0.00000 -0.00086 -0.00086 2.68323 D67 -0.45474 0.00003 0.00000 -0.00090 -0.00090 -0.45564 D68 -1.61963 -0.00005 0.00000 -0.00007 -0.00007 -1.61971 D69 -0.01907 0.00007 0.00000 0.00085 0.00085 -0.01822 D70 3.12034 0.00002 0.00000 0.00088 0.00088 3.12123 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-5.929558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522707 2.422832 0.812745 2 6 0 0.702257 3.083962 0.892443 3 6 0 1.748161 2.589026 1.830750 4 6 0 1.737522 1.077522 2.009355 5 6 0 0.679974 0.392238 1.214635 6 6 0 -0.534310 1.036114 0.979686 7 1 0 2.764886 2.929785 1.493845 8 1 0 0.788089 4.140617 0.590746 9 1 0 -1.424766 2.949322 0.469273 10 1 0 2.747952 0.653677 1.759176 11 1 0 1.552953 0.834772 3.093433 12 1 0 0.746503 -0.707271 1.173736 13 1 0 -1.445980 0.458253 0.770335 14 1 0 1.564627 3.080303 2.827328 15 6 0 2.843092 2.628558 -0.903791 16 6 0 1.419022 2.199776 -0.956875 17 6 0 1.403917 0.799811 -0.789300 18 6 0 2.818754 0.365103 -0.633596 19 8 0 3.656905 1.496911 -0.693214 20 1 0 0.684105 2.788014 -1.511449 21 1 0 0.655430 0.113318 -1.192098 22 8 0 3.376860 -0.708835 -0.475909 23 8 0 3.424740 3.697041 -1.002832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394268 0.000000 3 C 2.494152 1.489730 0.000000 4 C 2.889700 2.518942 1.522057 0.000000 5 C 2.394007 2.711030 2.519226 1.489833 0.000000 6 C 1.396779 2.393824 2.888861 2.494625 1.394369 7 H 3.395463 2.154041 1.123989 2.179933 3.296053 8 H 2.172154 1.102228 2.206078 3.506625 3.801483 9 H 1.099488 2.172884 3.471440 3.984413 3.394727 10 H 3.837037 3.292777 2.179514 1.123923 2.154393 11 H 3.468694 3.259893 2.170226 1.126153 2.118446 12 H 3.396873 3.801911 3.507215 2.205870 1.102278 13 H 2.171129 3.394729 3.983367 3.471794 2.172888 14 H 2.974521 2.118367 1.126147 2.170278 3.257159 15 C 3.783837 2.831435 2.945870 3.480577 3.764032 16 C 2.636593 2.171523 2.833849 3.187384 2.920418 17 C 2.985402 2.921974 3.191309 2.832117 2.169324 18 C 4.182286 3.768362 3.487837 2.943092 2.826849 19 O 4.538105 3.709849 3.347598 3.341226 3.704363 20 H 2.644169 2.422108 3.513133 4.053582 3.629228 21 H 3.277386 3.629357 4.057191 3.514244 2.422965 22 O 5.164745 4.838512 4.341569 3.472036 3.368010 23 O 4.527943 3.373402 3.473874 4.333804 4.834524 6 7 8 9 10 6 C 0.000000 7 H 3.838626 0.000000 8 H 3.396756 2.487856 0.000000 9 H 2.171128 4.313155 2.516081 0.000000 10 H 3.395160 2.291584 4.167139 4.934106 0.000000 11 H 2.977437 2.901128 4.216286 4.497148 1.800294 12 H 2.171987 4.171872 4.882993 4.310608 2.490124 13 H 1.099497 4.935923 4.310814 2.509285 4.313359 14 H 3.463817 1.800404 2.594143 3.809730 2.903399 15 C 4.182130 2.417749 2.956857 4.494753 3.316715 16 C 2.986618 2.889688 2.561264 3.268462 3.396088 17 C 2.634744 3.406139 3.666709 3.769065 2.884878 18 C 3.781002 3.332642 4.458377 5.089398 2.411151 19 O 4.536211 2.762617 4.107048 5.411492 2.747991 20 H 3.280159 3.658079 2.501913 2.897691 4.417222 21 H 2.642665 4.426802 4.406276 3.889767 3.657957 22 O 4.523368 4.182583 5.599703 6.109917 2.692131 23 O 5.165752 2.693972 3.112584 5.122878 4.165189 11 12 13 14 15 11 H 0.000000 12 H 2.591041 0.000000 13 H 3.812107 2.515584 0.000000 14 H 2.261273 4.213005 4.491117 0.000000 15 C 4.567267 4.454162 5.090095 3.969861 0.000000 16 C 4.276234 3.666430 3.771524 3.888024 1.488170 17 C 3.885750 2.560664 3.266655 4.278607 2.329946 18 C 3.964037 2.951383 4.490842 4.574183 2.279655 19 O 4.382207 4.100531 5.409272 4.390783 1.409702 20 H 5.076908 4.408076 3.895072 4.436861 2.248533 21 H 4.437547 2.505759 2.895867 5.077935 3.345955 22 O 4.295296 3.104853 5.116152 5.343513 3.406784 23 O 5.336250 5.595388 6.112101 4.302385 1.220565 16 17 18 19 20 16 C 0.000000 17 C 1.410039 0.000000 18 C 2.330190 1.488281 0.000000 19 O 2.360436 2.360326 1.409624 0.000000 20 H 1.092556 2.234408 3.346320 3.342753 0.000000 21 H 2.234213 1.092589 2.248397 3.342464 2.693847 22 O 3.538994 2.503344 1.220528 2.234046 4.533346 23 O 2.503362 3.538822 3.406665 2.233906 2.931911 21 22 23 21 H 0.000000 22 O 2.931730 0.000000 23 O 4.532987 4.437531 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 -2.309055 0.693290 -0.664703 2 6 0 -1.374936 1.354530 0.131643 3 6 0 -0.968886 0.763898 1.437619 4 6 0 -0.961714 -0.758141 1.439670 5 6 0 -1.367192 -1.356484 0.136914 6 6 0 -2.305685 -0.703480 -0.661260 7 1 0 0.039833 1.154105 1.743521 8 1 0 -1.218657 2.440467 0.025701 9 1 0 -2.918496 1.246281 -1.393850 10 1 0 0.051826 -1.137448 1.743096 11 1 0 -1.684354 -1.130067 2.219210 12 1 0 -1.207393 -2.442500 0.036661 13 1 0 -2.913387 -1.262989 -1.386891 14 1 0 -1.698058 1.131157 2.213271 15 6 0 1.424013 1.140712 -0.238745 16 6 0 0.291348 0.704674 -1.099901 17 6 0 0.292428 -0.705364 -1.099075 18 6 0 1.426230 -1.138942 -0.237980 19 8 0 2.076452 0.001643 0.275165 20 1 0 -0.068513 1.345997 -1.907914 21 1 0 -0.065857 -1.347848 -1.906909 22 8 0 1.888688 -2.217417 0.097746 23 8 0 1.885328 2.220112 0.095715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202740 0.8806995 0.6752646 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 470.5577767147 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 0.000003 0.000352 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504183897877E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027799 0.000019633 -0.000055519 2 6 -0.000002189 0.000033908 0.000093201 3 6 0.000016758 0.000016283 -0.000064057 4 6 -0.000047792 0.000037103 0.000050768 5 6 -0.000042124 -0.000002616 0.000209671 6 6 0.000004743 -0.000021700 -0.000034874 7 1 0.000045707 -0.000019530 0.000008163 8 1 -0.000000021 -0.000001253 -0.000008066 9 1 -0.000007095 0.000002998 0.000020063 10 1 0.000067577 -0.000053281 0.000051390 11 1 -0.000029031 -0.000000586 -0.000009899 12 1 0.000035930 0.000004383 -0.000070762 13 1 -0.000001368 0.000000565 0.000004056 14 1 -0.000027454 0.000009719 -0.000009128 15 6 0.000023548 0.000063613 -0.000041082 16 6 -0.000025821 -0.000013193 0.000048042 17 6 0.000005411 -0.000034831 -0.000102083 18 6 -0.000010337 0.000043957 0.000001600 19 8 -0.000032296 -0.000019094 -0.000073848 20 1 0.000044839 -0.000004061 -0.000056918 21 1 0.000012646 -0.000018069 -0.000021711 22 8 -0.000000441 0.000009870 -0.000005216 23 8 -0.000058988 -0.000053817 0.000066210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209671 RMS 0.000045182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142451 RMS 0.000035765 Search for a saddle point. Step number 66 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 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06612 -0.00102 0.00559 0.00751 0.00879 Eigenvalues --- 0.01344 0.01525 0.01679 0.01990 0.02345 Eigenvalues --- 0.02385 0.02883 0.03212 0.03285 0.03602 Eigenvalues --- 0.04031 0.04454 0.04863 0.06132 0.06482 Eigenvalues --- 0.07083 0.08061 0.08167 0.08765 0.09423 Eigenvalues --- 0.09630 0.10124 0.10968 0.11143 0.11309 Eigenvalues --- 0.12044 0.12758 0.16403 0.17910 0.18954 Eigenvalues --- 0.19575 0.20547 0.22074 0.25168 0.27796 Eigenvalues --- 0.30081 0.31979 0.32861 0.34109 0.34518 Eigenvalues --- 0.35500 0.36078 0.36658 0.37096 0.37831 Eigenvalues --- 0.38372 0.44040 0.45122 0.46962 0.50196 Eigenvalues --- 0.52603 0.55997 0.63554 0.76122 0.82746 Eigenvalues --- 1.18321 1.20917 2.20088 Eigenvectors required to have negative eigenvalues: D60 A46 D52 D50 A25 1 0.29404 -0.25113 -0.25001 -0.24942 0.19476 D65 D11 D59 D66 R20 1 0.19080 -0.18940 -0.18594 0.17974 -0.17269 RFO step: Lambda0=3.329449972D-08 Lambda=-1.02312115D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.06786676 RMS(Int)= 0.00283907 Iteration 2 RMS(Cart)= 0.00361512 RMS(Int)= 0.00096712 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00096709 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63478 -0.00001 0.00000 0.00137 0.00157 2.63635 R2 2.63953 0.00003 0.00000 0.00845 0.00853 2.64806 R3 2.07773 0.00000 0.00000 -0.00046 -0.00046 2.07728 R4 2.81518 -0.00005 0.00000 -0.00634 -0.00627 2.80891 R5 2.08291 0.00000 0.00000 0.00128 0.00128 2.08419 R6 2.87627 0.00001 0.00000 -0.00064 0.00065 2.87692 R7 2.12403 0.00001 0.00000 0.02242 0.02288 2.14691 R8 2.12811 0.00000 0.00000 -0.00129 -0.00129 2.12682 R9 2.81538 -0.00006 0.00000 -0.01071 -0.01082 2.80455 R10 2.12391 0.00008 0.00000 0.00055 0.00084 2.12474 R11 2.12812 0.00000 0.00000 0.00041 0.00041 2.12853 R12 2.63497 0.00000 0.00000 0.00090 0.00077 2.63575 R13 2.08300 0.00000 0.00000 -0.00018 -0.00018 2.08283 R14 2.07775 0.00000 0.00000 -0.00110 -0.00110 2.07665 R15 4.56888 0.00005 0.00000 -0.08937 -0.08838 4.48051 R16 4.55641 0.00014 0.00000 0.10067 0.09983 4.65625 R17 2.81223 0.00000 0.00000 -0.00607 -0.00602 2.80622 R18 2.66395 -0.00002 0.00000 0.00041 -0.00117 2.66278 R19 2.30653 -0.00008 0.00000 0.00071 0.00071 2.30725 R20 2.66459 0.00001 0.00000 0.01419 0.01430 2.67889 R21 2.06463 0.00000 0.00000 0.00038 0.00038 2.06501 R22 2.81244 -0.00002 0.00000 -0.00529 -0.00528 2.80717 R23 2.06469 0.00001 0.00000 -0.01057 -0.01057 2.05412 R24 2.66380 -0.00002 0.00000 -0.00013 -0.00101 2.66279 R25 2.30646 -0.00001 0.00000 0.00017 0.00017 2.30663 A1 2.06148 0.00000 0.00000 0.00057 0.00057 2.06205 A2 2.10785 0.00000 0.00000 -0.00089 -0.00089 2.10696 A3 2.10125 0.00000 0.00000 0.00058 0.00062 2.10187 A4 2.08896 -0.00001 0.00000 0.00920 0.00886 2.09783 A5 2.10289 0.00000 0.00000 -0.00335 -0.00333 2.09957 A6 2.02219 0.00001 0.00000 -0.00242 -0.00218 2.02002 A7 1.98115 0.00002 0.00000 -0.00091 -0.00269 1.97845 A8 1.92363 0.00000 0.00000 0.00322 0.00218 1.92581 A9 1.87342 -0.00003 0.00000 0.00435 0.00474 1.87816 A10 1.92044 0.00000 0.00000 -0.00458 -0.00235 1.91809 A11 1.90523 0.00000 0.00000 0.00142 0.00181 1.90705 A12 1.85503 0.00001 0.00000 -0.00346 -0.00359 1.85143 A13 1.98139 0.00000 0.00000 0.00243 0.00100 1.98239 A14 1.91994 0.00001 0.00000 0.00620 0.00710 1.92704 A15 1.90516 0.00004 0.00000 -0.00063 0.00044 1.90560 A16 1.92406 -0.00001 0.00000 -0.00032 -0.00036 1.92370 A17 1.87340 -0.00006 0.00000 -0.01238 -0.01284 1.86056 A18 1.85494 0.00003 0.00000 0.00438 0.00430 1.85924 A19 2.08938 0.00000 0.00000 -0.01139 -0.01193 2.07744 A20 2.02169 0.00000 0.00000 0.00476 0.00505 2.02673 A21 2.10240 0.00001 0.00000 0.00210 0.00229 2.10470 A22 2.06161 0.00000 0.00000 -0.00639 -0.00673 2.05489 A23 2.10124 0.00000 0.00000 0.00203 0.00223 2.10347 A24 2.10770 0.00000 0.00000 0.00380 0.00395 2.11165 A25 1.86370 0.00008 0.00000 0.04154 0.03808 1.90179 A26 1.61113 0.00014 0.00000 0.00505 0.00410 1.61523 A27 1.54135 -0.00004 0.00000 -0.11800 -0.11986 1.42149 A28 1.55761 -0.00009 0.00000 0.08856 0.08959 1.64721 A29 1.90335 -0.00002 0.00000 -0.00167 -0.00195 1.90141 A30 2.35371 0.00000 0.00000 0.00710 0.00612 2.35982 A31 2.02612 0.00001 0.00000 -0.00546 -0.00421 2.02191 A32 1.86720 0.00001 0.00000 0.00472 0.00446 1.87166 A33 2.10211 -0.00004 0.00000 -0.01366 -0.01356 2.08855 A34 2.19898 0.00002 0.00000 0.00667 0.00720 2.20618 A35 1.86738 -0.00001 0.00000 -0.00920 -0.00965 1.85772 A36 2.19858 0.00003 0.00000 -0.00313 -0.00243 2.19615 A37 2.10168 -0.00002 0.00000 0.00366 0.00361 2.10530 A38 1.61176 0.00012 0.00000 0.01171 0.01050 1.62226 A39 1.53412 -0.00004 0.00000 0.10402 0.10133 1.63546 A40 1.56132 -0.00004 0.00000 -0.09088 -0.08872 1.47260 A41 1.90319 0.00000 0.00000 0.00695 0.00673 1.90992 A42 2.35354 -0.00001 0.00000 -0.00158 -0.00185 2.35169 A43 2.02646 0.00001 0.00000 -0.00536 -0.00488 2.02158 A44 1.88347 0.00002 0.00000 -0.00091 -0.00026 1.88321 A45 2.79614 -0.00004 0.00000 -0.15276 -0.15519 2.64096 A46 4.39736 -0.00011 0.00000 0.00515 0.00521 4.40257 D1 -0.59934 0.00002 0.00000 0.00651 0.00687 -0.59246 D2 2.94913 0.00001 0.00000 -0.00261 -0.00222 2.94691 D3 2.71155 0.00000 0.00000 0.00470 0.00479 2.71634 D4 -0.02316 -0.00001 0.00000 -0.00443 -0.00430 -0.02747 D5 -0.00151 0.00001 0.00000 0.01737 0.01730 0.01579 D6 -2.97425 0.00000 0.00000 0.02071 0.02047 -2.95378 D7 2.97145 0.00002 0.00000 0.01903 0.01922 2.99068 D8 -0.00129 0.00001 0.00000 0.02237 0.02240 0.02111 D9 0.57638 -0.00002 0.00000 -0.06897 -0.06913 0.50724 D10 2.73952 0.00000 0.00000 -0.07318 -0.07253 2.66699 D11 -1.53056 -0.00001 0.00000 -0.07319 -0.07301 -1.60358 D12 -2.95392 0.00000 0.00000 -0.06062 -0.06085 -3.01477 D13 -0.79078 0.00001 0.00000 -0.06483 -0.06424 -0.85503 D14 1.22232 0.00000 0.00000 -0.06484 -0.06473 1.15760 D15 -0.00387 0.00000 0.00000 0.09981 0.09999 0.09612 D16 2.16136 -0.00001 0.00000 0.10596 0.10577 2.26714 D17 -2.09287 0.00005 0.00000 0.11439 0.11530 -1.97757 D18 -2.16874 -0.00002 0.00000 0.09978 0.10090 -2.06784 D19 -0.00351 -0.00002 0.00000 0.10592 0.10669 0.10318 D20 2.02544 0.00003 0.00000 0.11435 0.11622 2.14166 D21 2.08505 -0.00002 0.00000 0.10573 0.10552 2.19057 D22 -2.03291 -0.00003 0.00000 0.11188 0.11131 -1.92160 D23 -0.00395 0.00003 0.00000 0.12031 0.12084 0.11689 D24 -0.74523 -0.00003 0.00000 0.10128 0.10114 -0.64409 D25 1.45263 -0.00001 0.00000 0.09913 0.09755 1.55018 D26 -2.76990 0.00000 0.00000 0.09643 0.09644 -2.67346 D27 -0.57080 0.00001 0.00000 -0.08256 -0.08252 -0.65333 D28 2.96119 -0.00003 0.00000 -0.07110 -0.07118 2.89001 D29 -2.73380 0.00001 0.00000 -0.09226 -0.09235 -2.82615 D30 0.79820 -0.00003 0.00000 -0.08080 -0.08101 0.71719 D31 1.53618 0.00002 0.00000 -0.09041 -0.09017 1.44601 D32 -1.21501 -0.00002 0.00000 -0.07895 -0.07882 -1.29384 D33 -1.29794 -0.00003 0.00000 -0.07714 -0.07612 -1.37405 D34 0.60322 -0.00001 0.00000 -0.08885 -0.08644 0.51678 D35 2.66823 -0.00003 0.00000 -0.08657 -0.08607 2.58216 D36 0.66253 -0.00002 0.00000 -0.04741 -0.04780 0.61473 D37 2.56369 0.00000 0.00000 -0.05912 -0.05812 2.50556 D38 -1.65449 -0.00002 0.00000 -0.05683 -0.05775 -1.71224 D39 2.25597 0.00002 0.00000 -0.07436 -0.07410 2.18187 D40 -2.12606 0.00004 0.00000 -0.08607 -0.08443 -2.21049 D41 -0.06105 0.00002 0.00000 -0.08378 -0.08405 -0.14511 D42 0.59948 -0.00002 0.00000 0.01839 0.01802 0.61751 D43 -2.71161 -0.00001 0.00000 0.01485 0.01465 -2.69696 D44 -2.95075 0.00003 0.00000 0.00679 0.00658 -2.94417 D45 0.02134 0.00003 0.00000 0.00325 0.00321 0.02455 D46 0.07548 -0.00004 0.00000 -0.13128 -0.13257 -0.05710 D47 -1.82705 -0.00002 0.00000 -0.12568 -0.12859 -1.95564 D48 2.42933 -0.00004 0.00000 -0.12018 -0.11779 2.31154 D49 -1.56423 0.00002 0.00000 0.09291 0.09532 -1.46891 D50 2.04597 0.00003 0.00000 0.09452 0.09608 2.14205 D51 -0.01067 0.00003 0.00000 -0.03031 -0.03009 -0.04076 D52 -2.68366 0.00004 0.00000 -0.02870 -0.02932 -2.71298 D53 3.12662 0.00000 0.00000 -0.03761 -0.03699 3.08964 D54 0.45363 0.00001 0.00000 -0.03600 -0.03622 0.41741 D55 1.62120 0.00007 0.00000 -0.01946 -0.02116 1.60004 D56 0.01790 -0.00006 0.00000 0.01583 0.01549 0.03339 D57 -3.12030 -0.00004 0.00000 0.02155 0.02086 -3.09944 D58 -0.00052 0.00002 0.00000 0.03151 0.03141 0.03089 D59 -2.63863 0.00002 0.00000 0.04810 0.04729 -2.59135 D60 2.63899 -0.00002 0.00000 0.02269 0.02330 2.66229 D61 0.00088 -0.00002 0.00000 0.03928 0.03918 0.04005 D62 1.55767 -0.00005 0.00000 0.09144 0.08857 1.64624 D63 0.01155 -0.00006 0.00000 -0.02291 -0.02299 -0.01144 D64 -3.12732 0.00002 0.00000 -0.02533 -0.02610 3.12976 D65 -2.05383 -0.00004 0.00000 0.07390 0.07189 -1.98194 D66 2.68323 -0.00004 0.00000 -0.04045 -0.03967 2.64356 D67 -0.45564 0.00003 0.00000 -0.04287 -0.04278 -0.49842 D68 -1.61971 -0.00005 0.00000 -0.04423 -0.04271 -1.66241 D69 -0.01822 0.00007 0.00000 0.00379 0.00418 -0.01404 D70 3.12123 0.00001 0.00000 0.00570 0.00664 3.12786 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.245784 0.001800 NO RMS Displacement 0.068263 0.001200 NO Predicted change in Energy=-2.489084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506916 2.436594 0.829061 2 6 0 0.734535 3.068617 0.904184 3 6 0 1.788200 2.541496 1.810467 4 6 0 1.694184 1.038784 2.035672 5 6 0 0.654137 0.378326 1.208228 6 6 0 -0.549536 1.043695 0.976144 7 1 0 2.819143 2.809542 1.415470 8 1 0 0.838194 4.127626 0.614081 9 1 0 -1.400058 2.989858 0.505734 10 1 0 2.693666 0.553248 1.863945 11 1 0 1.422890 0.841959 3.111015 12 1 0 0.708283 -0.720828 1.147076 13 1 0 -1.469699 0.486657 0.751147 14 1 0 1.684944 3.072109 2.797612 15 6 0 2.795501 2.677916 -0.951737 16 6 0 1.391427 2.195086 -0.976930 17 6 0 1.426209 0.791635 -0.780134 18 6 0 2.854323 0.428818 -0.591641 19 8 0 3.649355 1.588057 -0.689728 20 1 0 0.637716 2.752787 -1.538187 21 1 0 0.722303 0.073572 -1.192999 22 8 0 3.455618 -0.612018 -0.379481 23 8 0 3.343565 3.757312 -1.110578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.498343 1.486410 0.000000 4 C 2.873086 2.514242 1.522399 0.000000 5 C 2.393382 2.708611 2.515571 1.484105 0.000000 6 C 1.401292 2.398818 2.899054 2.481311 1.394779 7 H 3.397886 2.161972 1.136096 2.187639 3.262057 8 H 2.171433 1.102907 2.202194 3.506363 3.800544 9 H 1.099247 2.172890 3.473952 3.965064 3.396073 10 H 3.855088 3.329627 2.185374 1.124366 2.149475 11 H 3.387378 3.209664 2.171015 1.126367 2.103933 12 H 3.398110 3.797312 3.499866 2.204051 1.102184 13 H 2.176069 3.398321 3.994800 3.459047 2.175164 14 H 3.013855 2.118575 1.125463 2.171416 3.293201 15 C 3.759712 2.800834 2.943303 3.581098 3.813004 16 C 2.631280 2.175581 2.836725 3.241059 2.935835 17 C 3.005390 2.915474 3.147104 2.839306 2.172672 18 C 4.165032 3.701288 3.371965 2.936113 2.843044 19 O 4.505699 3.637141 3.259436 3.398853 3.746601 20 H 2.648400 2.464609 3.547075 4.102000 3.630583 21 H 3.344186 3.656313 4.030830 3.507208 2.421448 22 O 5.143567 4.753858 4.185786 3.414786 3.368961 23 O 4.509179 3.367581 3.525602 4.473225 4.901779 6 7 8 9 10 6 C 0.000000 7 H 3.828736 0.000000 8 H 3.401105 2.510723 0.000000 9 H 2.175368 4.319929 2.513170 0.000000 10 H 3.398101 2.303852 4.216766 4.953825 0.000000 11 H 2.913561 2.948861 4.167992 4.401136 1.803721 12 H 2.173676 4.122047 4.879391 4.315740 2.465546 13 H 1.098915 4.922528 4.312981 2.516166 4.310031 14 H 3.524927 1.807115 2.568834 3.844048 2.869480 15 C 4.192455 2.370982 2.895599 4.452442 3.528831 16 C 2.984550 2.852982 2.563609 3.259194 3.530160 17 C 2.655488 3.291336 3.663118 3.804395 2.941842 18 C 3.797668 3.114094 4.381749 5.085560 2.463980 19 O 4.549962 2.571603 4.006490 5.375012 2.916405 20 H 3.263806 3.672321 2.561763 2.895918 4.543062 21 H 2.695161 4.322775 4.440081 3.986833 3.668960 22 O 4.540965 3.915868 5.504752 6.110213 2.640337 23 O 5.184049 2.748492 3.064061 5.069853 4.419975 11 12 13 14 15 11 H 0.000000 12 H 2.609602 0.000000 13 H 3.749972 2.521584 0.000000 14 H 2.267259 4.250236 4.563371 0.000000 15 C 4.664842 4.506989 5.088551 3.930183 0.000000 16 C 4.306186 3.671599 3.753801 3.886192 1.484986 17 C 3.891476 2.552861 3.290002 4.250620 2.337191 18 C 3.991159 2.991707 4.528089 4.454377 2.278502 19 O 4.467602 4.165898 5.430831 4.268825 1.409081 20 H 5.087519 4.391084 3.849363 4.471891 2.237312 21 H 4.427841 2.471278 2.958921 5.083589 3.337509 22 O 4.292971 3.144848 5.171475 5.177065 3.403953 23 O 5.478150 5.665284 6.109887 4.300520 1.220943 16 17 18 19 20 16 C 0.000000 17 C 1.417608 0.000000 18 C 2.325557 1.485489 0.000000 19 O 2.355676 2.363227 1.409089 0.000000 20 H 1.092758 2.245547 3.348153 3.338630 0.000000 21 H 2.235003 1.086994 2.243511 3.333854 2.702685 22 O 3.535203 2.499853 1.220617 2.230272 4.539282 23 O 2.503848 3.546927 3.404046 2.230760 2.917797 21 22 23 21 H 0.000000 22 O 2.933063 0.000000 23 O 4.521919 4.431490 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 -2.246224 0.891891 -0.589039 2 6 0 -1.253219 1.398991 0.249464 3 6 0 -0.870142 0.664705 1.483762 4 6 0 -1.067120 -0.841044 1.375974 5 6 0 -1.477906 -1.290735 0.022607 6 6 0 -2.357699 -0.499219 -0.715549 7 1 0 0.207072 0.894828 1.761910 8 1 0 -1.010876 2.474877 0.237516 9 1 0 -2.816110 1.558615 -1.251650 10 1 0 -0.136295 -1.382437 1.699484 11 1 0 -1.884616 -1.158888 2.082641 12 1 0 -1.395068 -2.371799 -0.175503 13 1 0 -3.000232 -0.939384 -1.490804 14 1 0 -1.501430 1.062426 2.326354 15 6 0 1.490291 1.090206 -0.222210 16 6 0 0.333481 0.737466 -1.083923 17 6 0 0.259323 -0.677480 -1.129112 18 6 0 1.349417 -1.183685 -0.256112 19 8 0 2.063052 -0.094353 0.282046 20 1 0 0.010920 1.429110 -1.866038 21 1 0 -0.098682 -1.269444 -1.967543 22 8 0 1.738539 -2.291409 0.077711 23 8 0 2.031422 2.130201 0.118801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223558 0.8818191 0.6764759 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 470.7224001527 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 -0.025751 0.000236 0.030273 Ang= -4.56 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) = -0.497677039945E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390260 -0.004502808 0.000749810 2 6 -0.002264735 0.001087462 -0.002887921 3 6 0.007015833 -0.000201315 -0.000782360 4 6 0.003529030 0.001015294 0.002149285 5 6 -0.003224537 -0.001583541 -0.003152805 6 6 0.000781393 0.005113214 -0.002109352 7 1 -0.006376947 -0.001438281 0.002923005 8 1 -0.000112069 -0.000149167 -0.000098216 9 1 -0.000010576 -0.000175809 -0.000174916 10 1 0.000057991 0.000960219 -0.000113302 11 1 0.000935633 0.000290080 0.000771219 12 1 -0.000194604 -0.000079670 0.000178326 13 1 -0.000118069 0.000195348 0.000130221 14 1 0.000013616 -0.000143535 0.000088136 15 6 0.002112359 0.000114412 -0.000113018 16 6 -0.001706483 -0.005011883 0.000868311 17 6 0.000936935 0.011379183 0.000426378 18 6 0.001969382 -0.002013495 0.000568839 19 8 0.000627790 -0.000528582 -0.000290392 20 1 -0.000983492 -0.000958851 0.001156994 21 1 -0.002759118 -0.002373206 -0.000694050 22 8 0.000385188 -0.001090098 0.000007599 23 8 -0.001004780 0.000095029 0.000398206 ------------------------------------------------------------------- Cartesian Forces: Max 0.011379183 RMS 0.002419783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007014224 RMS 0.001467321 Search for a saddle point. Step number 67 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 39 40 41 42 45 46 47 49 51 52 55 56 61 62 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07249 0.00120 0.00410 0.00749 0.00774 Eigenvalues --- 0.01250 0.01440 0.01671 0.01939 0.02346 Eigenvalues --- 0.02387 0.02881 0.03158 0.03289 0.03577 Eigenvalues --- 0.04015 0.04295 0.04861 0.06207 0.06484 Eigenvalues --- 0.07127 0.08011 0.08221 0.08770 0.09392 Eigenvalues --- 0.09642 0.10128 0.10960 0.11076 0.11317 Eigenvalues --- 0.11979 0.12508 0.16207 0.17848 0.18983 Eigenvalues --- 0.19462 0.20306 0.22025 0.24857 0.28019 Eigenvalues --- 0.30110 0.32059 0.32973 0.34109 0.34462 Eigenvalues --- 0.35495 0.36051 0.36654 0.37103 0.37834 Eigenvalues --- 0.38407 0.44108 0.45012 0.46876 0.50121 Eigenvalues --- 0.52243 0.55919 0.63489 0.76033 0.82535 Eigenvalues --- 1.18314 1.20883 2.10908 Eigenvectors required to have negative eigenvalues: D60 A46 D52 D50 A25 1 0.28129 -0.25630 -0.24177 -0.23852 0.21226 D59 D66 D65 D11 R20 1 -0.20277 0.20059 0.19655 -0.18291 -0.17224 RFO step: Lambda0=5.081762023D-06 Lambda=-1.12007072D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03411969 RMS(Int)= 0.00075324 Iteration 2 RMS(Cart)= 0.00098497 RMS(Int)= 0.00023194 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00023194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 -0.00054 0.00000 -0.00082 -0.00074 2.63561 R2 2.64806 -0.00456 0.00000 -0.01106 -0.01104 2.63702 R3 2.07728 -0.00003 0.00000 0.00066 0.00066 2.07793 R4 2.80891 0.00344 0.00000 0.00852 0.00855 2.81746 R5 2.08419 -0.00013 0.00000 -0.00125 -0.00125 2.08294 R6 2.87692 -0.00094 0.00000 -0.00130 -0.00095 2.87596 R7 2.14691 -0.00701 0.00000 -0.02606 -0.02585 2.12106 R8 2.12682 0.00001 0.00000 0.00140 0.00140 2.12822 R9 2.80455 0.00482 0.00000 0.01241 0.01236 2.81691 R10 2.12474 -0.00059 0.00000 0.00008 0.00014 2.12488 R11 2.12853 0.00046 0.00000 -0.00001 -0.00001 2.12851 R12 2.63575 0.00030 0.00000 -0.00003 -0.00009 2.63566 R13 2.08283 0.00006 0.00000 -0.00016 -0.00016 2.08267 R14 2.07665 -0.00003 0.00000 0.00107 0.00107 2.07772 R15 4.48051 -0.00110 0.00000 0.05978 0.05990 4.54040 R16 4.65625 -0.00152 0.00000 -0.04233 -0.04246 4.61379 R17 2.80622 0.00179 0.00000 0.00568 0.00564 2.81186 R18 2.66278 0.00157 0.00000 0.00256 0.00221 2.66498 R19 2.30725 -0.00042 0.00000 -0.00090 -0.00090 2.30635 R20 2.67889 -0.00680 0.00000 -0.01647 -0.01646 2.66243 R21 2.06501 -0.00041 0.00000 -0.00041 -0.00041 2.06460 R22 2.80717 0.00270 0.00000 0.00681 0.00686 2.81403 R23 2.05412 0.00362 0.00000 0.01356 0.01356 2.06768 R24 2.66279 -0.00026 0.00000 0.00127 0.00101 2.66380 R25 2.30663 0.00112 0.00000 -0.00002 -0.00002 2.30661 A1 2.06205 0.00060 0.00000 -0.00001 0.00005 2.06210 A2 2.10696 -0.00016 0.00000 -0.00030 -0.00033 2.10663 A3 2.10187 -0.00047 0.00000 -0.00021 -0.00022 2.10165 A4 2.09783 0.00028 0.00000 -0.00592 -0.00599 2.09184 A5 2.09957 -0.00016 0.00000 0.00271 0.00268 2.10225 A6 2.02002 -0.00001 0.00000 0.00143 0.00150 2.02152 A7 1.97845 -0.00012 0.00000 0.00448 0.00396 1.98241 A8 1.92581 -0.00096 0.00000 0.00236 0.00220 1.92801 A9 1.87816 0.00092 0.00000 -0.00477 -0.00466 1.87351 A10 1.91809 0.00086 0.00000 -0.00165 -0.00109 1.91701 A11 1.90705 -0.00062 0.00000 -0.00265 -0.00250 1.90455 A12 1.85143 -0.00009 0.00000 0.00195 0.00182 1.85325 A13 1.98239 -0.00133 0.00000 -0.00376 -0.00402 1.97837 A14 1.92704 0.00004 0.00000 -0.00258 -0.00244 1.92461 A15 1.90560 -0.00181 0.00000 -0.00374 -0.00364 1.90196 A16 1.92370 0.00039 0.00000 0.00230 0.00228 1.92598 A17 1.86056 0.00337 0.00000 0.01383 0.01392 1.87448 A18 1.85924 -0.00055 0.00000 -0.00577 -0.00586 1.85338 A19 2.07744 0.00017 0.00000 0.00772 0.00754 2.08498 A20 2.02673 -0.00004 0.00000 -0.00336 -0.00326 2.02347 A21 2.10470 0.00002 0.00000 -0.00065 -0.00061 2.10409 A22 2.05489 0.00083 0.00000 0.00610 0.00600 2.06089 A23 2.10347 -0.00061 0.00000 -0.00167 -0.00161 2.10186 A24 2.11165 -0.00018 0.00000 -0.00332 -0.00329 2.10836 A25 1.90179 -0.00327 0.00000 -0.02142 -0.02190 1.87989 A26 1.61523 -0.00269 0.00000 -0.00340 -0.00371 1.61152 A27 1.42149 0.00163 0.00000 0.05853 0.05799 1.47948 A28 1.64721 0.00076 0.00000 -0.04027 -0.04006 1.60715 A29 1.90141 0.00049 0.00000 0.00116 0.00112 1.90253 A30 2.35982 -0.00091 0.00000 -0.00561 -0.00582 2.35401 A31 2.02191 0.00043 0.00000 0.00447 0.00471 2.02662 A32 1.87166 -0.00025 0.00000 -0.00277 -0.00291 1.86874 A33 2.08855 0.00168 0.00000 0.01462 0.01469 2.10324 A34 2.20618 -0.00125 0.00000 -0.00760 -0.00747 2.19871 A35 1.85772 0.00188 0.00000 0.00897 0.00889 1.86661 A36 2.19615 -0.00107 0.00000 0.00204 0.00217 2.19832 A37 2.10530 -0.00051 0.00000 -0.00464 -0.00470 2.10059 A38 1.62226 -0.00238 0.00000 -0.00558 -0.00591 1.61635 A39 1.63546 0.00039 0.00000 -0.04867 -0.04933 1.58612 A40 1.47260 0.00121 0.00000 0.04490 0.04542 1.51802 A41 1.90992 -0.00075 0.00000 -0.00653 -0.00661 1.90330 A42 2.35169 0.00035 0.00000 0.00202 0.00194 2.35363 A43 2.02158 0.00040 0.00000 0.00452 0.00467 2.02625 A44 1.88321 -0.00139 0.00000 -0.00014 0.00000 1.88321 A45 2.64096 -0.00092 0.00000 0.07510 0.07450 2.71546 A46 4.40257 0.00406 0.00000 0.00121 0.00108 4.40365 D1 -0.59246 -0.00002 0.00000 -0.00713 -0.00698 -0.59944 D2 2.94691 -0.00034 0.00000 -0.00231 -0.00213 2.94478 D3 2.71634 0.00022 0.00000 -0.00368 -0.00365 2.71269 D4 -0.02747 -0.00010 0.00000 0.00114 0.00120 -0.02627 D5 0.01579 0.00022 0.00000 -0.00220 -0.00223 0.01356 D6 -2.95378 0.00000 0.00000 -0.00908 -0.00920 -2.96298 D7 2.99068 0.00001 0.00000 -0.00564 -0.00556 2.98512 D8 0.02111 -0.00021 0.00000 -0.01253 -0.01253 0.00858 D9 0.50724 -0.00053 0.00000 0.03452 0.03452 0.54176 D10 2.66699 -0.00022 0.00000 0.03745 0.03771 2.70470 D11 -1.60358 -0.00032 0.00000 0.03834 0.03841 -1.56517 D12 -3.01477 -0.00027 0.00000 0.03029 0.03025 -2.98452 D13 -0.85503 0.00005 0.00000 0.03321 0.03344 -0.82158 D14 1.15760 -0.00005 0.00000 0.03410 0.03414 1.19174 D15 0.09612 -0.00003 0.00000 -0.05012 -0.05005 0.04607 D16 2.26714 -0.00048 0.00000 -0.05192 -0.05193 2.21520 D17 -1.97757 -0.00219 0.00000 -0.06262 -0.06255 -2.04012 D18 -2.06784 0.00065 0.00000 -0.05521 -0.05499 -2.12283 D19 0.10318 0.00020 0.00000 -0.05700 -0.05687 0.04630 D20 2.14166 -0.00152 0.00000 -0.06771 -0.06749 2.07417 D21 2.19057 0.00063 0.00000 -0.05511 -0.05514 2.13543 D22 -1.92160 0.00017 0.00000 -0.05690 -0.05702 -1.97861 D23 0.11689 -0.00154 0.00000 -0.06761 -0.06764 0.04925 D24 -0.64409 0.00099 0.00000 -0.04823 -0.04833 -0.69241 D25 1.55018 0.00077 0.00000 -0.04199 -0.04245 1.50773 D26 -2.67346 0.00044 0.00000 -0.04488 -0.04495 -2.71840 D27 -0.65333 0.00070 0.00000 0.04392 0.04392 -0.60941 D28 2.89001 0.00032 0.00000 0.03463 0.03458 2.92459 D29 -2.82615 0.00134 0.00000 0.04834 0.04835 -2.77780 D30 0.71719 0.00096 0.00000 0.03904 0.03902 0.75621 D31 1.44601 -0.00005 0.00000 0.04641 0.04642 1.49243 D32 -1.29384 -0.00044 0.00000 0.03712 0.03708 -1.25675 D33 -1.37405 0.00112 0.00000 0.04074 0.04098 -1.33307 D34 0.51678 0.00001 0.00000 0.04174 0.04235 0.55913 D35 2.58216 0.00110 0.00000 0.04540 0.04555 2.62771 D36 0.61473 -0.00001 0.00000 0.02369 0.02356 0.63829 D37 2.50556 -0.00113 0.00000 0.02469 0.02493 2.53049 D38 -1.71224 -0.00004 0.00000 0.02835 0.02813 -1.68411 D39 2.18187 -0.00056 0.00000 0.04916 0.04910 2.23096 D40 -2.21049 -0.00168 0.00000 0.05017 0.05046 -2.16002 D41 -0.14511 -0.00059 0.00000 0.05383 0.05367 -0.09144 D42 0.61751 -0.00030 0.00000 -0.01339 -0.01356 0.60395 D43 -2.69696 -0.00012 0.00000 -0.00629 -0.00638 -2.70334 D44 -2.94417 0.00009 0.00000 -0.00418 -0.00428 -2.94845 D45 0.02455 0.00027 0.00000 0.00292 0.00289 0.02744 D46 -0.05710 0.00066 0.00000 0.06320 0.06279 0.00569 D47 -1.95564 -0.00022 0.00000 0.06179 0.06102 -1.89462 D48 2.31154 -0.00058 0.00000 0.05126 0.05174 2.36328 D49 -1.46891 -0.00126 0.00000 -0.04436 -0.04367 -1.51258 D50 2.14205 -0.00115 0.00000 -0.04934 -0.04890 2.09315 D51 -0.04076 -0.00045 0.00000 0.01636 0.01639 -0.02437 D52 -2.71298 -0.00034 0.00000 0.01138 0.01116 -2.70182 D53 3.08964 0.00059 0.00000 0.01800 0.01815 3.10778 D54 0.41741 0.00070 0.00000 0.01302 0.01292 0.43033 D55 1.60004 -0.00154 0.00000 0.00962 0.00908 1.60912 D56 0.03339 0.00085 0.00000 -0.00670 -0.00676 0.02663 D57 -3.09944 0.00004 0.00000 -0.00790 -0.00807 -3.10752 D58 0.03089 -0.00015 0.00000 -0.01867 -0.01867 0.01222 D59 -2.59135 -0.00074 0.00000 -0.02977 -0.02996 -2.62131 D60 2.66229 0.00078 0.00000 -0.00538 -0.00525 2.65704 D61 0.04005 0.00019 0.00000 -0.01648 -0.01655 0.02351 D62 1.64624 0.00018 0.00000 -0.03910 -0.03975 1.60649 D63 -0.01144 0.00068 0.00000 0.01520 0.01516 0.00372 D64 3.12976 -0.00049 0.00000 0.01854 0.01839 -3.13504 D65 -1.98194 0.00048 0.00000 -0.02660 -0.02706 -2.00900 D66 2.64356 0.00098 0.00000 0.02770 0.02785 2.67140 D67 -0.49842 -0.00019 0.00000 0.03105 0.03107 -0.46735 D68 -1.66241 0.00149 0.00000 0.01889 0.01912 -1.64329 D69 -0.01404 -0.00097 0.00000 -0.00512 -0.00495 -0.01899 D70 3.12786 -0.00005 0.00000 -0.00775 -0.00750 3.12036 Item Value Threshold Converged? Maximum Force 0.007014 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.132697 0.001800 NO RMS Displacement 0.034031 0.001200 NO Predicted change in Energy=-6.226667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512624 2.430038 0.817096 2 6 0 0.720464 3.076972 0.895699 3 6 0 1.770072 2.563838 1.821933 4 6 0 1.718413 1.056510 2.025540 5 6 0 0.667110 0.385669 1.208984 6 6 0 -0.539417 1.043239 0.969897 7 1 0 2.790441 2.865115 1.464302 8 1 0 0.816300 4.134497 0.600067 9 1 0 -1.410035 2.970765 0.483363 10 1 0 2.725085 0.600604 1.817873 11 1 0 1.493110 0.840659 3.107824 12 1 0 0.726165 -0.713576 1.156073 13 1 0 -1.455632 0.476453 0.750425 14 1 0 1.621496 3.075459 2.814157 15 6 0 2.817836 2.654312 -0.928954 16 6 0 1.402539 2.196445 -0.965639 17 6 0 1.414754 0.799779 -0.780775 18 6 0 2.838341 0.396600 -0.612466 19 8 0 3.653926 1.543539 -0.692438 20 1 0 0.650091 2.764195 -1.518024 21 1 0 0.683460 0.092111 -1.182801 22 8 0 3.417539 -0.662549 -0.431881 23 8 0 3.378551 3.730175 -1.061833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394707 0.000000 3 C 2.497659 1.490937 0.000000 4 C 2.885211 2.520855 1.521894 0.000000 5 C 2.392654 2.710001 2.517270 1.490647 0.000000 6 C 1.395448 2.393506 2.893428 2.492459 1.394729 7 H 3.393878 2.157081 1.122417 2.176071 3.274350 8 H 2.172171 1.102245 2.206719 3.509955 3.800888 9 H 1.099595 2.172631 3.474254 3.978677 3.394669 10 H 3.851123 3.316822 2.183198 1.124441 2.156897 11 H 3.434608 3.239070 2.167849 1.126362 2.120114 12 H 3.395852 3.799484 3.503506 2.207654 1.102101 13 H 2.170300 3.393994 3.988793 3.469430 2.173604 14 H 2.993207 2.119515 1.126207 2.169669 3.274508 15 C 3.767089 2.811933 2.945059 3.534224 3.787234 16 C 2.626892 2.169132 2.835598 3.216579 2.923825 17 C 2.987595 2.911736 3.164213 2.834347 2.165548 18 C 4.172228 3.734214 3.429929 2.940884 2.834086 19 O 4.519371 3.671348 3.303328 3.372064 3.725203 20 H 2.629896 2.434920 3.528429 4.076070 3.618597 21 H 3.300926 3.637434 4.039627 3.506373 2.409789 22 O 5.154631 4.797989 4.266544 3.446899 3.369875 23 O 4.512424 3.365119 3.501949 4.408675 4.867672 6 7 8 9 10 6 C 0.000000 7 H 3.827743 0.000000 8 H 3.395677 2.501093 0.000000 9 H 2.170264 4.314788 2.514848 0.000000 10 H 3.401759 2.292879 4.197013 4.949525 0.000000 11 H 2.956846 2.912499 4.194793 4.455716 1.799823 12 H 2.173191 4.142858 4.880685 4.311642 2.482082 13 H 1.099484 4.923866 4.308779 2.508983 4.316626 14 H 3.492959 1.797995 2.583041 3.825408 2.887110 15 C 4.179992 2.402678 2.921472 4.468744 3.430944 16 C 2.974454 2.877153 2.559523 3.257261 3.470415 17 C 2.634940 3.346415 3.658581 3.780298 2.917124 18 C 3.785665 3.226271 4.419362 5.086832 2.441514 19 O 4.538478 2.672770 4.054103 5.391028 2.837874 20 H 3.250595 3.672268 2.528173 2.879642 4.484968 21 H 2.652203 4.374480 4.420085 3.930073 3.664812 22 O 4.531247 4.053785 5.553649 6.110983 2.671412 23 O 5.167012 2.734147 3.080667 5.088701 4.302782 11 12 13 14 15 11 H 0.000000 12 H 2.610207 0.000000 13 H 3.792764 2.518125 0.000000 14 H 2.257666 4.231743 4.525764 0.000000 15 C 4.619503 4.479408 5.081920 3.952148 0.000000 16 C 4.294119 3.664337 3.751318 3.886833 1.487970 17 C 3.889603 2.552603 3.269286 4.259695 2.330212 18 C 3.980878 2.970103 4.505780 4.516497 2.279878 19 O 4.427771 4.133201 5.415543 4.332870 1.410249 20 H 5.080269 4.387650 3.848856 4.450652 2.249044 21 H 4.430048 2.474124 2.908745 5.075033 3.344379 22 O 4.300299 3.125332 5.142273 5.266426 3.407094 23 O 5.412044 5.630380 6.102483 4.305716 1.220467 16 17 18 19 20 16 C 0.000000 17 C 1.408900 0.000000 18 C 2.329313 1.489121 0.000000 19 O 2.360015 2.361117 1.409625 0.000000 20 H 1.092541 2.233198 3.348728 3.345836 0.000000 21 H 2.234380 1.094171 2.249780 3.342270 2.693236 22 O 3.538216 2.504253 1.220606 2.233963 4.536635 23 O 2.503239 3.538744 3.406828 2.234650 2.930140 21 22 23 21 H 0.000000 22 O 2.934039 0.000000 23 O 4.529200 4.437835 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 -2.277370 0.791865 -0.628498 2 6 0 -1.314047 1.377157 0.192873 3 6 0 -0.919398 0.709323 1.466114 4 6 0 -1.012447 -0.808749 1.411709 5 6 0 -1.420227 -1.328211 0.075332 6 6 0 -2.326791 -0.601081 -0.695832 7 1 0 0.117709 1.016857 1.765532 8 1 0 -1.115564 2.459945 0.137036 9 1 0 -2.868762 1.404181 -1.324512 10 1 0 -0.037820 -1.270464 1.729968 11 1 0 -1.782432 -1.155418 2.157118 12 1 0 -1.297285 -2.412597 -0.078349 13 1 0 -2.951246 -1.100272 -1.450636 14 1 0 -1.605584 1.092335 2.272831 15 6 0 1.454115 1.119020 -0.228570 16 6 0 0.307695 0.722300 -1.090190 17 6 0 0.273853 -0.686040 -1.110968 18 6 0 1.390420 -1.159893 -0.247125 19 8 0 2.070324 -0.043151 0.279809 20 1 0 -0.044200 1.384556 -1.884691 21 1 0 -0.090510 -1.307825 -1.934275 22 8 0 1.819934 -2.254160 0.081473 23 8 0 1.952352 2.181630 0.106332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198926 0.8822386 0.6765295 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 470.6744147406 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.011925 -0.000110 -0.016052 Ang= 2.29 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) = -0.503259474134E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358052 0.000817541 -0.000004021 2 6 0.000967164 -0.000242267 -0.000139345 3 6 -0.001073722 0.000065942 0.000231430 4 6 -0.000515182 -0.000434731 -0.000184193 5 6 0.001176176 0.000074438 0.000197155 6 6 -0.000482255 -0.000655758 0.000478605 7 1 0.000720089 0.000663489 -0.000537559 8 1 0.000021706 0.000046507 0.000073798 9 1 0.000020637 0.000011088 -0.000050528 10 1 -0.000401510 0.000425173 -0.000468293 11 1 -0.000152362 -0.000346673 -0.000137500 12 1 -0.000098746 -0.000033340 0.000254999 13 1 0.000015765 -0.000032014 0.000008528 14 1 -0.000175530 0.000002993 -0.000018411 15 6 0.000238468 -0.000456932 -0.000470609 16 6 0.000191852 0.001874630 0.000607416 17 6 -0.000314267 -0.002828057 0.000120298 18 6 -0.000243797 0.000073538 -0.000044672 19 8 -0.000270033 0.000150796 -0.000248569 20 1 0.000122242 0.000071194 -0.000053884 21 1 0.000748093 0.000620747 0.000034076 22 8 -0.000094203 0.000130892 -0.000022892 23 8 -0.000042532 0.000000801 0.000374172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828057 RMS 0.000562081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707047 RMS 0.000269410 Search for a saddle point. Step number 68 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 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07126 -0.00070 0.00436 0.00772 0.00890 Eigenvalues --- 0.01240 0.01412 0.01764 0.01944 0.02368 Eigenvalues --- 0.02383 0.02876 0.03138 0.03271 0.03616 Eigenvalues --- 0.03996 0.04245 0.04862 0.06192 0.06491 Eigenvalues --- 0.07084 0.08042 0.08248 0.08764 0.09391 Eigenvalues --- 0.09636 0.10124 0.10965 0.11132 0.11318 Eigenvalues --- 0.12093 0.12686 0.16238 0.17871 0.19045 Eigenvalues --- 0.19520 0.20422 0.22160 0.25027 0.28241 Eigenvalues --- 0.30117 0.32129 0.33058 0.34119 0.34490 Eigenvalues --- 0.35499 0.36081 0.36656 0.37109 0.37875 Eigenvalues --- 0.38471 0.44086 0.45164 0.46917 0.50122 Eigenvalues --- 0.52445 0.55901 0.63529 0.76052 0.82622 Eigenvalues --- 1.18315 1.20887 2.15147 Eigenvectors required to have negative eigenvalues: D60 A46 D52 D50 D59 1 0.28476 -0.25446 -0.24903 -0.24054 -0.20531 D66 A25 D65 D11 R20 1 0.20283 0.20121 0.20070 -0.17831 -0.16977 RFO step: Lambda0=8.864367569D-07 Lambda=-1.12359560D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.06286316 RMS(Int)= 0.00246696 Iteration 2 RMS(Cart)= 0.00319753 RMS(Int)= 0.00090312 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00090311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 0.00036 0.00000 -0.00153 -0.00150 2.63411 R2 2.63702 0.00085 0.00000 0.01014 0.01026 2.64728 R3 2.07793 0.00000 0.00000 -0.00070 -0.00070 2.07723 R4 2.81746 -0.00056 0.00000 -0.00904 -0.00911 2.80835 R5 2.08294 0.00003 0.00000 0.00036 0.00036 2.08330 R6 2.87596 0.00039 0.00000 0.00032 0.00130 2.87726 R7 2.12106 0.00093 0.00000 0.01672 0.01692 2.13798 R8 2.12822 0.00001 0.00000 -0.00084 -0.00084 2.12738 R9 2.81691 -0.00093 0.00000 -0.00844 -0.00846 2.80845 R10 2.12488 -0.00011 0.00000 -0.00246 -0.00235 2.12254 R11 2.12851 -0.00004 0.00000 -0.00112 -0.00112 2.12739 R12 2.63566 0.00036 0.00000 -0.00103 -0.00095 2.63471 R13 2.08267 0.00002 0.00000 0.00086 0.00086 2.08352 R14 2.07772 0.00000 0.00000 -0.00037 -0.00037 2.07735 R15 4.54040 -0.00032 0.00000 0.05754 0.05840 4.59880 R16 4.61379 0.00006 0.00000 -0.13758 -0.13827 4.47552 R17 2.81186 -0.00032 0.00000 -0.00218 -0.00188 2.80998 R18 2.66498 -0.00028 0.00000 -0.00355 -0.00493 2.66005 R19 2.30635 -0.00006 0.00000 0.00072 0.00072 2.30707 R20 2.66243 0.00171 0.00000 0.01226 0.01244 2.67488 R21 2.06460 -0.00002 0.00000 -0.00044 -0.00044 2.06416 R22 2.81403 -0.00062 0.00000 -0.00586 -0.00605 2.80798 R23 2.06768 -0.00091 0.00000 -0.01309 -0.01309 2.05460 R24 2.66380 0.00008 0.00000 0.00005 -0.00060 2.66320 R25 2.30661 -0.00016 0.00000 -0.00035 -0.00035 2.30626 A1 2.06210 -0.00008 0.00000 -0.00121 -0.00152 2.06059 A2 2.10663 0.00002 0.00000 0.00299 0.00313 2.10977 A3 2.10165 0.00006 0.00000 -0.00142 -0.00125 2.10040 A4 2.09184 -0.00016 0.00000 -0.00495 -0.00539 2.08644 A5 2.10225 0.00005 0.00000 0.00151 0.00171 2.10396 A6 2.02152 0.00004 0.00000 0.00142 0.00166 2.02318 A7 1.98241 0.00006 0.00000 -0.00365 -0.00494 1.97747 A8 1.92801 0.00000 0.00000 -0.00828 -0.00964 1.91836 A9 1.87351 -0.00007 0.00000 -0.00073 -0.00025 1.87326 A10 1.91701 -0.00007 0.00000 0.00467 0.00675 1.92375 A11 1.90455 0.00010 0.00000 0.00316 0.00307 1.90762 A12 1.85325 -0.00001 0.00000 0.00550 0.00567 1.85892 A13 1.97837 0.00027 0.00000 0.01055 0.00894 1.98731 A14 1.92461 -0.00013 0.00000 -0.01341 -0.01232 1.91229 A15 1.90196 0.00026 0.00000 0.01162 0.01302 1.91497 A16 1.92598 -0.00006 0.00000 -0.00813 -0.00794 1.91805 A17 1.87448 -0.00043 0.00000 -0.00688 -0.00787 1.86660 A18 1.85338 0.00008 0.00000 0.00664 0.00655 1.85992 A19 2.08498 -0.00011 0.00000 0.00629 0.00582 2.09080 A20 2.02347 -0.00003 0.00000 -0.00309 -0.00284 2.02063 A21 2.10409 0.00007 0.00000 -0.00389 -0.00369 2.10040 A22 2.06089 -0.00016 0.00000 -0.00010 -0.00036 2.06053 A23 2.10186 0.00011 0.00000 -0.00095 -0.00084 2.10102 A24 2.10836 0.00003 0.00000 -0.00041 -0.00031 2.10805 A25 1.87989 0.00022 0.00000 -0.03080 -0.03504 1.84484 A26 1.61152 -0.00018 0.00000 0.00392 0.00339 1.61491 A27 1.47948 0.00014 0.00000 0.10934 0.10793 1.58741 A28 1.60715 -0.00015 0.00000 -0.09800 -0.09684 1.51031 A29 1.90253 -0.00003 0.00000 0.00043 0.00001 1.90254 A30 2.35401 -0.00001 0.00000 0.00152 0.00049 2.35450 A31 2.02662 0.00004 0.00000 -0.00182 -0.00050 2.02612 A32 1.86874 -0.00012 0.00000 -0.00118 -0.00119 1.86756 A33 2.10324 -0.00013 0.00000 -0.00237 -0.00237 2.10087 A34 2.19871 0.00016 0.00000 0.00252 0.00285 2.20156 A35 1.86661 -0.00029 0.00000 -0.00221 -0.00268 1.86393 A36 2.19832 0.00017 0.00000 0.00053 0.00122 2.19953 A37 2.10059 0.00009 0.00000 0.00254 0.00261 2.10321 A38 1.61635 -0.00026 0.00000 -0.00760 -0.00838 1.60797 A39 1.58612 0.00006 0.00000 -0.09042 -0.09262 1.49351 A40 1.51802 0.00023 0.00000 0.07339 0.07515 1.59317 A41 1.90330 0.00012 0.00000 0.00150 0.00148 1.90479 A42 2.35363 -0.00006 0.00000 0.00047 0.00031 2.35394 A43 2.02625 -0.00006 0.00000 -0.00197 -0.00179 2.02445 A44 1.88321 0.00031 0.00000 0.00204 0.00264 1.88585 A45 2.71546 0.00037 0.00000 0.16215 0.16039 2.87585 A46 4.40365 -0.00044 0.00000 -0.02240 -0.02280 4.38085 D1 -0.59944 -0.00003 0.00000 0.00042 0.00059 -0.59885 D2 2.94478 0.00016 0.00000 0.00585 0.00594 2.95072 D3 2.71269 -0.00009 0.00000 -0.00185 -0.00174 2.71096 D4 -0.02627 0.00011 0.00000 0.00358 0.00361 -0.02266 D5 0.01356 -0.00014 0.00000 -0.03236 -0.03230 -0.01874 D6 -2.96298 -0.00004 0.00000 -0.02235 -0.02239 -2.98537 D7 2.98512 -0.00009 0.00000 -0.02965 -0.02954 2.95558 D8 0.00858 0.00001 0.00000 -0.01964 -0.01963 -0.01105 D9 0.54176 0.00028 0.00000 0.06832 0.06779 0.60955 D10 2.70470 0.00023 0.00000 0.06534 0.06562 2.77031 D11 -1.56517 0.00018 0.00000 0.06713 0.06718 -1.49799 D12 -2.98452 0.00010 0.00000 0.06324 0.06279 -2.92173 D13 -0.82158 0.00004 0.00000 0.06025 0.06062 -0.76097 D14 1.19174 -0.00001 0.00000 0.06205 0.06218 1.25391 D15 0.04607 -0.00016 0.00000 -0.09620 -0.09618 -0.05011 D16 2.21520 -0.00014 0.00000 -0.10947 -0.10956 2.10565 D17 -2.04012 0.00003 0.00000 -0.10229 -0.10116 -2.14128 D18 -2.12283 -0.00014 0.00000 -0.08624 -0.08509 -2.20792 D19 0.04630 -0.00012 0.00000 -0.09951 -0.09847 -0.05217 D20 2.07417 0.00005 0.00000 -0.09233 -0.09007 1.98410 D21 2.13543 -0.00014 0.00000 -0.09728 -0.09756 2.03788 D22 -1.97861 -0.00012 0.00000 -0.11055 -0.11093 -2.08955 D23 0.04925 0.00005 0.00000 -0.10337 -0.10254 -0.05329 D24 -0.69241 -0.00009 0.00000 -0.09513 -0.09456 -0.78697 D25 1.50773 -0.00007 0.00000 -0.10240 -0.10296 1.40478 D26 -2.71840 0.00000 0.00000 -0.09315 -0.09251 -2.81092 D27 -0.60941 -0.00010 0.00000 0.07200 0.07208 -0.53733 D28 2.92459 0.00006 0.00000 0.07481 0.07489 2.99948 D29 -2.77780 -0.00009 0.00000 0.08814 0.08784 -2.68996 D30 0.75621 0.00008 0.00000 0.09095 0.09064 0.84685 D31 1.49243 0.00009 0.00000 0.08835 0.08852 1.58096 D32 -1.25675 0.00026 0.00000 0.09116 0.09133 -1.16542 D33 -1.33307 -0.00024 0.00000 0.05501 0.05565 -1.27742 D34 0.55913 -0.00011 0.00000 0.07176 0.07331 0.63244 D35 2.62771 -0.00013 0.00000 0.06348 0.06351 2.69122 D36 0.63829 0.00005 0.00000 0.03913 0.03898 0.67728 D37 2.53049 0.00017 0.00000 0.05588 0.05664 2.58713 D38 -1.68411 0.00015 0.00000 0.04760 0.04684 -1.63727 D39 2.23096 -0.00008 0.00000 0.03987 0.04075 2.27171 D40 -2.16002 0.00005 0.00000 0.05661 0.05841 -2.10162 D41 -0.09144 0.00003 0.00000 0.04834 0.04861 -0.04283 D42 0.60395 0.00018 0.00000 -0.00558 -0.00571 0.59824 D43 -2.70334 0.00009 0.00000 -0.01569 -0.01572 -2.71906 D44 -2.94845 -0.00001 0.00000 -0.00820 -0.00832 -2.95677 D45 0.02744 -0.00011 0.00000 -0.01830 -0.01832 0.00912 D46 0.00569 0.00013 0.00000 0.12278 0.12185 0.12755 D47 -1.89462 0.00014 0.00000 0.12139 0.11846 -1.77615 D48 2.36328 0.00008 0.00000 0.11544 0.11779 2.48107 D49 -1.51258 -0.00026 0.00000 -0.09266 -0.09078 -1.60336 D50 2.09315 -0.00014 0.00000 -0.09149 -0.09035 2.00280 D51 -0.02437 -0.00018 0.00000 0.02434 0.02461 0.00024 D52 -2.70182 -0.00005 0.00000 0.02551 0.02504 -2.67678 D53 3.10778 0.00013 0.00000 0.04211 0.04269 -3.13271 D54 0.43033 0.00026 0.00000 0.04328 0.04313 0.47346 D55 1.60912 -0.00003 0.00000 0.02401 0.02276 1.63187 D56 0.02663 0.00011 0.00000 -0.01766 -0.01795 0.00868 D57 -3.10752 -0.00014 0.00000 -0.03170 -0.03221 -3.13973 D58 0.01222 0.00018 0.00000 -0.02058 -0.02076 -0.00854 D59 -2.62131 0.00024 0.00000 -0.02292 -0.02363 -2.64494 D60 2.65704 -0.00006 0.00000 -0.02360 -0.02312 2.63392 D61 0.02351 0.00000 0.00000 -0.02593 -0.02599 -0.00248 D62 1.60649 -0.00014 0.00000 -0.08791 -0.09044 1.51606 D63 0.00372 -0.00012 0.00000 0.01044 0.01048 0.01419 D64 -3.13504 -0.00008 0.00000 0.00807 0.00738 -3.12766 D65 -2.00900 -0.00017 0.00000 -0.08633 -0.08813 -2.09713 D66 2.67140 -0.00015 0.00000 0.01202 0.01278 2.68419 D67 -0.46735 -0.00011 0.00000 0.00965 0.00969 -0.45766 D68 -1.64329 0.00026 0.00000 0.04416 0.04584 -1.59745 D69 -0.01899 0.00001 0.00000 0.00482 0.00493 -0.01407 D70 3.12036 -0.00003 0.00000 0.00669 0.00737 3.12773 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.233654 0.001800 NO RMS Displacement 0.062791 0.001200 NO Predicted change in Energy=-5.686673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529242 2.421466 0.811233 2 6 0 0.690826 3.090770 0.891566 3 6 0 1.729859 2.609195 1.838683 4 6 0 1.750538 1.094372 1.990785 5 6 0 0.688724 0.397992 1.218577 6 6 0 -0.531984 1.032277 0.991812 7 1 0 2.747802 2.983892 1.517133 8 1 0 0.772653 4.145700 0.582065 9 1 0 -1.433692 2.937466 0.459088 10 1 0 2.759662 0.700293 1.694228 11 1 0 1.603692 0.819174 3.072474 12 1 0 0.758151 -0.702064 1.192489 13 1 0 -1.441400 0.447605 0.792935 14 1 0 1.516619 3.080634 2.838490 15 6 0 2.859498 2.607936 -0.884637 16 6 0 1.431618 2.198641 -0.953416 17 6 0 1.396241 0.792158 -0.798011 18 6 0 2.803995 0.341404 -0.646346 19 8 0 3.655776 1.463239 -0.692122 20 1 0 0.709559 2.804088 -1.505866 21 1 0 0.643245 0.122468 -1.206196 22 8 0 3.350712 -0.739557 -0.497871 23 8 0 3.455133 3.671698 -0.948672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393911 0.000000 3 C 2.488862 1.486115 0.000000 4 C 2.889623 2.513341 1.522581 0.000000 5 C 2.396626 2.712562 2.521490 1.486169 0.000000 6 C 1.400879 2.396395 2.884406 2.492330 1.394227 7 H 3.399064 2.152652 1.131371 2.188417 3.319008 8 H 2.172655 1.102435 2.203674 3.500193 3.802302 9 H 1.099223 2.173503 3.466857 3.985274 3.395644 10 H 3.815627 3.261707 2.173768 1.123198 2.146256 11 H 3.497136 3.278694 2.177690 1.125766 2.109857 12 H 3.399879 3.805349 3.510871 2.202110 1.102553 13 H 2.174510 3.397417 3.977807 3.470104 2.172801 14 H 2.954627 2.114840 1.125761 2.172225 3.241310 15 C 3.793983 2.844498 2.948314 3.433470 3.744278 16 C 2.647378 2.179134 2.837837 3.160607 2.917495 17 C 2.991955 2.938690 3.219484 2.827409 2.173148 18 C 4.190664 3.793372 3.531574 2.937888 2.820551 19 O 4.548918 3.734683 3.380436 3.311191 3.686315 20 H 2.655179 2.414584 3.502142 4.029060 3.634874 21 H 3.275689 3.635064 4.078705 3.520139 2.440800 22 O 5.172994 4.865896 4.393267 3.480985 3.365470 23 O 4.531622 3.371253 3.445988 4.264816 4.802825 6 7 8 9 10 6 C 0.000000 7 H 3.852501 0.000000 8 H 3.400495 2.474947 0.000000 9 H 2.174078 4.313526 2.518513 0.000000 10 H 3.382091 2.290486 4.129884 4.910675 0.000000 11 H 2.989261 2.900704 4.237751 4.532400 1.802765 12 H 2.170866 4.201235 4.886066 4.311407 2.494873 13 H 1.099287 4.950418 4.315368 2.512155 4.304080 14 H 3.435514 1.808633 2.603709 3.792938 2.918991 15 C 4.184007 2.433581 2.978399 4.510617 3.209301 16 C 3.000008 2.907331 2.565731 3.278876 3.319453 17 C 2.641814 3.462702 3.679635 3.767116 2.842290 18 C 3.780163 3.415632 4.484196 5.091121 2.368344 19 O 4.534170 2.831539 4.139028 5.422298 2.660785 20 H 3.304412 3.650381 2.482611 2.910732 4.343901 21 H 2.653330 4.475872 4.404659 3.874410 3.636697 22 O 4.520385 4.276426 5.628356 6.109565 2.688459 23 O 5.160342 2.655859 3.124666 5.140184 4.037059 11 12 13 14 15 11 H 0.000000 12 H 2.561922 0.000000 13 H 3.821904 2.513843 0.000000 14 H 2.275199 4.194448 4.457243 0.000000 15 C 4.520558 4.436914 5.096960 3.986030 0.000000 16 C 4.259147 3.670498 3.790792 3.894057 1.486975 17 C 3.876135 2.569425 3.271396 4.298342 2.333597 18 C 3.936828 2.942043 4.483993 4.615712 2.279699 19 O 4.335672 4.078789 5.405378 4.433642 1.407640 20 H 5.069571 4.424542 3.932445 4.427329 2.246472 21 H 4.440144 2.539044 2.906541 5.086552 3.345554 22 O 4.269553 3.095172 5.102928 5.393427 3.405376 23 O 5.266341 5.566693 6.115882 4.295321 1.220849 16 17 18 19 20 16 C 0.000000 17 C 1.415485 0.000000 18 C 2.329601 1.485918 0.000000 19 O 2.357111 2.359461 1.409304 0.000000 20 H 1.092307 2.240636 3.345183 3.337700 0.000000 21 H 2.235157 1.087246 2.242813 3.337257 2.699127 22 O 3.538849 2.501238 1.220418 2.232288 4.533118 23 O 2.502905 3.543090 3.406793 2.232346 2.932812 21 22 23 21 H 0.000000 22 O 2.928342 0.000000 23 O 4.535424 4.435459 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 -2.331992 0.616013 -0.685815 2 6 0 -1.421140 1.332409 0.088854 3 6 0 -1.009184 0.801245 1.414257 4 6 0 -0.918687 -0.718162 1.452517 5 6 0 -1.323197 -1.376744 0.183132 6 6 0 -2.289221 -0.783025 -0.628141 7 1 0 -0.022115 1.259719 1.723281 8 1 0 -1.294378 2.417932 -0.055834 9 1 0 -2.953714 1.122048 -1.437933 10 1 0 0.126115 -1.025963 1.726784 11 1 0 -1.593610 -1.118690 2.259614 12 1 0 -1.138676 -2.462257 0.126235 13 1 0 -2.884861 -1.386736 -1.327553 14 1 0 -1.772096 1.147571 2.166163 15 6 0 1.397679 1.158667 -0.250621 16 6 0 0.279949 0.688678 -1.111369 17 6 0 0.310640 -0.726363 -1.093642 18 6 0 1.454910 -1.120233 -0.231397 19 8 0 2.078572 0.040916 0.267518 20 1 0 -0.090683 1.314839 -1.926039 21 1 0 -0.033025 -1.383415 -1.888803 22 8 0 1.943800 -2.182309 0.118464 23 8 0 1.822439 2.251398 0.089948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213461 0.8806608 0.6747592 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 470.5837540001 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 0.024558 -0.000359 -0.026050 Ang= 4.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501348489636E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798948 -0.003254699 0.000120753 2 6 -0.002817387 0.000711381 -0.000870695 3 6 0.004548763 -0.000093968 -0.000306634 4 6 0.002459659 0.001139099 0.000996604 5 6 -0.003896652 -0.000526952 -0.000816650 6 6 0.000927597 0.003062207 -0.001565227 7 1 -0.003637822 -0.001954985 0.001795561 8 1 -0.000149576 -0.000119027 -0.000100646 9 1 -0.000046146 -0.000054929 0.000082182 10 1 0.001136221 -0.000539722 0.001259811 11 1 0.000555121 0.001063744 0.000494384 12 1 0.000188689 0.000041885 -0.000597385 13 1 -0.000069775 0.000143125 0.000030969 14 1 0.000450740 -0.000038359 0.000115416 15 6 -0.000591786 0.000919552 0.000938558 16 6 -0.001505526 -0.005497669 -0.000203451 17 6 0.001688728 0.009610981 -0.000078208 18 6 0.000994914 -0.000808672 -0.000039611 19 8 0.001897442 -0.000675070 0.000083978 20 1 -0.000208512 -0.000402724 -0.000111691 21 1 -0.002793770 -0.001990621 -0.000610835 22 8 0.000211785 -0.000620898 -0.000091119 23 8 -0.000141658 -0.000113678 -0.000526064 ------------------------------------------------------------------- Cartesian Forces: Max 0.009610981 RMS 0.001914410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005850943 RMS 0.000952691 Search for a saddle point. Step number 69 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 31 33 34 36 37 38 42 43 44 47 48 49 50 52 53 54 56 57 58 59 60 62 63 64 65 66 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06546 0.00152 0.00203 0.00644 0.00693 Eigenvalues --- 0.00902 0.01419 0.01468 0.01910 0.02348 Eigenvalues --- 0.02382 0.02861 0.03196 0.03264 0.03609 Eigenvalues --- 0.03969 0.04265 0.04895 0.06119 0.06502 Eigenvalues --- 0.07048 0.08097 0.08394 0.08770 0.09425 Eigenvalues --- 0.09645 0.10128 0.10969 0.11158 0.11327 Eigenvalues --- 0.12303 0.12996 0.16423 0.17916 0.19147 Eigenvalues --- 0.19617 0.20615 0.22341 0.25359 0.28467 Eigenvalues --- 0.30166 0.32272 0.33290 0.34131 0.34585 Eigenvalues --- 0.35505 0.36132 0.36661 0.37102 0.37900 Eigenvalues --- 0.38719 0.44076 0.45445 0.47061 0.50227 Eigenvalues --- 0.52793 0.55922 0.63675 0.76133 0.82733 Eigenvalues --- 1.18321 1.20907 2.24897 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D52 D59 1 0.26954 -0.25537 -0.23561 -0.22921 -0.20895 D65 D66 A25 D11 R20 1 0.20686 0.20135 0.18772 -0.17946 -0.17393 RFO step: Lambda0=3.176617961D-06 Lambda=-5.42129080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02368030 RMS(Int)= 0.00038650 Iteration 2 RMS(Cart)= 0.00051641 RMS(Int)= 0.00013841 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63411 -0.00073 0.00000 0.00043 0.00041 2.63452 R2 2.64728 -0.00340 0.00000 -0.00766 -0.00765 2.63963 R3 2.07723 -0.00001 0.00000 0.00048 0.00048 2.07771 R4 2.80835 0.00261 0.00000 0.00697 0.00695 2.81530 R5 2.08330 -0.00010 0.00000 -0.00046 -0.00046 2.08283 R6 2.87726 -0.00125 0.00000 -0.00198 -0.00179 2.87547 R7 2.13798 -0.00410 0.00000 -0.01427 -0.01424 2.12374 R8 2.12738 0.00000 0.00000 0.00067 0.00067 2.12805 R9 2.80845 0.00357 0.00000 0.00754 0.00754 2.81600 R10 2.12254 0.00029 0.00000 0.00130 0.00137 2.12391 R11 2.12739 0.00014 0.00000 0.00057 0.00057 2.12796 R12 2.63471 -0.00058 0.00000 0.00006 0.00009 2.63480 R13 2.08352 -0.00002 0.00000 -0.00055 -0.00055 2.08297 R14 2.07735 -0.00002 0.00000 0.00040 0.00040 2.07775 R15 4.59880 0.00047 0.00000 -0.02220 -0.02204 4.57676 R16 4.47552 0.00009 0.00000 0.07670 0.07655 4.55208 R17 2.80998 0.00101 0.00000 0.00204 0.00210 2.81207 R18 2.66005 0.00137 0.00000 0.00463 0.00440 2.66445 R19 2.30707 -0.00014 0.00000 -0.00058 -0.00058 2.30649 R20 2.67488 -0.00585 0.00000 -0.01071 -0.01070 2.66418 R21 2.06416 -0.00003 0.00000 0.00041 0.00041 2.06457 R22 2.80798 0.00230 0.00000 0.00487 0.00483 2.81281 R23 2.05460 0.00339 0.00000 0.01037 0.01037 2.06496 R24 2.66320 0.00004 0.00000 0.00078 0.00066 2.66386 R25 2.30626 0.00063 0.00000 0.00017 0.00017 2.30643 A1 2.06059 0.00038 0.00000 0.00086 0.00079 2.06137 A2 2.10977 -0.00012 0.00000 -0.00171 -0.00167 2.10810 A3 2.10040 -0.00026 0.00000 0.00079 0.00083 2.10123 A4 2.08644 0.00053 0.00000 0.00213 0.00205 2.08849 A5 2.10396 -0.00029 0.00000 -0.00070 -0.00065 2.10331 A6 2.02318 -0.00009 0.00000 -0.00066 -0.00062 2.02256 A7 1.97747 -0.00031 0.00000 0.00367 0.00348 1.98096 A8 1.91836 -0.00012 0.00000 0.00481 0.00456 1.92292 A9 1.87326 0.00038 0.00000 0.00014 0.00024 1.87350 A10 1.92375 0.00045 0.00000 -0.00368 -0.00331 1.92044 A11 1.90762 -0.00030 0.00000 -0.00221 -0.00227 1.90535 A12 1.85892 -0.00010 0.00000 -0.00311 -0.00310 1.85582 A13 1.98731 -0.00097 0.00000 -0.00522 -0.00552 1.98179 A14 1.91229 0.00027 0.00000 0.00665 0.00687 1.91916 A15 1.91497 -0.00083 0.00000 -0.00925 -0.00907 1.90590 A16 1.91805 0.00035 0.00000 0.00482 0.00489 1.92293 A17 1.86660 0.00135 0.00000 0.00676 0.00666 1.87326 A18 1.85992 -0.00010 0.00000 -0.00391 -0.00399 1.85593 A19 2.09080 0.00047 0.00000 -0.00081 -0.00088 2.08992 A20 2.02063 -0.00005 0.00000 0.00086 0.00089 2.02152 A21 2.10040 -0.00020 0.00000 0.00196 0.00198 2.10238 A22 2.06053 0.00045 0.00000 0.00132 0.00129 2.06182 A23 2.10102 -0.00038 0.00000 0.00003 0.00003 2.10105 A24 2.10805 -0.00004 0.00000 -0.00035 -0.00034 2.10771 A25 1.84484 -0.00077 0.00000 0.01687 0.01628 1.86112 A26 1.61491 -0.00024 0.00000 -0.00429 -0.00435 1.61056 A27 1.58741 0.00025 0.00000 -0.03616 -0.03636 1.55106 A28 1.51031 0.00037 0.00000 0.03886 0.03904 1.54935 A29 1.90254 0.00047 0.00000 0.00091 0.00086 1.90340 A30 2.35450 -0.00022 0.00000 -0.00029 -0.00044 2.35406 A31 2.02612 -0.00025 0.00000 -0.00055 -0.00039 2.02573 A32 1.86756 0.00018 0.00000 -0.00033 -0.00032 1.86723 A33 2.10087 0.00046 0.00000 0.00134 0.00134 2.10220 A34 2.20156 -0.00052 0.00000 -0.00280 -0.00275 2.19881 A35 1.86393 0.00119 0.00000 0.00376 0.00367 1.86760 A36 2.19953 -0.00075 0.00000 -0.00140 -0.00128 2.19825 A37 2.10321 -0.00030 0.00000 -0.00182 -0.00181 2.10140 A38 1.60797 0.00002 0.00000 0.00171 0.00160 1.60958 A39 1.49351 -0.00019 0.00000 0.03528 0.03492 1.52843 A40 1.59317 -0.00002 0.00000 -0.02635 -0.02609 1.56708 A41 1.90479 -0.00037 0.00000 -0.00184 -0.00180 1.90299 A42 2.35394 0.00024 0.00000 -0.00034 -0.00039 2.35356 A43 2.02445 0.00013 0.00000 0.00218 0.00218 2.02664 A44 1.88585 -0.00148 0.00000 -0.00251 -0.00244 1.88341 A45 2.87585 -0.00110 0.00000 -0.06799 -0.06819 2.80765 A46 4.38085 0.00165 0.00000 0.01520 0.01498 4.39583 D1 -0.59885 0.00012 0.00000 -0.00117 -0.00114 -0.60000 D2 2.95072 -0.00028 0.00000 -0.00318 -0.00318 2.94754 D3 2.71096 0.00020 0.00000 -0.00087 -0.00084 2.71011 D4 -0.02266 -0.00020 0.00000 -0.00288 -0.00288 -0.02554 D5 -0.01874 0.00025 0.00000 0.01615 0.01617 -0.00257 D6 -2.98537 0.00004 0.00000 0.00984 0.00983 -2.97553 D7 2.95558 0.00019 0.00000 0.01560 0.01562 2.97120 D8 -0.01105 -0.00003 0.00000 0.00929 0.00928 -0.00177 D9 0.60955 -0.00062 0.00000 -0.02822 -0.02835 0.58120 D10 2.77031 -0.00035 0.00000 -0.02672 -0.02666 2.74365 D11 -1.49799 -0.00032 0.00000 -0.02783 -0.02784 -1.52583 D12 -2.92173 -0.00030 0.00000 -0.02635 -0.02645 -2.94818 D13 -0.76097 -0.00002 0.00000 -0.02484 -0.02477 -0.78573 D14 1.25391 0.00001 0.00000 -0.02596 -0.02594 1.22798 D15 -0.05011 0.00024 0.00000 0.03952 0.03950 -0.01061 D16 2.10565 0.00020 0.00000 0.04717 0.04718 2.15283 D17 -2.14128 -0.00024 0.00000 0.04095 0.04107 -2.10021 D18 -2.20792 0.00028 0.00000 0.03335 0.03351 -2.17441 D19 -0.05217 0.00024 0.00000 0.04099 0.04120 -0.01097 D20 1.98410 -0.00021 0.00000 0.03478 0.03508 2.01917 D21 2.03788 0.00031 0.00000 0.04054 0.04048 2.07836 D22 -2.08955 0.00027 0.00000 0.04819 0.04817 -2.04138 D23 -0.05329 -0.00017 0.00000 0.04197 0.04205 -0.01124 D24 -0.78697 0.00039 0.00000 0.03560 0.03573 -0.75124 D25 1.40478 0.00023 0.00000 0.04111 0.04109 1.44587 D26 -2.81092 0.00006 0.00000 0.03470 0.03485 -2.77607 D27 -0.53733 0.00050 0.00000 -0.02792 -0.02789 -0.56521 D28 2.99948 -0.00002 0.00000 -0.03369 -0.03365 2.96583 D29 -2.68996 0.00059 0.00000 -0.03656 -0.03664 -2.72660 D30 0.84685 0.00007 0.00000 -0.04234 -0.04241 0.80444 D31 1.58096 -0.00021 0.00000 -0.03808 -0.03810 1.54286 D32 -1.16542 -0.00073 0.00000 -0.04386 -0.04386 -1.20929 D33 -1.27742 0.00092 0.00000 -0.01609 -0.01598 -1.29340 D34 0.63244 0.00053 0.00000 -0.02417 -0.02396 0.60848 D35 2.69122 0.00072 0.00000 -0.01784 -0.01783 2.67339 D36 0.67728 -0.00021 0.00000 -0.01171 -0.01167 0.66560 D37 2.58713 -0.00060 0.00000 -0.01979 -0.01966 2.56748 D38 -1.63727 -0.00041 0.00000 -0.01346 -0.01353 -1.65080 D39 2.27171 0.00021 0.00000 -0.01380 -0.01370 2.25801 D40 -2.10162 -0.00018 0.00000 -0.02188 -0.02168 -2.12329 D41 -0.04283 0.00001 0.00000 -0.01554 -0.01555 -0.05838 D42 0.59824 -0.00040 0.00000 -0.00024 -0.00026 0.59797 D43 -2.71906 -0.00022 0.00000 0.00615 0.00614 -2.71292 D44 -2.95677 0.00018 0.00000 0.00552 0.00548 -2.95129 D45 0.00912 0.00036 0.00000 0.01190 0.01189 0.02101 D46 0.12755 -0.00013 0.00000 -0.04392 -0.04399 0.08355 D47 -1.77615 -0.00061 0.00000 -0.04279 -0.04320 -1.81935 D48 2.48107 -0.00034 0.00000 -0.04395 -0.04364 2.43743 D49 -1.60336 0.00010 0.00000 0.03250 0.03277 -1.57059 D50 2.00280 0.00005 0.00000 0.03675 0.03692 2.03972 D51 0.00024 0.00031 0.00000 -0.00723 -0.00719 -0.00695 D52 -2.67678 0.00026 0.00000 -0.00298 -0.00304 -2.67983 D53 -3.13271 -0.00017 0.00000 -0.01809 -0.01800 3.13247 D54 0.47346 -0.00023 0.00000 -0.01384 -0.01386 0.45960 D55 1.63187 -0.00029 0.00000 -0.01114 -0.01132 1.62056 D56 0.00868 -0.00014 0.00000 0.00586 0.00583 0.01451 D57 -3.13973 0.00024 0.00000 0.01443 0.01435 -3.12538 D58 -0.00854 -0.00034 0.00000 0.00556 0.00552 -0.00302 D59 -2.64494 -0.00065 0.00000 0.00475 0.00463 -2.64031 D60 2.63392 0.00007 0.00000 0.00247 0.00254 2.63646 D61 -0.00248 -0.00023 0.00000 0.00166 0.00165 -0.00083 D62 1.51606 0.00008 0.00000 0.03576 0.03535 1.55140 D63 0.01419 0.00028 0.00000 -0.00215 -0.00213 0.01206 D64 -3.12766 0.00010 0.00000 0.00014 0.00004 -3.12762 D65 -2.09713 0.00017 0.00000 0.03654 0.03623 -2.06090 D66 2.68419 0.00037 0.00000 -0.00138 -0.00124 2.68294 D67 -0.45766 0.00020 0.00000 0.00092 0.00092 -0.45674 D68 -1.59745 -0.00004 0.00000 -0.01648 -0.01617 -1.61362 D69 -0.01407 -0.00006 0.00000 -0.00233 -0.00232 -0.01639 D70 3.12773 0.00008 0.00000 -0.00414 -0.00404 3.12369 Item Value Threshold Converged? Maximum Force 0.005851 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.108452 0.001800 NO RMS Displacement 0.023729 0.001200 NO Predicted change in Energy=-2.872927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523539 2.422072 0.811770 2 6 0 0.700226 3.085035 0.892209 3 6 0 1.745136 2.592458 1.832960 4 6 0 1.739975 1.080953 2.008153 5 6 0 0.681896 0.393353 1.215527 6 6 0 -0.533109 1.035437 0.979964 7 1 0 2.761139 2.937860 1.499133 8 1 0 0.785578 4.141070 0.588361 9 1 0 -1.426289 2.946872 0.467569 10 1 0 2.750660 0.661536 1.751619 11 1 0 1.560561 0.834399 3.092152 12 1 0 0.749687 -0.706116 1.176087 13 1 0 -1.444082 0.456241 0.771255 14 1 0 1.556417 3.080896 2.829929 15 6 0 2.845785 2.624999 -0.901000 16 6 0 1.420850 2.199573 -0.955488 17 6 0 1.402400 0.799631 -0.789894 18 6 0 2.816469 0.360627 -0.637461 19 8 0 3.657464 1.490396 -0.696395 20 1 0 0.687564 2.790112 -1.509707 21 1 0 0.651477 0.115783 -1.193043 22 8 0 3.371810 -0.715060 -0.482111 23 8 0 3.429910 3.692721 -0.993166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394127 0.000000 3 C 2.493742 1.489792 0.000000 4 C 2.890230 2.518482 1.521633 0.000000 5 C 2.394117 2.711093 2.519478 1.490161 0.000000 6 C 1.396832 2.393672 2.888307 2.495226 1.394274 7 H 3.395234 2.153458 1.123836 2.179446 3.298212 8 H 2.172246 1.102189 2.206349 3.505852 3.801247 9 H 1.099476 2.172896 3.471000 3.985007 3.394753 10 H 3.834473 3.288801 2.178567 1.123924 2.153857 11 H 3.473373 3.262711 2.170346 1.126069 2.118559 12 H 3.396968 3.802085 3.507562 2.206041 1.102262 13 H 2.171067 3.394590 3.982682 3.472521 2.172813 14 H 2.972075 2.118452 1.126113 2.169972 3.254837 15 C 3.785116 2.833841 2.947376 3.474200 3.760631 16 C 2.636921 2.171940 2.834601 3.183759 2.919211 17 C 2.984440 2.923284 3.195475 2.832343 2.169309 18 C 4.183955 3.773694 3.497400 2.945672 2.826842 19 O 4.541296 3.716422 3.356960 3.340508 3.703101 20 H 2.644141 2.419988 3.511546 4.050202 3.629241 21 H 3.273974 3.628651 4.060383 3.516253 2.424702 22 O 5.166185 4.844258 4.352620 3.477063 3.368411 23 O 4.527924 3.372698 3.469298 4.322630 4.828637 6 7 8 9 10 6 C 0.000000 7 H 3.839378 0.000000 8 H 3.396653 2.485973 0.000000 9 H 2.171153 4.312628 2.516557 0.000000 10 H 3.393876 2.290308 4.161956 4.931374 0.000000 11 H 2.980806 2.898905 4.219436 4.502471 1.800902 12 H 2.171874 4.174788 4.882819 4.310590 2.491104 13 H 1.099500 4.936814 4.310777 2.509140 4.312670 14 H 3.460114 1.800787 2.596688 3.807262 2.905558 15 C 4.181107 2.421918 2.959920 4.497467 3.301609 16 C 2.986493 2.892508 2.560557 3.269518 3.385613 17 C 2.633286 3.414358 3.666779 3.767405 2.880306 18 C 3.780357 3.348167 4.463060 5.090260 2.408854 19 O 4.536306 2.778290 4.113928 5.414858 2.738991 20 H 3.281370 3.657139 2.497316 2.898719 4.407204 21 H 2.640259 4.434254 4.403899 3.884561 3.657246 22 O 4.522200 4.200247 5.605043 6.110106 2.696367 23 O 5.163324 2.688609 3.113637 5.125691 4.145275 11 12 13 14 15 11 H 0.000000 12 H 2.588824 0.000000 13 H 3.815422 2.515469 0.000000 14 H 2.261752 4.210399 4.486641 0.000000 15 C 4.561065 4.450195 5.089490 3.973681 0.000000 16 C 4.273945 3.665664 3.772093 3.889021 1.488085 17 C 3.885422 2.560935 3.264592 4.281472 2.329737 18 C 3.963809 2.949319 4.488420 4.583708 2.279844 19 O 4.379546 4.097074 5.408257 4.402164 1.409968 20 H 5.075829 4.409190 3.897904 4.435302 2.248490 21 H 4.439115 2.509569 2.892360 5.078889 3.346108 22 O 4.296139 3.102455 5.112307 5.354861 3.407075 23 O 5.324875 5.589187 6.110956 4.301204 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.409822 0.000000 18 C 2.330368 1.488473 0.000000 19 O 2.360615 2.360342 1.409653 0.000000 20 H 1.092522 2.234085 3.345959 3.342311 0.000000 21 H 2.233954 1.092732 2.248513 3.342481 2.693254 22 O 3.539126 2.503517 1.220508 2.234178 4.532919 23 O 2.503444 3.538656 3.406712 2.233851 2.932913 21 22 23 21 H 0.000000 22 O 2.931882 0.000000 23 O 4.533666 4.437690 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 -2.312804 0.677971 -0.670276 2 6 0 -1.384088 1.350090 0.123028 3 6 0 -0.977608 0.770484 1.433872 4 6 0 -0.955764 -0.750959 1.443968 5 6 0 -1.358967 -1.360793 0.145465 6 6 0 -2.300852 -0.718751 -0.657425 7 1 0 0.026246 1.171965 1.740622 8 1 0 -1.232846 2.435923 0.009392 9 1 0 -2.925046 1.222258 -1.403596 10 1 0 0.063011 -1.118044 1.744888 11 1 0 -1.671966 -1.126415 2.227626 12 1 0 -1.192991 -2.446540 0.052801 13 1 0 -2.904939 -1.286686 -1.379525 14 1 0 -1.713335 1.134842 2.204639 15 6 0 1.418792 1.144653 -0.240730 16 6 0 0.288547 0.701509 -1.101291 17 6 0 0.295528 -0.708289 -1.096625 18 6 0 1.432849 -1.135144 -0.236482 19 8 0 2.078898 0.009540 0.272873 20 1 0 -0.073528 1.338947 -1.911340 21 1 0 -0.061075 -1.354264 -1.902611 22 8 0 1.900118 -2.210859 0.101360 23 8 0 1.872568 2.226741 0.095276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202265 0.8803971 0.6751012 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 470.5335357060 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.008740 0.000410 0.009461 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504141889100E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039277 0.000022436 -0.000020405 2 6 0.000041932 0.000052868 0.000178281 3 6 -0.000100322 0.000207442 -0.000223275 4 6 -0.000189917 -0.000361325 -0.000157827 5 6 0.000030398 0.000091914 0.000290418 6 6 -0.000044608 -0.000032782 0.000062026 7 1 0.000159246 0.000022625 0.000018013 8 1 -0.000022670 0.000028581 0.000057540 9 1 0.000000232 -0.000001107 -0.000019111 10 1 0.000114759 -0.000124355 0.000188320 11 1 0.000012347 0.000024375 0.000002650 12 1 0.000052487 -0.000000563 -0.000079478 13 1 -0.000000557 -0.000010719 -0.000003942 14 1 -0.000008568 0.000053544 -0.000013911 15 6 0.000177688 -0.000066799 0.000112377 16 6 -0.000002059 0.000084653 -0.000062245 17 6 0.000091638 -0.000272547 -0.000240202 18 6 -0.000086085 0.000210024 0.000061310 19 8 -0.000225108 0.000044804 -0.000031568 20 1 0.000036607 0.000028257 -0.000100814 21 1 0.000067578 0.000012882 0.000066851 22 8 -0.000007613 0.000015652 -0.000042471 23 8 -0.000058129 -0.000029861 -0.000042537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361325 RMS 0.000112998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279976 RMS 0.000084393 Search for a saddle point. Step number 70 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 31 34 36 37 38 41 42 43 44 46 47 48 49 50 52 53 54 55 56 57 58 60 61 62 63 64 65 66 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06628 0.00079 0.00579 0.00687 0.00850 Eigenvalues --- 0.01212 0.01442 0.01695 0.01926 0.02336 Eigenvalues --- 0.02361 0.02863 0.03140 0.03260 0.03613 Eigenvalues --- 0.03938 0.04165 0.04872 0.06122 0.06495 Eigenvalues --- 0.07044 0.08081 0.08341 0.08749 0.09410 Eigenvalues --- 0.09625 0.10127 0.10968 0.11161 0.11323 Eigenvalues --- 0.12271 0.12882 0.16337 0.17890 0.19132 Eigenvalues --- 0.19612 0.20558 0.22359 0.25203 0.28558 Eigenvalues --- 0.30192 0.32289 0.33397 0.34135 0.34601 Eigenvalues --- 0.35504 0.36134 0.36660 0.37115 0.37920 Eigenvalues --- 0.38812 0.44066 0.45477 0.47032 0.50165 Eigenvalues --- 0.52686 0.55703 0.63674 0.76099 0.82671 Eigenvalues --- 1.18321 1.20894 2.19938 Eigenvectors required to have negative eigenvalues: D60 D50 A46 D52 D59 1 0.27893 -0.24778 -0.24438 -0.23834 -0.20689 D66 D65 A25 D11 R20 1 0.19970 0.19848 0.19048 -0.17781 -0.17327 RFO step: Lambda0=3.551755080D-08 Lambda=-2.34188438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01610264 RMS(Int)= 0.00016457 Iteration 2 RMS(Cart)= 0.00020955 RMS(Int)= 0.00005626 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00006 0.00000 0.00049 0.00050 2.63502 R2 2.63963 0.00007 0.00000 0.00078 0.00078 2.64041 R3 2.07771 0.00001 0.00000 0.00000 0.00000 2.07771 R4 2.81530 -0.00013 0.00000 -0.00096 -0.00095 2.81435 R5 2.08283 0.00001 0.00000 0.00014 0.00014 2.08297 R6 2.87547 0.00028 0.00000 0.00045 0.00054 2.87601 R7 2.12374 0.00013 0.00000 0.00199 0.00201 2.12576 R8 2.12805 0.00001 0.00000 0.00000 0.00000 2.12804 R9 2.81600 -0.00020 0.00000 -0.00256 -0.00257 2.81343 R10 2.12391 0.00009 0.00000 -0.00016 -0.00013 2.12378 R11 2.12796 0.00000 0.00000 0.00041 0.00041 2.12837 R12 2.63480 0.00005 0.00000 0.00019 0.00019 2.63498 R13 2.08297 0.00001 0.00000 -0.00006 -0.00006 2.08291 R14 2.07775 0.00001 0.00000 -0.00012 -0.00012 2.07764 R15 4.57676 0.00012 0.00000 -0.02317 -0.02313 4.55364 R16 4.55208 0.00018 0.00000 0.03196 0.03192 4.58400 R17 2.81207 0.00000 0.00000 0.00022 0.00022 2.81229 R18 2.66445 -0.00020 0.00000 -0.00129 -0.00139 2.66306 R19 2.30649 -0.00005 0.00000 0.00006 0.00006 2.30655 R20 2.66418 0.00017 0.00000 0.00202 0.00202 2.66620 R21 2.06457 0.00004 0.00000 -0.00009 -0.00009 2.06447 R22 2.81281 -0.00017 0.00000 -0.00162 -0.00162 2.81119 R23 2.06496 -0.00008 0.00000 -0.00177 -0.00177 2.06320 R24 2.66386 -0.00007 0.00000 -0.00021 -0.00026 2.66360 R25 2.30643 -0.00002 0.00000 0.00006 0.00006 2.30649 A1 2.06137 0.00000 0.00000 0.00039 0.00038 2.06176 A2 2.10810 0.00000 0.00000 -0.00038 -0.00038 2.10771 A3 2.10123 0.00000 0.00000 -0.00018 -0.00018 2.10105 A4 2.08849 -0.00002 0.00000 0.00116 0.00113 2.08962 A5 2.10331 0.00001 0.00000 -0.00020 -0.00019 2.10311 A6 2.02256 0.00000 0.00000 -0.00041 -0.00039 2.02217 A7 1.98096 0.00002 0.00000 0.00046 0.00035 1.98131 A8 1.92292 0.00011 0.00000 0.00117 0.00111 1.92403 A9 1.87350 -0.00011 0.00000 -0.00072 -0.00069 1.87280 A10 1.92044 -0.00006 0.00000 -0.00015 -0.00001 1.92043 A11 1.90535 0.00005 0.00000 -0.00008 -0.00007 1.90529 A12 1.85582 -0.00001 0.00000 -0.00079 -0.00080 1.85502 A13 1.98179 -0.00002 0.00000 0.00015 0.00005 1.98184 A14 1.91916 0.00001 0.00000 0.00222 0.00229 1.92144 A15 1.90590 0.00012 0.00000 0.00022 0.00027 1.90617 A16 1.92293 0.00007 0.00000 0.00125 0.00126 1.92419 A17 1.87326 -0.00019 0.00000 -0.00218 -0.00218 1.87108 A18 1.85593 0.00001 0.00000 -0.00194 -0.00195 1.85398 A19 2.08992 0.00001 0.00000 -0.00310 -0.00312 2.08680 A20 2.02152 -0.00001 0.00000 0.00149 0.00151 2.02303 A21 2.10238 0.00001 0.00000 0.00132 0.00134 2.10371 A22 2.06182 0.00002 0.00000 -0.00074 -0.00076 2.06106 A23 2.10105 0.00000 0.00000 0.00051 0.00052 2.10157 A24 2.10771 -0.00001 0.00000 0.00044 0.00045 2.10816 A25 1.86112 0.00022 0.00000 0.00895 0.00876 1.86988 A26 1.61056 0.00026 0.00000 0.00260 0.00256 1.61312 A27 1.55106 -0.00009 0.00000 -0.02819 -0.02833 1.52273 A28 1.54935 -0.00009 0.00000 0.01970 0.01980 1.56914 A29 1.90340 -0.00005 0.00000 -0.00088 -0.00088 1.90252 A30 2.35406 0.00000 0.00000 0.00003 -0.00003 2.35403 A31 2.02573 0.00006 0.00000 0.00085 0.00091 2.02664 A32 1.86723 -0.00001 0.00000 0.00052 0.00050 1.86773 A33 2.10220 -0.00005 0.00000 0.00007 0.00007 2.10228 A34 2.19881 0.00005 0.00000 0.00011 0.00015 2.19896 A35 1.86760 -0.00005 0.00000 -0.00110 -0.00113 1.86647 A36 2.19825 0.00007 0.00000 0.00101 0.00105 2.19930 A37 2.10140 -0.00002 0.00000 0.00042 0.00043 2.10183 A38 1.60958 0.00027 0.00000 0.00492 0.00484 1.61442 A39 1.52843 -0.00005 0.00000 0.02281 0.02267 1.55110 A40 1.56708 -0.00012 0.00000 -0.02175 -0.02162 1.54547 A41 1.90299 0.00002 0.00000 0.00068 0.00067 1.90366 A42 2.35356 -0.00003 0.00000 0.00029 0.00028 2.35384 A43 2.02664 0.00001 0.00000 -0.00097 -0.00096 2.02568 A44 1.88341 0.00011 0.00000 0.00077 0.00080 1.88421 A45 2.80765 -0.00005 0.00000 -0.03978 -0.03990 2.76775 A46 4.39583 -0.00025 0.00000 0.00544 0.00541 4.40124 D1 -0.60000 0.00002 0.00000 0.00044 0.00046 -0.59954 D2 2.94754 0.00003 0.00000 -0.00102 -0.00099 2.94655 D3 2.71011 0.00002 0.00000 0.00165 0.00165 2.71176 D4 -0.02554 0.00003 0.00000 0.00019 0.00020 -0.02534 D5 -0.00257 0.00000 0.00000 0.00605 0.00605 0.00348 D6 -2.97553 0.00001 0.00000 0.00465 0.00464 -2.97090 D7 2.97120 0.00000 0.00000 0.00483 0.00484 2.97604 D8 -0.00177 0.00001 0.00000 0.00343 0.00343 0.00166 D9 0.58120 -0.00002 0.00000 -0.01703 -0.01704 0.56415 D10 2.74365 0.00000 0.00000 -0.01599 -0.01594 2.72770 D11 -1.52583 -0.00002 0.00000 -0.01671 -0.01670 -1.54253 D12 -2.94818 -0.00003 0.00000 -0.01561 -0.01563 -2.96382 D13 -0.78573 -0.00001 0.00000 -0.01457 -0.01453 -0.80027 D14 1.22798 -0.00003 0.00000 -0.01530 -0.01529 1.21269 D15 -0.01061 0.00001 0.00000 0.02507 0.02509 0.01447 D16 2.15283 0.00009 0.00000 0.02854 0.02854 2.18137 D17 -2.10021 0.00018 0.00000 0.02759 0.02764 -2.07257 D18 -2.17441 -0.00010 0.00000 0.02332 0.02338 -2.15103 D19 -0.01097 -0.00002 0.00000 0.02678 0.02684 0.01587 D20 2.01917 0.00007 0.00000 0.02584 0.02593 2.04511 D21 2.07836 -0.00008 0.00000 0.02440 0.02439 2.10275 D22 -2.04138 0.00000 0.00000 0.02787 0.02785 -2.01354 D23 -0.01124 0.00009 0.00000 0.02692 0.02694 0.01570 D24 -0.75124 -0.00012 0.00000 0.02340 0.02341 -0.72784 D25 1.44587 -0.00006 0.00000 0.02472 0.02465 1.47051 D26 -2.77607 -0.00004 0.00000 0.02409 0.02411 -2.75196 D27 -0.56521 -0.00001 0.00000 -0.02040 -0.02039 -0.58560 D28 2.96583 -0.00003 0.00000 -0.02000 -0.01999 2.94584 D29 -2.72660 -0.00006 0.00000 -0.02440 -0.02441 -2.75101 D30 0.80444 -0.00008 0.00000 -0.02399 -0.02401 0.78043 D31 1.54286 0.00000 0.00000 -0.02155 -0.02154 1.52132 D32 -1.20929 -0.00002 0.00000 -0.02114 -0.02114 -1.23042 D33 -1.29340 -0.00004 0.00000 -0.01687 -0.01683 -1.31022 D34 0.60848 0.00000 0.00000 -0.02013 -0.02000 0.58848 D35 2.67339 -0.00006 0.00000 -0.01980 -0.01977 2.65362 D36 0.66560 -0.00003 0.00000 -0.00994 -0.00995 0.65565 D37 2.56748 0.00000 0.00000 -0.01319 -0.01312 2.55436 D38 -1.65080 -0.00005 0.00000 -0.01286 -0.01289 -1.66369 D39 2.25801 0.00010 0.00000 -0.01797 -0.01796 2.24005 D40 -2.12329 0.00013 0.00000 -0.02122 -0.02113 -2.14443 D41 -0.05838 0.00008 0.00000 -0.02089 -0.02090 -0.07929 D42 0.59797 0.00001 0.00000 0.00375 0.00373 0.60170 D43 -2.71292 0.00000 0.00000 0.00516 0.00515 -2.70777 D44 -2.95129 0.00003 0.00000 0.00329 0.00328 -2.94801 D45 0.02101 0.00002 0.00000 0.00471 0.00471 0.02571 D46 0.08355 -0.00004 0.00000 -0.02998 -0.03007 0.05349 D47 -1.81935 0.00002 0.00000 -0.02809 -0.02823 -1.84758 D48 2.43743 -0.00004 0.00000 -0.02924 -0.02912 2.40831 D49 -1.57059 0.00007 0.00000 0.02197 0.02213 -1.54846 D50 2.03972 0.00008 0.00000 0.02063 0.02074 2.06046 D51 -0.00695 0.00006 0.00000 -0.00702 -0.00700 -0.01396 D52 -2.67983 0.00007 0.00000 -0.00836 -0.00840 -2.68822 D53 3.13247 -0.00007 0.00000 -0.00844 -0.00839 3.12408 D54 0.45960 -0.00006 0.00000 -0.00978 -0.00979 0.44981 D55 1.62056 0.00014 0.00000 -0.00280 -0.00286 1.61769 D56 0.01451 -0.00010 0.00000 0.00417 0.00415 0.01866 D57 -3.12538 0.00000 0.00000 0.00529 0.00525 -3.12013 D58 -0.00302 0.00001 0.00000 0.00682 0.00682 0.00380 D59 -2.64031 0.00002 0.00000 0.00615 0.00610 -2.63421 D60 2.63646 -0.00004 0.00000 0.00825 0.00829 2.64476 D61 -0.00083 -0.00003 0.00000 0.00758 0.00758 0.00675 D62 1.55140 -0.00003 0.00000 0.02134 0.02117 1.57257 D63 0.01206 -0.00007 0.00000 -0.00451 -0.00452 0.00754 D64 -3.12762 0.00007 0.00000 -0.00446 -0.00451 -3.13214 D65 -2.06090 -0.00001 0.00000 0.02220 0.02209 -2.03881 D66 2.68294 -0.00005 0.00000 -0.00365 -0.00360 2.67934 D67 -0.45674 0.00009 0.00000 -0.00360 -0.00359 -0.46033 D68 -1.61362 -0.00017 0.00000 -0.01296 -0.01283 -1.62645 D69 -0.01639 0.00011 0.00000 0.00007 0.00010 -0.01630 D70 3.12369 0.00000 0.00000 0.00004 0.00009 3.12378 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.059417 0.001800 NO RMS Displacement 0.016132 0.001200 NO Predicted change in Energy=-1.198550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518488 2.424971 0.814583 2 6 0 0.709071 3.081646 0.893356 3 6 0 1.755584 2.581381 1.827445 4 6 0 1.730175 1.071347 2.015572 5 6 0 0.677018 0.389633 1.213912 6 6 0 -0.534951 1.037362 0.977581 7 1 0 2.774584 2.909569 1.481997 8 1 0 0.798665 4.138187 0.592238 9 1 0 -1.419314 2.955613 0.474321 10 1 0 2.739640 0.636151 1.781833 11 1 0 1.529119 0.836045 3.098499 12 1 0 0.742737 -0.709675 1.167905 13 1 0 -1.448117 0.462905 0.765710 14 1 0 1.583301 3.080779 2.821955 15 6 0 2.834693 2.637205 -0.911487 16 6 0 1.413243 2.199256 -0.960744 17 6 0 1.406542 0.798892 -0.788840 18 6 0 2.823452 0.375083 -0.628368 19 8 0 3.654461 1.511643 -0.694642 20 1 0 0.673338 2.781619 -1.514719 21 1 0 0.664431 0.106349 -1.190930 22 8 0 3.388895 -0.693683 -0.461829 23 8 0 3.409908 3.708567 -1.016925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 2.494345 1.489288 0.000000 4 C 2.886374 2.518595 1.521920 0.000000 5 C 2.394013 2.711220 2.518628 1.488802 0.000000 6 C 1.397247 2.394531 2.890123 2.491861 1.394373 7 H 3.394789 2.154635 1.124901 2.180493 3.289639 8 H 2.172426 1.102261 2.205691 3.507006 3.801701 9 H 1.099476 2.172900 3.471451 3.980602 3.394975 10 H 3.840683 3.300461 2.180451 1.123854 2.153535 11 H 3.454511 3.252361 2.170958 1.126287 2.115898 12 H 3.397283 3.801397 3.505981 2.205813 1.102231 13 H 2.171706 3.395225 3.984837 3.468991 2.173121 14 H 2.979453 2.117492 1.126112 2.170171 3.263345 15 C 3.777324 2.823695 2.944375 3.498506 3.771533 16 C 2.633309 2.170751 2.834999 3.198606 2.923336 17 C 2.986777 2.920139 3.184972 2.836141 2.170418 18 C 4.177644 3.756559 3.469743 2.944564 2.828672 19 O 4.530500 3.696210 3.333317 3.352909 3.710343 20 H 2.640699 2.426957 3.518724 4.062621 3.628641 21 H 3.285938 3.632992 4.053022 3.514070 2.421503 22 O 5.159735 4.824012 4.316773 3.464708 3.366891 23 O 4.520435 3.367006 3.478186 4.355740 4.843619 6 7 8 9 10 6 C 0.000000 7 H 3.835702 0.000000 8 H 3.397371 2.491069 0.000000 9 H 2.171418 4.313503 2.516310 0.000000 10 H 3.395693 2.293371 4.176933 4.938257 0.000000 11 H 2.966345 2.909255 4.209399 4.480193 1.799702 12 H 2.172751 4.162449 4.882241 4.311596 2.485111 13 H 1.099438 4.932589 4.311127 2.509847 4.312752 14 H 3.473364 1.801098 2.589479 3.813496 2.897443 15 C 4.181217 2.409680 2.942710 4.485356 3.356668 16 C 2.983717 2.885269 2.559084 3.264180 3.424085 17 C 2.635623 3.388686 3.664394 3.772596 2.900344 18 C 3.781079 3.298431 4.444164 5.086858 2.425748 19 O 4.535686 2.732424 4.087831 5.403213 2.781423 20 H 3.273218 3.662228 2.509034 2.892360 4.442960 21 H 2.647214 4.410819 4.410603 3.902993 3.663947 22 O 4.523824 4.139959 5.582769 6.108405 2.687752 23 O 5.164814 2.699379 3.097187 5.110004 4.209756 11 12 13 14 15 11 H 0.000000 12 H 2.595156 0.000000 13 H 3.800667 2.517250 0.000000 14 H 2.262353 4.220186 4.502322 0.000000 15 C 4.585704 4.461138 5.087537 3.962490 0.000000 16 C 4.283600 3.666416 3.766025 3.887778 1.488201 17 C 3.889448 2.558371 3.267812 4.275055 2.331105 18 C 3.972068 2.955110 4.494160 4.556698 2.279798 19 O 4.400163 4.108706 5.410063 4.372453 1.409231 20 H 5.079311 4.403456 3.882958 4.441202 2.248600 21 H 4.436141 2.497225 2.901454 5.078858 3.345647 22 O 4.298229 3.107804 5.122620 5.318832 3.406486 23 O 5.359614 5.604297 6.108398 4.297396 1.220576 16 17 18 19 20 16 C 0.000000 17 C 1.410892 0.000000 18 C 2.329543 1.487616 0.000000 19 O 2.359381 2.360090 1.409516 0.000000 20 H 1.092472 2.235105 3.346644 3.342523 0.000000 21 H 2.234718 1.091797 2.247235 3.340873 2.694807 22 O 3.538532 2.502886 1.220541 2.233425 4.534374 23 O 2.503566 3.540015 3.406909 2.233864 2.931867 21 22 23 21 H 0.000000 22 O 2.931611 0.000000 23 O 4.532537 4.437158 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 -2.297842 0.724906 -0.654710 2 6 0 -1.353958 1.362884 0.149275 3 6 0 -0.952424 0.749312 1.445531 4 6 0 -0.980050 -0.772293 1.431668 5 6 0 -1.384069 -1.348005 0.119473 6 6 0 -2.312102 -0.672162 -0.671897 7 1 0 0.067742 1.113444 1.748963 8 1 0 -1.182518 2.447840 0.057319 9 1 0 -2.901441 1.296056 -1.374643 10 1 0 0.019914 -1.179422 1.743703 11 1 0 -1.721073 -1.136577 2.197634 12 1 0 -1.234374 -2.433827 0.003299 13 1 0 -2.925641 -1.213475 -1.406277 14 1 0 -1.667949 1.124924 2.229794 15 6 0 1.433908 1.133357 -0.235917 16 6 0 0.297736 0.709580 -1.098628 17 6 0 0.287629 -0.701264 -1.104400 18 6 0 1.414289 -1.146352 -0.240957 19 8 0 2.074281 -0.013053 0.275550 20 1 0 -0.058402 1.357444 -1.902949 21 1 0 -0.071942 -1.337299 -1.915688 22 8 0 1.865323 -2.229392 0.095661 23 8 0 1.905019 2.207585 0.101567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198058 0.8816577 0.6759657 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 470.6165894216 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.005983 0.000127 0.007016 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504082641809E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076442 -0.000439738 0.000025691 2 6 -0.000344509 0.000025112 -0.000345670 3 6 0.000603057 0.000104448 0.000087776 4 6 0.000608996 -0.000056176 0.000402921 5 6 -0.000579411 -0.000136079 -0.000407129 6 6 -0.000119032 0.000470927 -0.000042648 7 1 -0.000443291 -0.000152689 0.000248969 8 1 -0.000053286 0.000035059 0.000051257 9 1 0.000001333 -0.000010427 -0.000020490 10 1 0.000166252 0.000102810 -0.000179302 11 1 0.000049298 0.000158134 0.000092999 12 1 -0.000056893 -0.000005740 0.000055294 13 1 -0.000002919 0.000036020 -0.000044582 14 1 0.000056354 -0.000024794 0.000049959 15 6 -0.000300685 -0.000041428 -0.000121206 16 6 -0.000016103 -0.000640965 0.000190479 17 6 0.000173012 0.001281637 0.000049200 18 6 0.000266677 -0.000196732 0.000099928 19 8 0.000515157 -0.000050969 -0.000013019 20 1 -0.000001881 -0.000016899 -0.000016331 21 1 -0.000400548 -0.000266207 -0.000206866 22 8 0.000034133 -0.000131576 -0.000015095 23 8 -0.000079268 -0.000043730 0.000057863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281637 RMS 0.000281005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805809 RMS 0.000150954 Search for a saddle point. Step number 71 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 34 36 38 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06822 0.00149 0.00515 0.00721 0.00879 Eigenvalues --- 0.01199 0.01417 0.01723 0.01907 0.02360 Eigenvalues --- 0.02455 0.02860 0.03048 0.03253 0.03599 Eigenvalues --- 0.03950 0.04101 0.04946 0.06173 0.06492 Eigenvalues --- 0.07040 0.08076 0.08319 0.08744 0.09377 Eigenvalues --- 0.09627 0.10126 0.10965 0.11159 0.11322 Eigenvalues --- 0.12257 0.12765 0.16256 0.17870 0.19128 Eigenvalues --- 0.19595 0.20518 0.22379 0.25110 0.28665 Eigenvalues --- 0.30234 0.32298 0.33501 0.34140 0.34622 Eigenvalues --- 0.35503 0.36134 0.36659 0.37129 0.37960 Eigenvalues --- 0.38918 0.44069 0.45555 0.47030 0.50103 Eigenvalues --- 0.52618 0.55560 0.63647 0.76063 0.82594 Eigenvalues --- 1.18319 1.20884 2.17440 Eigenvectors required to have negative eigenvalues: D60 A46 D52 D50 D59 1 0.28658 -0.24670 -0.24511 -0.24487 -0.20850 D65 D66 A25 D11 R20 1 0.20236 0.20212 0.19177 -0.17647 -0.17058 RFO step: Lambda0=7.218823413D-08 Lambda=-2.29000214D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00847612 RMS(Int)= 0.00004537 Iteration 2 RMS(Cart)= 0.00005727 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.00005 0.00000 -0.00022 -0.00022 2.63480 R2 2.64041 -0.00048 0.00000 -0.00093 -0.00093 2.63948 R3 2.07771 0.00000 0.00000 0.00003 0.00003 2.07774 R4 2.81435 0.00057 0.00000 0.00092 0.00093 2.81527 R5 2.08297 0.00002 0.00000 -0.00007 -0.00007 2.08290 R6 2.87601 -0.00007 0.00000 -0.00011 -0.00009 2.87592 R7 2.12576 -0.00046 0.00000 -0.00186 -0.00185 2.12390 R8 2.12804 0.00002 0.00000 0.00002 0.00002 2.12806 R9 2.81343 0.00081 0.00000 0.00215 0.00215 2.81558 R10 2.12378 0.00018 0.00000 0.00017 0.00018 2.12395 R11 2.12837 0.00005 0.00000 -0.00027 -0.00027 2.12811 R12 2.63498 0.00013 0.00000 -0.00006 -0.00007 2.63492 R13 2.08291 0.00000 0.00000 0.00001 0.00001 2.08293 R14 2.07764 -0.00001 0.00000 0.00009 0.00009 2.07772 R15 4.55364 0.00008 0.00000 0.01037 0.01038 4.56401 R16 4.58400 -0.00006 0.00000 -0.01800 -0.01801 4.56599 R17 2.81229 -0.00009 0.00000 -0.00010 -0.00010 2.81220 R18 2.66306 0.00029 0.00000 0.00097 0.00094 2.66401 R19 2.30655 -0.00008 0.00000 -0.00007 -0.00007 2.30648 R20 2.66620 -0.00076 0.00000 -0.00173 -0.00173 2.66447 R21 2.06447 0.00000 0.00000 0.00013 0.00013 2.06460 R22 2.81119 0.00037 0.00000 0.00135 0.00135 2.81254 R23 2.06320 0.00052 0.00000 0.00156 0.00156 2.06476 R24 2.66360 0.00011 0.00000 0.00026 0.00024 2.66384 R25 2.30649 0.00013 0.00000 -0.00002 -0.00002 2.30646 A1 2.06176 0.00005 0.00000 -0.00018 -0.00018 2.06157 A2 2.10771 -0.00002 0.00000 0.00008 0.00008 2.10779 A3 2.10105 -0.00003 0.00000 0.00021 0.00021 2.10126 A4 2.08962 0.00014 0.00000 -0.00031 -0.00032 2.08930 A5 2.10311 -0.00009 0.00000 -0.00017 -0.00017 2.10295 A6 2.02217 -0.00005 0.00000 -0.00003 -0.00002 2.02214 A7 1.98131 -0.00009 0.00000 -0.00001 -0.00004 1.98128 A8 1.92403 0.00008 0.00000 -0.00049 -0.00050 1.92353 A9 1.87280 0.00003 0.00000 0.00046 0.00047 1.87327 A10 1.92043 0.00002 0.00000 -0.00043 -0.00040 1.92003 A11 1.90529 0.00001 0.00000 0.00011 0.00011 1.90540 A12 1.85502 -0.00004 0.00000 0.00042 0.00042 1.85543 A13 1.98184 -0.00018 0.00000 -0.00052 -0.00055 1.98129 A14 1.92144 -0.00001 0.00000 -0.00119 -0.00117 1.92027 A15 1.90617 0.00000 0.00000 -0.00075 -0.00073 1.90543 A16 1.92419 0.00016 0.00000 -0.00056 -0.00056 1.92363 A17 1.87108 -0.00001 0.00000 0.00140 0.00140 1.87248 A18 1.85398 0.00007 0.00000 0.00186 0.00185 1.85583 A19 2.08680 0.00011 0.00000 0.00212 0.00212 2.08891 A20 2.02303 -0.00003 0.00000 -0.00103 -0.00102 2.02201 A21 2.10371 -0.00007 0.00000 -0.00078 -0.00077 2.10294 A22 2.06106 0.00002 0.00000 0.00043 0.00042 2.06148 A23 2.10157 -0.00005 0.00000 -0.00034 -0.00033 2.10124 A24 2.10816 0.00003 0.00000 -0.00028 -0.00027 2.10788 A25 1.86988 0.00006 0.00000 -0.00369 -0.00374 1.86615 A26 1.61312 -0.00007 0.00000 -0.00163 -0.00164 1.61148 A27 1.52273 0.00010 0.00000 0.01502 0.01498 1.53771 A28 1.56914 -0.00003 0.00000 -0.01012 -0.01009 1.55905 A29 1.90252 0.00015 0.00000 0.00079 0.00079 1.90330 A30 2.35403 -0.00008 0.00000 -0.00032 -0.00034 2.35369 A31 2.02664 -0.00007 0.00000 -0.00047 -0.00045 2.02619 A32 1.86773 0.00005 0.00000 -0.00036 -0.00037 1.86736 A33 2.10228 0.00000 0.00000 -0.00054 -0.00054 2.10174 A34 2.19896 -0.00006 0.00000 -0.00007 -0.00006 2.19890 A35 1.86647 0.00015 0.00000 0.00079 0.00079 1.86726 A36 2.19930 -0.00012 0.00000 -0.00069 -0.00068 2.19862 A37 2.10183 -0.00001 0.00000 -0.00026 -0.00026 2.10157 A38 1.61442 -0.00007 0.00000 -0.00248 -0.00250 1.61192 A39 1.55110 -0.00005 0.00000 -0.01167 -0.01171 1.53939 A40 1.54547 0.00009 0.00000 0.01160 0.01164 1.55711 A41 1.90366 -0.00006 0.00000 -0.00040 -0.00040 1.90326 A42 2.35384 0.00005 0.00000 -0.00033 -0.00034 2.35350 A43 2.02568 0.00002 0.00000 0.00073 0.00074 2.02642 A44 1.88421 -0.00029 0.00000 -0.00078 -0.00077 1.88344 A45 2.76775 -0.00002 0.00000 0.02064 0.02061 2.78836 A46 4.40124 -0.00007 0.00000 -0.00341 -0.00342 4.39782 D1 -0.59954 -0.00002 0.00000 0.00006 0.00007 -0.59947 D2 2.94655 0.00001 0.00000 0.00151 0.00152 2.94806 D3 2.71176 -0.00001 0.00000 -0.00070 -0.00070 2.71106 D4 -0.02534 0.00002 0.00000 0.00075 0.00075 -0.02459 D5 0.00348 -0.00002 0.00000 -0.00315 -0.00316 0.00033 D6 -2.97090 0.00001 0.00000 -0.00189 -0.00190 -2.97280 D7 2.97604 -0.00003 0.00000 -0.00241 -0.00240 2.97364 D8 0.00166 0.00000 0.00000 -0.00115 -0.00115 0.00051 D9 0.56415 -0.00001 0.00000 0.00859 0.00859 0.57274 D10 2.72770 0.00001 0.00000 0.00764 0.00765 2.73535 D11 -1.54253 0.00002 0.00000 0.00814 0.00814 -1.53439 D12 -2.96382 -0.00004 0.00000 0.00717 0.00717 -2.95665 D13 -0.80027 -0.00003 0.00000 0.00622 0.00623 -0.79403 D14 1.21269 -0.00002 0.00000 0.00673 0.00673 1.21941 D15 0.01447 -0.00004 0.00000 -0.01313 -0.01312 0.00135 D16 2.18137 0.00002 0.00000 -0.01518 -0.01518 2.16619 D17 -2.07257 0.00010 0.00000 -0.01404 -0.01403 -2.08661 D18 -2.15103 -0.00009 0.00000 -0.01215 -0.01213 -2.16316 D19 0.01587 -0.00002 0.00000 -0.01420 -0.01419 0.00168 D20 2.04511 0.00005 0.00000 -0.01307 -0.01304 2.03206 D21 2.10275 -0.00006 0.00000 -0.01247 -0.01247 2.09028 D22 -2.01354 0.00001 0.00000 -0.01452 -0.01453 -2.02807 D23 0.01570 0.00008 0.00000 -0.01339 -0.01339 0.00232 D24 -0.72784 -0.00004 0.00000 -0.01204 -0.01204 -0.73988 D25 1.47051 -0.00009 0.00000 -0.01271 -0.01273 1.45778 D26 -2.75196 -0.00009 0.00000 -0.01257 -0.01257 -2.76453 D27 -0.58560 0.00007 0.00000 0.01091 0.01092 -0.57469 D28 2.94584 0.00007 0.00000 0.01027 0.01027 2.95611 D29 -2.75101 0.00010 0.00000 0.01330 0.01330 -2.73771 D30 0.78043 0.00010 0.00000 0.01266 0.01265 0.79308 D31 1.52132 -0.00006 0.00000 0.01062 0.01062 1.53194 D32 -1.23042 -0.00005 0.00000 0.00997 0.00997 -1.22045 D33 -1.31022 0.00014 0.00000 0.00922 0.00923 -1.30099 D34 0.58848 0.00008 0.00000 0.01073 0.01076 0.59924 D35 2.65362 0.00011 0.00000 0.01103 0.01103 2.66465 D36 0.65565 -0.00007 0.00000 0.00511 0.00511 0.66076 D37 2.55436 -0.00013 0.00000 0.00662 0.00664 2.56100 D38 -1.66369 -0.00010 0.00000 0.00692 0.00691 -1.65678 D39 2.24005 0.00012 0.00000 0.01026 0.01026 2.25031 D40 -2.14443 0.00006 0.00000 0.01177 0.01179 -2.13264 D41 -0.07929 0.00009 0.00000 0.01207 0.01206 -0.06723 D42 0.60170 0.00001 0.00000 -0.00211 -0.00211 0.59959 D43 -2.70777 -0.00003 0.00000 -0.00338 -0.00338 -2.71115 D44 -2.94801 0.00002 0.00000 -0.00144 -0.00144 -2.94945 D45 0.02571 -0.00002 0.00000 -0.00271 -0.00271 0.02300 D46 0.05349 0.00000 0.00000 0.01567 0.01564 0.06913 D47 -1.84758 -0.00016 0.00000 0.01440 0.01436 -1.83322 D48 2.40831 -0.00009 0.00000 0.01469 0.01473 2.42304 D49 -1.54846 -0.00009 0.00000 -0.01173 -0.01168 -1.56014 D50 2.06046 -0.00008 0.00000 -0.00989 -0.00985 2.05060 D51 -0.01396 0.00000 0.00000 0.00363 0.00363 -0.01032 D52 -2.68822 0.00001 0.00000 0.00547 0.00546 -2.68276 D53 3.12408 0.00002 0.00000 0.00422 0.00424 3.12832 D54 0.44981 0.00004 0.00000 0.00607 0.00606 0.45588 D55 1.61769 -0.00003 0.00000 0.00115 0.00113 1.61883 D56 0.01866 0.00001 0.00000 -0.00225 -0.00226 0.01640 D57 -3.12013 -0.00001 0.00000 -0.00272 -0.00273 -3.12286 D58 0.00380 -0.00001 0.00000 -0.00344 -0.00344 0.00035 D59 -2.63421 -0.00005 0.00000 -0.00313 -0.00314 -2.63735 D60 2.64476 0.00000 0.00000 -0.00559 -0.00557 2.63918 D61 0.00675 -0.00004 0.00000 -0.00527 -0.00527 0.00148 D62 1.57257 -0.00006 0.00000 -0.01105 -0.01109 1.56148 D63 0.00754 0.00001 0.00000 0.00219 0.00218 0.00972 D64 -3.13214 -0.00001 0.00000 0.00284 0.00283 -3.12931 D65 -2.03881 -0.00007 0.00000 -0.01151 -0.01154 -2.05035 D66 2.67934 0.00001 0.00000 0.00172 0.00173 2.68108 D67 -0.46033 -0.00001 0.00000 0.00237 0.00238 -0.45796 D68 -1.62645 0.00008 0.00000 0.00676 0.00680 -1.61965 D69 -0.01630 -0.00001 0.00000 0.00011 0.00012 -0.01618 D70 3.12378 0.00001 0.00000 -0.00041 -0.00039 3.12339 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031714 0.001800 NO RMS Displacement 0.008475 0.001200 NO Predicted change in Energy=-1.150170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521517 2.423252 0.813086 2 6 0 0.704046 3.083287 0.892764 3 6 0 1.750246 2.587141 1.830176 4 6 0 1.735709 1.076225 2.011870 5 6 0 0.679219 0.391664 1.214919 6 6 0 -0.534343 1.036429 0.978859 7 1 0 2.767281 2.923865 1.490388 8 1 0 0.790902 4.139826 0.590971 9 1 0 -1.423329 2.950932 0.470781 10 1 0 2.745826 0.649259 1.765653 11 1 0 1.545901 0.835832 3.095562 12 1 0 0.746003 -0.707716 1.172146 13 1 0 -1.446234 0.459444 0.768127 14 1 0 1.569935 3.081120 2.825980 15 6 0 2.840672 2.630685 -0.905798 16 6 0 1.417325 2.199421 -0.957635 17 6 0 1.404520 0.799600 -0.789182 18 6 0 2.820147 0.367500 -0.632928 19 8 0 3.656571 1.500450 -0.695513 20 1 0 0.681414 2.786016 -1.512602 21 1 0 0.657458 0.111508 -1.191992 22 8 0 3.379967 -0.705176 -0.472743 23 8 0 3.420267 3.700285 -1.004467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394274 0.000000 3 C 2.494442 1.489777 0.000000 4 C 2.889054 2.518933 1.521872 0.000000 5 C 2.393864 2.710947 2.519080 1.489941 0.000000 6 C 1.396755 2.393878 2.889429 2.494360 1.394338 7 H 3.394930 2.153952 1.123921 2.179417 3.293620 8 H 2.172189 1.102224 2.206083 3.506746 3.801382 9 H 1.099492 2.172858 3.471582 3.983592 3.394746 10 H 3.837964 3.294737 2.179617 1.123948 2.154189 11 H 3.464653 3.257621 2.170264 1.126146 2.117839 12 H 3.396836 3.801515 3.506792 2.206150 1.102237 13 H 2.171098 3.394672 3.984035 3.471611 2.172963 14 H 2.976357 2.118275 1.126123 2.170222 3.259151 15 C 3.781786 2.829283 2.945586 3.485695 3.765971 16 C 2.635273 2.171166 2.834264 3.190752 2.921092 17 C 2.985487 2.921444 3.189964 2.834096 2.169999 18 C 4.181363 3.765783 3.484017 2.945038 2.828197 19 O 4.536943 3.707479 3.345755 3.346580 3.707261 20 H 2.643382 2.423772 3.515127 4.056701 3.629366 21 H 3.279403 3.630406 4.056655 3.515400 2.423259 22 O 5.163526 4.835040 4.335756 3.471350 3.368279 23 O 4.524597 3.370167 3.473220 4.338400 4.835907 6 7 8 9 10 6 C 0.000000 7 H 3.837291 0.000000 8 H 3.396735 2.488692 0.000000 9 H 2.171120 4.312951 2.516095 0.000000 10 H 3.395358 2.291302 4.169612 4.935205 0.000000 11 H 2.974574 2.903142 4.214188 4.492154 1.800913 12 H 2.172254 4.168360 4.882463 4.310872 2.488559 13 H 1.099484 4.934445 4.310612 2.509273 4.313289 14 H 3.467074 1.800603 2.592878 3.810976 2.901890 15 C 4.181424 2.415171 2.952860 4.492130 3.327415 16 C 2.985224 2.887909 2.560421 3.267178 3.403559 17 C 2.634625 3.400892 3.665851 3.769943 2.889444 18 C 3.781260 3.323593 4.454909 5.089144 2.416216 19 O 4.536804 2.755923 4.102853 5.410131 2.758862 20 H 3.278185 3.658934 2.503959 2.896713 4.424306 21 H 2.643570 4.422202 4.407279 3.893176 3.660344 22 O 4.523512 4.171236 5.595426 6.109748 2.692033 23 O 5.164170 2.693237 3.106796 5.118428 4.175787 11 12 13 14 15 11 H 0.000000 12 H 2.592664 0.000000 13 H 3.809396 2.516227 0.000000 14 H 2.261542 4.215366 4.495022 0.000000 15 C 4.572615 4.455380 5.088603 3.967849 0.000000 16 C 4.278354 3.665799 3.769051 3.887984 1.488150 17 C 3.887485 2.559776 3.266147 4.278095 2.330022 18 C 3.967956 2.952364 4.491483 4.570646 2.279668 19 O 4.389635 4.103115 5.409672 4.387879 1.409731 20 H 5.077966 4.406609 3.891214 4.438451 2.248274 21 H 4.438141 2.503621 2.896316 5.078908 3.345830 22 O 4.297826 3.105388 5.117453 5.337961 3.406808 23 O 5.341215 5.596410 6.109662 4.298769 1.220537 16 17 18 19 20 16 C 0.000000 17 C 1.409979 0.000000 18 C 2.330082 1.488330 0.000000 19 O 2.360400 2.360444 1.409645 0.000000 20 H 1.092542 2.234294 3.346226 3.342435 0.000000 21 H 2.234212 1.092624 2.248401 3.342204 2.693762 22 O 3.538894 2.503373 1.220529 2.234037 4.533422 23 O 2.503310 3.538864 3.406705 2.233957 2.931792 21 22 23 21 H 0.000000 22 O 2.931953 0.000000 23 O 4.532945 4.437616 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 -2.306267 0.699885 -0.662914 2 6 0 -1.370271 1.356000 0.135476 3 6 0 -0.965264 0.760324 1.439537 4 6 0 -0.966685 -0.761547 1.438603 5 6 0 -1.371081 -1.354947 0.133127 6 6 0 -2.306597 -0.696869 -0.664320 7 1 0 0.046380 1.143774 1.744067 8 1 0 -1.210460 2.441709 0.032545 9 1 0 -2.914648 1.257034 -1.389784 10 1 0 0.043664 -1.147526 1.744339 11 1 0 -1.694831 -1.131199 2.214080 12 1 0 -1.212605 -2.440753 0.029032 13 1 0 -2.914871 -1.252238 -1.392629 14 1 0 -1.690913 1.130337 2.217147 15 6 0 1.425824 1.139412 -0.238397 16 6 0 0.292542 0.705432 -1.099747 17 6 0 0.291718 -0.704547 -1.100152 18 6 0 1.424358 -1.140256 -0.238520 19 8 0 2.077181 -0.000922 0.274159 20 1 0 -0.066012 1.347862 -1.907441 21 1 0 -0.066491 -1.345900 -1.908966 22 8 0 1.884131 -2.219622 0.098030 23 8 0 1.887579 2.217992 0.097992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200334 0.8808726 0.6754471 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 470.5629645810 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003114 -0.000127 -0.003760 Ang= 0.56 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) = -0.504195295849E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022053 0.000084311 0.000001512 2 6 -0.000023511 0.000020448 0.000037749 3 6 -0.000037278 0.000081568 -0.000097992 4 6 -0.000158790 -0.000188647 -0.000091014 5 6 0.000003813 0.000035102 0.000099631 6 6 -0.000002717 -0.000068527 0.000032237 7 1 0.000093469 0.000054278 0.000044605 8 1 -0.000010609 0.000019258 0.000021142 9 1 0.000002421 -0.000004146 -0.000018353 10 1 0.000052796 -0.000015755 0.000060605 11 1 0.000057018 0.000008248 0.000011467 12 1 -0.000001090 -0.000003959 -0.000001577 13 1 -0.000001442 -0.000005048 0.000002969 14 1 -0.000002884 0.000006540 0.000002464 15 6 0.000042672 -0.000021835 0.000016637 16 6 0.000039778 0.000019952 -0.000028280 17 6 0.000082851 -0.000080509 -0.000083095 18 6 -0.000042420 0.000052886 0.000009236 19 8 -0.000076719 -0.000005618 -0.000020321 20 1 -0.000002246 0.000014274 -0.000009599 21 1 0.000019789 0.000000472 0.000023331 22 8 0.000003816 0.000005845 -0.000016059 23 8 -0.000016666 -0.000009138 0.000002706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188647 RMS 0.000050706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136490 RMS 0.000035206 Search for a saddle point. Step number 72 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 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 66 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06810 0.00122 0.00546 0.00716 0.00803 Eigenvalues --- 0.01178 0.01424 0.01877 0.01915 0.02360 Eigenvalues --- 0.02386 0.02854 0.03097 0.03267 0.03583 Eigenvalues --- 0.03900 0.04057 0.04918 0.06170 0.06484 Eigenvalues --- 0.06987 0.08077 0.08297 0.08727 0.09318 Eigenvalues --- 0.09621 0.10124 0.10961 0.11159 0.11321 Eigenvalues --- 0.12265 0.12730 0.16213 0.17866 0.19132 Eigenvalues --- 0.19616 0.20533 0.22408 0.25145 0.28756 Eigenvalues --- 0.30265 0.32340 0.33595 0.34148 0.34655 Eigenvalues --- 0.35504 0.36143 0.36660 0.37139 0.37978 Eigenvalues --- 0.38963 0.44063 0.45604 0.47033 0.50116 Eigenvalues --- 0.52636 0.55482 0.63632 0.76073 0.82637 Eigenvalues --- 1.18318 1.20876 2.18294 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D52 D59 1 0.28258 -0.24932 -0.24482 -0.24122 -0.20732 D65 D66 A25 D11 R20 1 0.20066 0.20048 0.19347 -0.17915 -0.17284 RFO step: Lambda0=4.178085394D-08 Lambda=-4.58244899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105666 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63480 0.00001 0.00000 0.00008 0.00008 2.63487 R2 2.63948 0.00009 0.00000 0.00014 0.00014 2.63963 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 2.81527 0.00000 0.00000 -0.00009 -0.00009 2.81518 R5 2.08290 0.00001 0.00000 0.00003 0.00003 2.08293 R6 2.87592 0.00014 0.00000 0.00027 0.00027 2.87619 R7 2.12390 0.00009 0.00000 0.00015 0.00015 2.12405 R8 2.12806 0.00001 0.00000 0.00003 0.00003 2.12809 R9 2.81558 -0.00007 0.00000 -0.00043 -0.00043 2.81515 R10 2.12395 0.00006 0.00000 -0.00005 -0.00005 2.12391 R11 2.12811 0.00000 0.00000 0.00004 0.00004 2.12814 R12 2.63492 0.00001 0.00000 0.00000 0.00000 2.63491 R13 2.08293 0.00000 0.00000 0.00003 0.00003 2.08296 R14 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R15 4.56401 0.00005 0.00000 0.00157 0.00157 4.56558 R16 4.56599 0.00007 0.00000 -0.00050 -0.00050 4.56548 R17 2.81220 -0.00002 0.00000 0.00013 0.00013 2.81233 R18 2.66401 -0.00005 0.00000 -0.00024 -0.00024 2.66376 R19 2.30648 -0.00002 0.00000 0.00001 0.00001 2.30649 R20 2.66447 0.00006 0.00000 0.00021 0.00021 2.66469 R21 2.06460 0.00001 0.00000 0.00003 0.00003 2.06463 R22 2.81254 -0.00010 0.00000 -0.00032 -0.00032 2.81222 R23 2.06476 -0.00002 0.00000 -0.00014 -0.00014 2.06462 R24 2.66384 -0.00003 0.00000 -0.00006 -0.00006 2.66378 R25 2.30646 -0.00001 0.00000 0.00000 0.00000 2.30647 A1 2.06157 0.00000 0.00000 -0.00003 -0.00003 2.06154 A2 2.10779 0.00000 0.00000 0.00005 0.00005 2.10785 A3 2.10126 0.00000 0.00000 -0.00005 -0.00005 2.10121 A4 2.08930 -0.00002 0.00000 -0.00027 -0.00027 2.08903 A5 2.10295 0.00000 0.00000 0.00000 0.00000 2.10294 A6 2.02214 0.00001 0.00000 0.00005 0.00005 2.02220 A7 1.98128 0.00000 0.00000 -0.00011 -0.00011 1.98117 A8 1.92353 0.00006 0.00000 0.00014 0.00014 1.92366 A9 1.87327 -0.00004 0.00000 -0.00007 -0.00007 1.87320 A10 1.92003 -0.00003 0.00000 0.00027 0.00027 1.92030 A11 1.90540 0.00002 0.00000 -0.00009 -0.00009 1.90531 A12 1.85543 -0.00001 0.00000 -0.00016 -0.00016 1.85527 A13 1.98129 0.00000 0.00000 0.00019 0.00019 1.98148 A14 1.92027 -0.00001 0.00000 -0.00012 -0.00012 1.92015 A15 1.90543 0.00006 0.00000 0.00017 0.00017 1.90560 A16 1.92363 0.00004 0.00000 0.00021 0.00021 1.92384 A17 1.87248 -0.00010 0.00000 0.00016 0.00016 1.87264 A18 1.85583 0.00000 0.00000 -0.00066 -0.00066 1.85518 A19 2.08891 0.00000 0.00000 0.00004 0.00004 2.08896 A20 2.02201 0.00000 0.00000 0.00006 0.00006 2.02207 A21 2.10294 0.00000 0.00000 -0.00007 -0.00007 2.10287 A22 2.06148 0.00001 0.00000 0.00007 0.00007 2.06155 A23 2.10124 0.00000 0.00000 0.00001 0.00001 2.10124 A24 2.10788 -0.00001 0.00000 -0.00008 -0.00008 2.10780 A25 1.86615 0.00008 0.00000 -0.00117 -0.00118 1.86497 A26 1.61148 0.00008 0.00000 0.00006 0.00006 1.61154 A27 1.53771 -0.00001 0.00000 0.00182 0.00182 1.53952 A28 1.55905 -0.00004 0.00000 -0.00138 -0.00138 1.55767 A29 1.90330 -0.00003 0.00000 -0.00006 -0.00006 1.90324 A30 2.35369 0.00001 0.00000 -0.00012 -0.00012 2.35357 A31 2.02619 0.00002 0.00000 0.00018 0.00018 2.02637 A32 1.86736 0.00000 0.00000 -0.00010 -0.00010 1.86726 A33 2.10174 -0.00001 0.00000 0.00008 0.00008 2.10182 A34 2.19890 0.00001 0.00000 -0.00011 -0.00011 2.19879 A35 1.86726 -0.00001 0.00000 0.00003 0.00003 1.86729 A36 2.19862 0.00002 0.00000 0.00014 0.00014 2.19876 A37 2.10157 -0.00001 0.00000 0.00002 0.00002 2.10160 A38 1.61192 0.00007 0.00000 -0.00020 -0.00020 1.61172 A39 1.53939 -0.00001 0.00000 -0.00161 -0.00161 1.53778 A40 1.55711 -0.00002 0.00000 0.00153 0.00153 1.55864 A41 1.90326 0.00000 0.00000 0.00001 0.00001 1.90327 A42 2.35350 0.00000 0.00000 0.00007 0.00007 2.35357 A43 2.02642 0.00000 0.00000 -0.00007 -0.00007 2.02635 A44 1.88344 0.00004 0.00000 0.00013 0.00013 1.88357 A45 2.78836 0.00001 0.00000 0.00223 0.00223 2.79059 A46 4.39782 -0.00011 0.00000 0.00036 0.00036 4.39818 D1 -0.59947 0.00001 0.00000 -0.00028 -0.00028 -0.59975 D2 2.94806 0.00002 0.00000 0.00032 0.00032 2.94839 D3 2.71106 0.00001 0.00000 -0.00006 -0.00006 2.71101 D4 -0.02459 0.00002 0.00000 0.00054 0.00054 -0.02405 D5 0.00033 0.00000 0.00000 -0.00029 -0.00029 0.00003 D6 -2.97280 0.00000 0.00000 -0.00028 -0.00028 -2.97307 D7 2.97364 0.00000 0.00000 -0.00050 -0.00050 2.97313 D8 0.00051 0.00000 0.00000 -0.00048 -0.00048 0.00003 D9 0.57274 0.00000 0.00000 0.00128 0.00128 0.57402 D10 2.73535 0.00001 0.00000 0.00166 0.00166 2.73702 D11 -1.53439 0.00001 0.00000 0.00151 0.00151 -1.53288 D12 -2.95665 -0.00001 0.00000 0.00070 0.00070 -2.95594 D13 -0.79403 0.00000 0.00000 0.00108 0.00109 -0.79295 D14 1.21941 0.00000 0.00000 0.00093 0.00093 1.22034 D15 0.00135 -0.00001 0.00000 -0.00160 -0.00160 -0.00025 D16 2.16619 0.00005 0.00000 -0.00127 -0.00127 2.16492 D17 -2.08661 0.00008 0.00000 -0.00204 -0.00204 -2.08864 D18 -2.16316 -0.00007 0.00000 -0.00191 -0.00191 -2.16507 D19 0.00168 -0.00002 0.00000 -0.00158 -0.00158 0.00010 D20 2.03206 0.00001 0.00000 -0.00235 -0.00235 2.02972 D21 2.09028 -0.00004 0.00000 -0.00181 -0.00181 2.08846 D22 -2.02807 0.00001 0.00000 -0.00149 -0.00149 -2.02955 D23 0.00232 0.00004 0.00000 -0.00225 -0.00225 0.00007 D24 -0.73988 -0.00006 0.00000 -0.00154 -0.00154 -0.74141 D25 1.45778 -0.00003 0.00000 -0.00139 -0.00139 1.45640 D26 -2.76453 -0.00004 0.00000 -0.00144 -0.00144 -2.76597 D27 -0.57469 0.00000 0.00000 0.00113 0.00113 -0.57356 D28 2.95611 0.00001 0.00000 0.00108 0.00108 2.95718 D29 -2.73771 -0.00002 0.00000 0.00098 0.00098 -2.73672 D30 0.79308 -0.00002 0.00000 0.00093 0.00093 0.79402 D31 1.53194 0.00001 0.00000 0.00156 0.00156 1.53351 D32 -1.22045 0.00001 0.00000 0.00151 0.00151 -1.21894 D33 -1.30099 -0.00001 0.00000 0.00093 0.00093 -1.30006 D34 0.59924 -0.00001 0.00000 0.00125 0.00125 0.60049 D35 2.66465 -0.00003 0.00000 0.00108 0.00108 2.66574 D36 0.66076 -0.00001 0.00000 0.00076 0.00076 0.66153 D37 2.56100 0.00000 0.00000 0.00108 0.00108 2.56208 D38 -1.65678 -0.00002 0.00000 0.00092 0.00092 -1.65586 D39 2.25031 0.00006 0.00000 0.00127 0.00127 2.25158 D40 -2.13264 0.00006 0.00000 0.00159 0.00159 -2.13105 D41 -0.06723 0.00005 0.00000 0.00142 0.00142 -0.06581 D42 0.59959 0.00001 0.00000 -0.00012 -0.00012 0.59947 D43 -2.71115 0.00000 0.00000 -0.00013 -0.00013 -2.71127 D44 -2.94945 0.00000 0.00000 -0.00004 -0.00004 -2.94949 D45 0.02300 0.00000 0.00000 -0.00005 -0.00005 0.02295 D46 0.06913 -0.00003 0.00000 0.00203 0.00203 0.07116 D47 -1.83322 0.00001 0.00000 0.00204 0.00203 -1.83119 D48 2.42304 -0.00002 0.00000 0.00185 0.00185 2.42489 D49 -1.56014 0.00000 0.00000 -0.00159 -0.00159 -1.56174 D50 2.05060 0.00000 0.00000 -0.00131 -0.00131 2.04929 D51 -0.01032 0.00002 0.00000 0.00035 0.00035 -0.00997 D52 -2.68276 0.00002 0.00000 0.00063 0.00063 -2.68213 D53 3.12832 -0.00002 0.00000 0.00031 0.00031 3.12863 D54 0.45588 -0.00002 0.00000 0.00059 0.00059 0.45647 D55 1.61883 0.00005 0.00000 0.00058 0.00058 1.61940 D56 0.01640 -0.00003 0.00000 -0.00011 -0.00011 0.01629 D57 -3.12286 -0.00001 0.00000 -0.00008 -0.00008 -3.12294 D58 0.00035 0.00000 0.00000 -0.00043 -0.00043 -0.00007 D59 -2.63735 0.00000 0.00000 -0.00082 -0.00082 -2.63817 D60 2.63918 0.00000 0.00000 -0.00066 -0.00066 2.63852 D61 0.00148 -0.00001 0.00000 -0.00105 -0.00105 0.00043 D62 1.56148 -0.00002 0.00000 -0.00140 -0.00140 1.56008 D63 0.00972 -0.00002 0.00000 0.00037 0.00037 0.01010 D64 -3.12931 0.00002 0.00000 0.00057 0.00057 -3.12874 D65 -2.05035 0.00000 0.00000 -0.00099 -0.00099 -2.05135 D66 2.68108 -0.00001 0.00000 0.00078 0.00078 2.68185 D67 -0.45796 0.00003 0.00000 0.00097 0.00097 -0.45698 D68 -1.61965 -0.00003 0.00000 0.00061 0.00061 -1.61904 D69 -0.01618 0.00003 0.00000 -0.00016 -0.00016 -0.01634 D70 3.12339 0.00000 0.00000 -0.00031 -0.00031 3.12308 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003876 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-2.083496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521686 2.423074 0.812849 2 6 0 0.703736 3.083482 0.892323 3 6 0 1.749626 2.587899 1.830305 4 6 0 1.736126 1.076748 2.011331 5 6 0 0.679630 0.391786 1.215157 6 6 0 -0.534110 1.036237 0.979161 7 1 0 2.766723 2.925916 1.491726 8 1 0 0.790258 4.140030 0.590415 9 1 0 -1.423608 2.950280 0.470124 10 1 0 2.746412 0.650663 1.764390 11 1 0 1.547818 0.835562 3.095128 12 1 0 0.746523 -0.707619 1.172791 13 1 0 -1.445902 0.458926 0.768869 14 1 0 1.567934 3.081208 2.826208 15 6 0 2.841410 2.629989 -0.904919 16 6 0 1.417746 2.199589 -0.957247 17 6 0 1.404206 0.799587 -0.789412 18 6 0 2.819456 0.366643 -0.633694 19 8 0 3.656472 1.499158 -0.695458 20 1 0 0.682280 2.786688 -1.512298 21 1 0 0.656609 0.112056 -1.191982 22 8 0 3.378801 -0.706446 -0.474610 23 8 0 3.421527 3.699390 -1.002734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394314 0.000000 3 C 2.494241 1.489731 0.000000 4 C 2.889060 2.518927 1.522016 0.000000 5 C 2.393980 2.711094 2.519169 1.489715 0.000000 6 C 1.396830 2.393954 2.889213 2.494191 1.394337 7 H 3.395196 2.154072 1.124001 2.179804 3.294581 8 H 2.172236 1.102238 2.206088 3.506760 3.801562 9 H 1.099486 2.172921 3.471429 3.983637 3.394786 10 H 3.837621 3.294182 2.179636 1.123924 2.154128 11 H 3.465810 3.258523 2.170528 1.126165 2.117777 12 H 3.396932 3.801702 3.506990 2.205998 1.102252 13 H 2.171172 3.394772 3.983789 3.471415 2.172916 14 H 2.975443 2.118196 1.126138 2.170294 3.258460 15 C 3.782056 2.829379 2.945372 3.484067 3.765311 16 C 2.635257 2.170711 2.833968 3.189763 2.921011 17 C 2.985298 2.921483 3.190657 2.833928 2.170163 18 C 4.181462 3.766459 3.485658 2.945167 2.828027 19 O 4.537138 3.708070 3.346775 3.345574 3.706523 20 H 2.643493 2.422963 3.514505 4.055916 3.629680 21 H 3.278494 3.629864 4.056933 3.515281 2.423447 22 O 5.163840 4.836117 4.338152 3.472472 3.368524 23 O 4.524848 3.370010 3.472286 4.336290 4.835006 6 7 8 9 10 6 C 0.000000 7 H 3.837853 0.000000 8 H 3.396853 2.488543 0.000000 9 H 2.171149 4.313135 2.516183 0.000000 10 H 3.395156 2.291623 4.168985 4.934818 0.000000 11 H 2.975234 2.902794 4.215091 4.493557 1.800467 12 H 2.172221 4.169593 4.882701 4.310850 2.488871 13 H 1.099488 4.935056 4.310775 2.509301 4.313157 14 H 3.465845 1.800570 2.593193 3.810196 2.902381 15 C 4.181380 2.416001 2.953552 4.492627 3.324450 16 C 2.985432 2.888730 2.560139 3.267141 3.401740 17 C 2.634563 3.403134 3.665980 3.769408 2.888876 18 C 3.781013 3.327172 4.455843 5.088928 2.415949 19 O 4.536477 2.758816 4.104006 5.410319 2.756629 20 H 3.278880 3.659023 2.502917 2.896812 4.422661 21 H 2.643062 4.424102 4.406741 3.891710 3.660261 22 O 4.523413 4.175545 5.596710 6.109607 2.693471 23 O 5.164045 2.692463 3.107388 5.119160 4.172228 11 12 13 14 15 11 H 0.000000 12 H 2.592076 0.000000 13 H 3.809947 2.516089 0.000000 14 H 2.261780 4.214702 4.493575 0.000000 15 C 4.570966 4.454779 5.088824 3.968205 0.000000 16 C 4.277760 3.665986 3.769597 3.887716 1.488221 17 C 3.887360 2.560167 3.266099 4.278470 2.330079 18 C 3.967501 2.952029 4.490989 4.572318 2.279646 19 O 4.388089 4.102197 5.409303 4.389420 1.409604 20 H 5.077837 4.407268 3.892475 4.437765 2.248401 21 H 4.438133 2.504417 2.895826 5.078604 3.346005 22 O 4.298060 3.105289 5.116844 5.340502 3.406722 23 O 5.338986 5.595559 6.109914 4.298692 1.220541 16 17 18 19 20 16 C 0.000000 17 C 1.410091 0.000000 18 C 2.330058 1.488161 0.000000 19 O 2.360304 2.360282 1.409610 0.000000 20 H 1.092556 2.234349 3.346056 3.342273 0.000000 21 H 2.234328 1.092548 2.248201 3.342120 2.693867 22 O 3.538886 2.503250 1.220530 2.233957 4.533212 23 O 2.503320 3.538919 3.406741 2.233974 2.931920 21 22 23 21 H 0.000000 22 O 2.931706 0.000000 23 O 4.533161 4.437582 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 -2.306958 0.697032 -0.664023 2 6 0 -1.371649 1.355338 0.133438 3 6 0 -0.966712 0.762008 1.438537 4 6 0 -0.965420 -0.760007 1.439303 5 6 0 -1.369610 -1.355755 0.135092 6 6 0 -2.305899 -0.699797 -0.663191 7 1 0 0.043860 1.147915 1.743822 8 1 0 -1.213098 2.441102 0.029013 9 1 0 -2.915687 1.252355 -1.391989 10 1 0 0.045760 -1.143707 1.745071 11 1 0 -1.691973 -1.130272 2.216010 12 1 0 -1.210214 -2.441597 0.032619 13 1 0 -2.913752 -1.256944 -1.390499 14 1 0 -1.693896 1.131507 2.214978 15 6 0 1.424892 1.139988 -0.238537 16 6 0 0.291986 0.704861 -1.099925 17 6 0 0.292249 -0.705230 -1.099676 18 6 0 1.425323 -1.139657 -0.238260 19 8 0 2.077121 0.000355 0.274119 20 1 0 -0.066784 1.346553 -1.908130 21 1 0 -0.065941 -1.347314 -1.907816 22 8 0 1.886353 -2.218486 0.098301 23 8 0 1.885590 2.219095 0.097627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200647 0.8808864 0.6754268 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 470.5640345306 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 0.000007 -0.000407 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196810883E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 -0.000023751 -0.000034892 -0.000008662 2 6 -0.000037469 0.000009486 0.000028759 3 6 0.000006129 0.000011926 -0.000044281 4 6 0.000010468 -0.000051635 0.000023372 5 6 -0.000080127 0.000002967 0.000014006 6 6 -0.000038417 0.000036570 0.000007009 7 1 0.000038955 0.000002850 0.000040269 8 1 -0.000009972 0.000009309 0.000018916 9 1 0.000000471 -0.000000140 -0.000006300 10 1 0.000077631 -0.000023880 0.000017727 11 1 0.000019995 0.000045739 0.000014330 12 1 0.000003013 0.000000524 -0.000014043 13 1 -0.000002348 0.000003231 0.000001501 14 1 -0.000000789 -0.000000805 0.000001605 15 6 -0.000057177 0.000019107 -0.000009035 16 6 0.000017012 -0.000026290 -0.000013166 17 6 0.000015170 0.000040716 -0.000042330 18 6 0.000008671 -0.000007828 0.000010736 19 8 0.000052548 -0.000000737 -0.000006002 20 1 0.000014344 0.000007065 -0.000027566 21 1 -0.000015491 -0.000016986 -0.000008840 22 8 0.000007924 -0.000007933 -0.000003357 23 8 -0.000006791 -0.000018361 0.000005354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080127 RMS 0.000025950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099621 RMS 0.000027992 Search for a saddle point. Step number 73 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 34 36 37 38 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 66 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06761 0.00088 0.00526 0.00753 0.00817 Eigenvalues --- 0.01171 0.01404 0.01848 0.01894 0.02366 Eigenvalues --- 0.02395 0.02859 0.03099 0.03276 0.03599 Eigenvalues --- 0.03821 0.04033 0.04958 0.06159 0.06480 Eigenvalues --- 0.06904 0.08070 0.08220 0.08717 0.09305 Eigenvalues --- 0.09620 0.10124 0.10958 0.11161 0.11317 Eigenvalues --- 0.12269 0.12632 0.16122 0.17857 0.19142 Eigenvalues --- 0.19631 0.20545 0.22445 0.25164 0.28831 Eigenvalues --- 0.30279 0.32385 0.33640 0.34145 0.34688 Eigenvalues --- 0.35504 0.36148 0.36661 0.37150 0.38002 Eigenvalues --- 0.39018 0.44034 0.45639 0.47032 0.50085 Eigenvalues --- 0.52628 0.55375 0.63629 0.76057 0.82611 Eigenvalues --- 1.18317 1.20862 2.18133 Eigenvectors required to have negative eigenvalues: D60 A46 D50 D52 D59 1 -0.28199 0.24812 0.24765 0.23920 0.21188 D66 D65 A25 D11 R20 1 -0.20403 -0.20025 -0.19119 0.17463 0.17209 RFO step: Lambda0=6.272658289D-09 Lambda=-1.45278939D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033589 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63487 0.00002 0.00000 0.00000 0.00000 2.63487 R2 2.63963 -0.00003 0.00000 -0.00009 -0.00009 2.63954 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81518 0.00003 0.00000 0.00001 0.00001 2.81520 R5 2.08293 0.00000 0.00000 0.00000 0.00000 2.08292 R6 2.87619 0.00001 0.00000 0.00003 0.00003 2.87623 R7 2.12405 0.00003 0.00000 -0.00004 -0.00004 2.12402 R8 2.12809 0.00000 0.00000 0.00001 0.00001 2.12810 R9 2.81515 0.00008 0.00000 0.00025 0.00025 2.81541 R10 2.12391 0.00008 0.00000 0.00012 0.00012 2.12402 R11 2.12814 0.00000 0.00000 -0.00002 -0.00002 2.12812 R12 2.63491 0.00004 0.00000 0.00001 0.00001 2.63493 R13 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R14 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R15 4.56558 0.00006 0.00000 0.00050 0.00050 4.56608 R16 4.56548 0.00005 0.00000 -0.00059 -0.00059 4.56489 R17 2.81233 -0.00003 0.00000 -0.00009 -0.00009 2.81224 R18 2.66376 0.00002 0.00000 0.00011 0.00011 2.66388 R19 2.30649 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R20 2.66469 0.00000 0.00000 -0.00006 -0.00006 2.66462 R21 2.06463 0.00001 0.00000 0.00001 0.00001 2.06464 R22 2.81222 0.00001 0.00000 0.00016 0.00016 2.81238 R23 2.06462 0.00002 0.00000 0.00008 0.00008 2.06470 R24 2.66378 0.00002 0.00000 0.00007 0.00007 2.66384 R25 2.30647 0.00001 0.00000 0.00000 0.00000 2.30646 A1 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06153 A2 2.10785 0.00000 0.00000 -0.00002 -0.00002 2.10783 A3 2.10121 0.00000 0.00000 0.00006 0.00006 2.10127 A4 2.08903 0.00002 0.00000 0.00004 0.00004 2.08907 A5 2.10294 -0.00001 0.00000 -0.00005 -0.00005 2.10290 A6 2.02220 -0.00001 0.00000 -0.00006 -0.00006 2.02214 A7 1.98117 0.00000 0.00000 0.00006 0.00006 1.98123 A8 1.92366 0.00005 0.00000 0.00011 0.00011 1.92378 A9 1.87320 -0.00003 0.00000 -0.00008 -0.00008 1.87312 A10 1.92030 -0.00002 0.00000 -0.00009 -0.00009 1.92021 A11 1.90531 0.00001 0.00000 -0.00003 -0.00003 1.90528 A12 1.85527 -0.00001 0.00000 0.00003 0.00003 1.85530 A13 1.98148 -0.00003 0.00000 -0.00016 -0.00016 1.98132 A14 1.92015 0.00000 0.00000 0.00000 0.00000 1.92016 A15 1.90560 0.00003 0.00000 -0.00022 -0.00022 1.90538 A16 1.92384 0.00004 0.00000 0.00005 0.00005 1.92389 A17 1.87264 -0.00007 0.00000 0.00009 0.00009 1.87273 A18 1.85518 0.00002 0.00000 0.00027 0.00027 1.85544 A19 2.08896 0.00001 0.00000 0.00017 0.00017 2.08912 A20 2.02207 0.00000 0.00000 -0.00006 -0.00006 2.02200 A21 2.10287 -0.00001 0.00000 -0.00003 -0.00003 2.10284 A22 2.06155 0.00000 0.00000 -0.00001 -0.00001 2.06154 A23 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 A24 2.10780 0.00000 0.00000 0.00001 0.00001 2.10781 A25 1.86497 0.00009 0.00000 -0.00027 -0.00027 1.86470 A26 1.61154 0.00007 0.00000 -0.00001 -0.00001 1.61153 A27 1.53952 -0.00002 0.00000 0.00050 0.00050 1.54003 A28 1.55767 -0.00003 0.00000 -0.00054 -0.00054 1.55713 A29 1.90324 0.00000 0.00000 0.00011 0.00011 1.90335 A30 2.35357 0.00001 0.00000 -0.00003 -0.00003 2.35354 A31 2.02637 -0.00001 0.00000 -0.00007 -0.00007 2.02629 A32 1.86726 0.00001 0.00000 -0.00002 -0.00002 1.86724 A33 2.10182 -0.00002 0.00000 -0.00017 -0.00017 2.10165 A34 2.19879 0.00001 0.00000 0.00004 0.00004 2.19883 A35 1.86729 0.00000 0.00000 0.00003 0.00003 1.86732 A36 2.19876 0.00001 0.00000 0.00002 0.00002 2.19878 A37 2.10160 -0.00001 0.00000 -0.00003 -0.00003 2.10156 A38 1.61172 0.00007 0.00000 -0.00008 -0.00008 1.61163 A39 1.53778 -0.00003 0.00000 -0.00049 -0.00049 1.53730 A40 1.55864 -0.00002 0.00000 0.00047 0.00047 1.55910 A41 1.90327 -0.00001 0.00000 -0.00002 -0.00002 1.90324 A42 2.35357 0.00000 0.00000 0.00000 0.00000 2.35356 A43 2.02635 0.00000 0.00000 0.00003 0.00003 2.02638 A44 1.88357 -0.00001 0.00000 -0.00010 -0.00010 1.88347 A45 2.79059 0.00000 0.00000 0.00074 0.00074 2.79133 A46 4.39818 -0.00010 0.00000 -0.00016 -0.00016 4.39802 D1 -0.59975 0.00000 0.00000 0.00008 0.00008 -0.59967 D2 2.94839 0.00001 0.00000 0.00028 0.00028 2.94867 D3 2.71101 0.00000 0.00000 -0.00010 -0.00010 2.71091 D4 -0.02405 0.00001 0.00000 0.00010 0.00010 -0.02395 D5 0.00003 -0.00001 0.00000 -0.00021 -0.00021 -0.00018 D6 -2.97307 0.00000 0.00000 -0.00018 -0.00018 -2.97325 D7 2.97313 0.00000 0.00000 -0.00004 -0.00004 2.97309 D8 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D9 0.57402 0.00000 0.00000 0.00033 0.00033 0.57435 D10 2.73702 0.00001 0.00000 0.00034 0.00034 2.73736 D11 -1.53288 0.00001 0.00000 0.00039 0.00039 -1.53249 D12 -2.95594 -0.00001 0.00000 0.00013 0.00013 -2.95581 D13 -0.79295 0.00000 0.00000 0.00015 0.00015 -0.79280 D14 1.22034 0.00000 0.00000 0.00020 0.00020 1.22054 D15 -0.00025 0.00000 0.00000 -0.00055 -0.00055 -0.00079 D16 2.16492 0.00003 0.00000 -0.00060 -0.00060 2.16432 D17 -2.08864 0.00008 0.00000 -0.00040 -0.00040 -2.08905 D18 -2.16507 -0.00005 0.00000 -0.00067 -0.00067 -2.16574 D19 0.00010 -0.00001 0.00000 -0.00072 -0.00072 -0.00063 D20 2.02972 0.00003 0.00000 -0.00053 -0.00053 2.02919 D21 2.08846 -0.00004 0.00000 -0.00064 -0.00064 2.08783 D22 -2.02955 0.00000 0.00000 -0.00069 -0.00069 -2.03024 D23 0.00007 0.00004 0.00000 -0.00049 -0.00049 -0.00042 D24 -0.74141 -0.00005 0.00000 -0.00042 -0.00042 -0.74183 D25 1.45640 -0.00003 0.00000 -0.00033 -0.00033 1.45607 D26 -2.76597 -0.00003 0.00000 -0.00040 -0.00040 -2.76637 D27 -0.57356 0.00001 0.00000 0.00044 0.00044 -0.57312 D28 2.95718 0.00001 0.00000 0.00025 0.00025 2.95743 D29 -2.73672 -0.00001 0.00000 0.00051 0.00051 -2.73621 D30 0.79402 -0.00001 0.00000 0.00032 0.00032 0.79434 D31 1.53351 -0.00001 0.00000 0.00012 0.00012 1.53363 D32 -1.21894 -0.00002 0.00000 -0.00007 -0.00007 -1.21900 D33 -1.30006 0.00001 0.00000 0.00040 0.00040 -1.29966 D34 0.60049 0.00001 0.00000 0.00047 0.00047 0.60096 D35 2.66574 -0.00001 0.00000 0.00047 0.00047 2.66621 D36 0.66153 -0.00002 0.00000 0.00011 0.00011 0.66163 D37 2.56208 -0.00002 0.00000 0.00018 0.00018 2.56226 D38 -1.65586 -0.00004 0.00000 0.00018 0.00018 -1.65568 D39 2.25158 0.00006 0.00000 0.00045 0.00045 2.25203 D40 -2.13105 0.00006 0.00000 0.00052 0.00052 -2.13053 D41 -0.06581 0.00004 0.00000 0.00052 0.00052 -0.06529 D42 0.59947 0.00000 0.00000 -0.00001 -0.00001 0.59945 D43 -2.71127 0.00000 0.00000 -0.00005 -0.00005 -2.71132 D44 -2.94949 0.00001 0.00000 0.00018 0.00018 -2.94931 D45 0.02295 0.00000 0.00000 0.00015 0.00015 0.02310 D46 0.07116 -0.00002 0.00000 0.00051 0.00051 0.07166 D47 -1.83119 -0.00002 0.00000 0.00038 0.00038 -1.83081 D48 2.42489 -0.00001 0.00000 0.00045 0.00045 2.42534 D49 -1.56174 0.00002 0.00000 -0.00043 -0.00043 -1.56217 D50 2.04929 0.00002 0.00000 -0.00018 -0.00018 2.04911 D51 -0.00997 0.00002 0.00000 0.00010 0.00010 -0.00987 D52 -2.68213 0.00002 0.00000 0.00036 0.00036 -2.68178 D53 3.12863 -0.00001 0.00000 0.00034 0.00034 3.12897 D54 0.45647 -0.00001 0.00000 0.00059 0.00059 0.45706 D55 1.61940 0.00004 0.00000 0.00014 0.00014 1.61954 D56 0.01629 -0.00003 0.00000 -0.00003 -0.00003 0.01626 D57 -3.12294 -0.00001 0.00000 -0.00021 -0.00021 -3.12316 D58 -0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00021 D59 -2.63817 0.00000 0.00000 -0.00016 -0.00016 -2.63832 D60 2.63852 -0.00001 0.00000 -0.00048 -0.00048 2.63805 D61 0.00043 -0.00001 0.00000 -0.00050 -0.00050 -0.00007 D62 1.56008 -0.00002 0.00000 -0.00042 -0.00042 1.55966 D63 0.01010 -0.00002 0.00000 0.00012 0.00012 0.01022 D64 -3.12874 0.00001 0.00000 0.00015 0.00015 -3.12859 D65 -2.05135 -0.00002 0.00000 -0.00039 -0.00039 -2.05173 D66 2.68185 -0.00001 0.00000 0.00016 0.00016 2.68201 D67 -0.45698 0.00002 0.00000 0.00019 0.00019 -0.45680 D68 -1.61904 -0.00003 0.00000 0.00020 0.00020 -1.61884 D69 -0.01634 0.00003 0.00000 -0.00005 -0.00005 -0.01639 D70 3.12308 0.00001 0.00000 -0.00008 -0.00008 3.12300 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-6.950218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4897 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R6 R(3,4) 1.522 -DE/DX = 0.0 ! ! R7 R(3,7) 1.124 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4897 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.1239 -DE/DX = 0.0001 ! ! R11 R(4,11) 1.1262 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1023 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0995 -DE/DX = 0.0 ! ! R15 R(7,15) 2.416 -DE/DX = 0.0001 ! ! R16 R(10,18) 2.4159 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0925 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1178 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.7706 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.3904 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6927 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4899 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.8633 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.5126 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.2178 -DE/DX = 0.0 ! ! A9 A(2,3,14) 107.3267 -DE/DX = 0.0 ! ! A10 A(4,3,7) 110.0252 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.1664 -DE/DX = 0.0 ! ! A12 A(7,3,14) 106.2991 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5304 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.0167 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.1828 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.2278 -DE/DX = 0.0 ! ! A17 A(5,4,11) 107.2945 -DE/DX = -0.0001 ! ! A18 A(10,4,11) 106.2937 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6884 -DE/DX = 0.0 ! ! A20 A(4,5,12) 115.8558 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.4854 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.1184 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.3924 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.7681 -DE/DX = 0.0 ! ! A25 A(3,7,15) 106.8551 -DE/DX = 0.0001 ! ! A26 A(7,15,16) 92.3344 -DE/DX = 0.0001 ! ! A27 A(7,15,19) 88.2082 -DE/DX = 0.0 ! ! A28 A(7,15,23) 89.2478 -DE/DX = 0.0 ! ! A29 A(16,15,19) 109.0476 -DE/DX = 0.0 ! ! A30 A(16,15,23) 134.8499 -DE/DX = 0.0 ! ! A31 A(19,15,23) 116.1023 -DE/DX = 0.0 ! ! A32 A(15,16,17) 106.9859 -DE/DX = 0.0 ! ! A33 A(15,16,20) 120.4253 -DE/DX = 0.0 ! ! A34 A(17,16,20) 125.9814 -DE/DX = 0.0 ! ! A35 A(16,17,18) 106.9877 -DE/DX = 0.0 ! ! A36 A(16,17,21) 125.98 -DE/DX = 0.0 ! ! A37 A(18,17,21) 120.4126 -DE/DX = 0.0 ! ! A38 A(10,18,17) 92.3446 -DE/DX = 0.0001 ! ! A39 A(10,18,19) 88.1085 -DE/DX = 0.0 ! ! A40 A(10,18,22) 89.3032 -DE/DX = 0.0 ! ! A41 A(17,18,19) 109.0491 -DE/DX = 0.0 ! ! A42 A(17,18,22) 134.8495 -DE/DX = 0.0 ! ! A43 A(19,18,22) 116.1012 -DE/DX = 0.0 ! ! A44 A(15,19,18) 107.9208 -DE/DX = 0.0 ! ! A45 L(4,10,18,7,-1) 159.8892 -DE/DX = 0.0 ! ! A46 L(4,10,18,7,-2) 251.997 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -34.3629 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.93 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 155.3292 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -1.3778 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0019 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -170.3445 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 170.348 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) 0.0017 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 32.8889 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 156.8196 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -87.8277 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -169.3631 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -45.4324 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 69.9203 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0141 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 124.0409 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -119.6705 -DE/DX = 0.0001 ! ! D18 D(7,3,4,5) -124.0494 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) 0.0056 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 116.2943 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 119.6602 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -116.2848 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 0.0038 -DE/DX = 0.0 ! ! D24 D(2,3,7,15) -42.4799 -DE/DX = 0.0 ! ! D25 D(4,3,7,15) 83.4454 -DE/DX = 0.0 ! ! D26 D(14,3,7,15) -158.4786 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -32.8625 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) 169.4341 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -156.8027 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 45.4939 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 87.8635 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -69.8399 -DE/DX = 0.0 ! ! D33 D(3,4,18,17) -74.4881 -DE/DX = 0.0 ! ! D34 D(3,4,18,19) 34.4057 -DE/DX = 0.0 ! ! D35 D(3,4,18,22) 152.7355 -DE/DX = 0.0 ! ! D36 D(5,4,18,17) 37.9027 -DE/DX = 0.0 ! ! D37 D(5,4,18,19) 146.7965 -DE/DX = 0.0 ! ! D38 D(5,4,18,22) -94.8737 -DE/DX = 0.0 ! ! D39 D(11,4,18,17) 129.006 -DE/DX = 0.0001 ! ! D40 D(11,4,18,19) -122.1002 -DE/DX = 0.0001 ! ! D41 D(11,4,18,22) -3.7704 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) 34.3469 -DE/DX = 0.0 ! ! D43 D(4,5,6,13) -155.3446 -DE/DX = 0.0 ! ! D44 D(12,5,6,1) -168.9934 -DE/DX = 0.0 ! ! D45 D(12,5,6,13) 1.3151 -DE/DX = 0.0 ! ! D46 D(3,7,15,16) 4.0771 -DE/DX = 0.0 ! ! D47 D(3,7,15,19) -104.9194 -DE/DX = 0.0 ! ! D48 D(3,7,15,23) 138.936 -DE/DX = 0.0 ! ! D49 D(7,15,16,17) -89.481 -DE/DX = 0.0 ! ! D50 D(7,15,16,20) 117.4156 -DE/DX = 0.0 ! ! D51 D(19,15,16,17) -0.5715 -DE/DX = 0.0 ! ! D52 D(19,15,16,20) -153.675 -DE/DX = 0.0 ! ! D53 D(23,15,16,17) 179.2573 -DE/DX = 0.0 ! ! D54 D(23,15,16,20) 26.1538 -DE/DX = 0.0 ! ! D55 D(7,15,19,18) 92.785 -DE/DX = 0.0 ! ! D56 D(16,15,19,18) 0.9334 -DE/DX = 0.0 ! ! D57 D(23,15,19,18) -178.9314 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) -0.0042 -DE/DX = 0.0 ! ! D59 D(15,16,17,21) -151.1559 -DE/DX = 0.0 ! ! D60 D(20,16,17,18) 151.1761 -DE/DX = 0.0 ! ! D61 D(20,16,17,21) 0.0244 -DE/DX = 0.0 ! ! D62 D(16,17,18,10) 89.3861 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 0.5785 -DE/DX = 0.0 ! ! D64 D(16,17,18,22) -179.2637 -DE/DX = 0.0 ! ! D65 D(21,17,18,10) -117.5334 -DE/DX = 0.0 ! ! D66 D(21,17,18,19) 153.659 -DE/DX = 0.0 ! ! D67 D(21,17,18,22) -26.1833 -DE/DX = 0.0 ! ! D68 D(10,18,19,15) -92.7641 -DE/DX = 0.0 ! ! D69 D(17,18,19,15) -0.9361 -DE/DX = 0.0 ! ! D70 D(22,18,19,15) 178.9394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521686 2.423074 0.812849 2 6 0 0.703736 3.083482 0.892323 3 6 0 1.749626 2.587899 1.830305 4 6 0 1.736126 1.076748 2.011331 5 6 0 0.679630 0.391786 1.215157 6 6 0 -0.534110 1.036237 0.979161 7 1 0 2.766723 2.925916 1.491726 8 1 0 0.790258 4.140030 0.590415 9 1 0 -1.423608 2.950280 0.470124 10 1 0 2.746412 0.650663 1.764390 11 1 0 1.547818 0.835562 3.095128 12 1 0 0.746523 -0.707619 1.172791 13 1 0 -1.445902 0.458926 0.768869 14 1 0 1.567934 3.081208 2.826208 15 6 0 2.841410 2.629989 -0.904919 16 6 0 1.417746 2.199589 -0.957247 17 6 0 1.404206 0.799587 -0.789412 18 6 0 2.819456 0.366643 -0.633694 19 8 0 3.656472 1.499158 -0.695458 20 1 0 0.682280 2.786688 -1.512298 21 1 0 0.656609 0.112056 -1.191982 22 8 0 3.378801 -0.706446 -0.474610 23 8 0 3.421527 3.699390 -1.002734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394314 0.000000 3 C 2.494241 1.489731 0.000000 4 C 2.889060 2.518927 1.522016 0.000000 5 C 2.393980 2.711094 2.519169 1.489715 0.000000 6 C 1.396830 2.393954 2.889213 2.494191 1.394337 7 H 3.395196 2.154072 1.124001 2.179804 3.294581 8 H 2.172236 1.102238 2.206088 3.506760 3.801562 9 H 1.099486 2.172921 3.471429 3.983637 3.394786 10 H 3.837621 3.294182 2.179636 1.123924 2.154128 11 H 3.465810 3.258523 2.170528 1.126165 2.117777 12 H 3.396932 3.801702 3.506990 2.205998 1.102252 13 H 2.171172 3.394772 3.983789 3.471415 2.172916 14 H 2.975443 2.118196 1.126138 2.170294 3.258460 15 C 3.782056 2.829379 2.945372 3.484067 3.765311 16 C 2.635257 2.170711 2.833968 3.189763 2.921011 17 C 2.985298 2.921483 3.190657 2.833928 2.170163 18 C 4.181462 3.766459 3.485658 2.945167 2.828027 19 O 4.537138 3.708070 3.346775 3.345574 3.706523 20 H 2.643493 2.422963 3.514505 4.055916 3.629680 21 H 3.278494 3.629864 4.056933 3.515281 2.423447 22 O 5.163840 4.836117 4.338152 3.472472 3.368524 23 O 4.524848 3.370010 3.472286 4.336290 4.835006 6 7 8 9 10 6 C 0.000000 7 H 3.837853 0.000000 8 H 3.396853 2.488543 0.000000 9 H 2.171149 4.313135 2.516183 0.000000 10 H 3.395156 2.291623 4.168985 4.934818 0.000000 11 H 2.975234 2.902794 4.215091 4.493557 1.800467 12 H 2.172221 4.169593 4.882701 4.310850 2.488871 13 H 1.099488 4.935056 4.310775 2.509301 4.313157 14 H 3.465845 1.800570 2.593193 3.810196 2.902381 15 C 4.181380 2.416001 2.953552 4.492627 3.324450 16 C 2.985432 2.888730 2.560139 3.267141 3.401740 17 C 2.634563 3.403134 3.665980 3.769408 2.888876 18 C 3.781013 3.327172 4.455843 5.088928 2.415949 19 O 4.536477 2.758816 4.104006 5.410319 2.756629 20 H 3.278880 3.659023 2.502917 2.896812 4.422661 21 H 2.643062 4.424102 4.406741 3.891710 3.660261 22 O 4.523413 4.175545 5.596710 6.109607 2.693471 23 O 5.164045 2.692463 3.107388 5.119160 4.172228 11 12 13 14 15 11 H 0.000000 12 H 2.592076 0.000000 13 H 3.809947 2.516089 0.000000 14 H 2.261780 4.214702 4.493575 0.000000 15 C 4.570966 4.454779 5.088824 3.968205 0.000000 16 C 4.277760 3.665986 3.769597 3.887716 1.488221 17 C 3.887360 2.560167 3.266099 4.278470 2.330079 18 C 3.967501 2.952029 4.490989 4.572318 2.279646 19 O 4.388089 4.102197 5.409303 4.389420 1.409604 20 H 5.077837 4.407268 3.892475 4.437765 2.248401 21 H 4.438133 2.504417 2.895826 5.078604 3.346005 22 O 4.298060 3.105289 5.116844 5.340502 3.406722 23 O 5.338986 5.595559 6.109914 4.298692 1.220541 16 17 18 19 20 16 C 0.000000 17 C 1.410091 0.000000 18 C 2.330058 1.488161 0.000000 19 O 2.360304 2.360282 1.409610 0.000000 20 H 1.092556 2.234349 3.346056 3.342273 0.000000 21 H 2.234328 1.092548 2.248201 3.342120 2.693867 22 O 3.538886 2.503250 1.220530 2.233957 4.533212 23 O 2.503320 3.538919 3.406741 2.233974 2.931920 21 22 23 21 H 0.000000 22 O 2.931706 0.000000 23 O 4.533161 4.437582 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 -2.306958 0.697032 -0.664023 2 6 0 -1.371649 1.355338 0.133438 3 6 0 -0.966712 0.762008 1.438537 4 6 0 -0.965420 -0.760007 1.439303 5 6 0 -1.369610 -1.355755 0.135092 6 6 0 -2.305899 -0.699797 -0.663191 7 1 0 0.043860 1.147915 1.743822 8 1 0 -1.213098 2.441102 0.029013 9 1 0 -2.915687 1.252355 -1.391989 10 1 0 0.045760 -1.143707 1.745071 11 1 0 -1.691973 -1.130272 2.216010 12 1 0 -1.210214 -2.441597 0.032619 13 1 0 -2.913752 -1.256944 -1.390499 14 1 0 -1.693896 1.131507 2.214978 15 6 0 1.424892 1.139988 -0.238537 16 6 0 0.291986 0.704861 -1.099925 17 6 0 0.292249 -0.705230 -1.099676 18 6 0 1.425323 -1.139657 -0.238260 19 8 0 2.077121 0.000355 0.274119 20 1 0 -0.066784 1.346553 -1.908130 21 1 0 -0.065941 -1.347314 -1.907816 22 8 0 1.886353 -2.218486 0.098301 23 8 0 1.885590 2.219095 0.097627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200647 0.8808864 0.6754268 ********************************************************************** 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 -- -1.55559 -1.45670 -1.44458 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18113 -0.97166 -0.89238 -0.86946 Alpha occ. eigenvalues -- -0.83229 -0.81030 -0.67969 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59050 -0.58331 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54276 -0.52984 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46966 -0.45536 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09313 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16387 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080725 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080835 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148902 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859930 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892546 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861859 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859932 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897058 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677267 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205343 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205042 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677290 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264532 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829354 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829384 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263240 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263251 Mulliken charges: 1 1 C -0.149052 2 C -0.080725 3 C -0.151453 4 C -0.151508 5 C -0.080835 6 C -0.148902 7 H 0.107460 8 H 0.138114 9 H 0.140070 10 H 0.107454 11 H 0.102929 12 H 0.138141 13 H 0.140068 14 H 0.102942 15 C 0.322733 16 C -0.205343 17 C -0.205042 18 C 0.322710 19 O -0.264532 20 H 0.170646 21 H 0.170616 22 O -0.263240 23 O -0.263251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008983 2 C 0.057389 3 C 0.058949 4 C 0.058876 5 C 0.057306 6 C -0.008834 15 C 0.322733 16 C -0.034697 17 C -0.034426 18 C 0.322710 19 O -0.264532 22 O -0.263240 23 O -0.263251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2713 Y= -0.0019 Z= -1.7789 Tot= 5.5634 N-N= 4.705640345306D+02 E-N=-8.432786084324D+02 KE=-4.715073631526D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RAM1|ZDO|C10H10O3|HJW13|16-Nov-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.5216857544,2.4230743591,0.81 28486474|C,0.7037358941,3.0834818133,0.8923226752|C,1.7496255933,2.587 8994632,1.830305038|C,1.736126409,1.076747653,2.0113306068|C,0.6796295 575,0.3917862224,1.2151570232|C,-0.5341102592,1.0362365508,0.979160597 |H,2.7667231778,2.925916407,1.4917259738|H,0.7902578644,4.1400299375,0 .5904149987|H,-1.4236075895,2.9502799213,0.4701238312|H,2.7464123933,0 .6506634406,1.7643901315|H,1.5478180681,0.8355618463,3.0951282536|H,0. 7465227393,-0.707618596,1.1727912498|H,-1.4459022004,0.4589259797,0.76 88692397|H,1.5679336027,3.081208175,2.826207741|C,2.8414096781,2.62998 93743,-0.9049191883|C,1.4177457266,2.1995885469,-0.9572469333|C,1.4042 055381,0.799587185,-0.7894119735|C,2.819456095,0.3666425068,-0.6336938 686|O,3.6564724682,1.4991575457,-0.695457798|H,0.6822795166,2.78668846 1,-1.5122983304|H,0.6566086247,0.1120564621,-1.1919816407|O,3.37880060 93,-0.7064462671,-0.4746104761|O,3.4215269573,3.6993899923,-1.00273362 79||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504197|RMSD=7.679e-009|R MSF=2.595e-005|Dipole=-2.1195442,0.084936,0.5395979|PG=C01 [X(C10H10O3 )]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:38:59 2015. 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5216857544,2.4230743591,0.8128486474 C,0,0.7037358941,3.0834818133,0.8923226752 C,0,1.7496255933,2.5878994632,1.830305038 C,0,1.736126409,1.076747653,2.0113306068 C,0,0.6796295575,0.3917862224,1.2151570232 C,0,-0.5341102592,1.0362365508,0.979160597 H,0,2.7667231778,2.925916407,1.4917259738 H,0,0.7902578644,4.1400299375,0.5904149987 H,0,-1.4236075895,2.9502799213,0.4701238312 H,0,2.7464123933,0.6506634406,1.7643901315 H,0,1.5478180681,0.8355618463,3.0951282536 H,0,0.7465227393,-0.707618596,1.1727912498 H,0,-1.4459022004,0.4589259797,0.7688692397 H,0,1.5679336027,3.081208175,2.826207741 C,0,2.8414096781,2.6299893743,-0.9049191883 C,0,1.4177457266,2.1995885469,-0.9572469333 C,0,1.4042055381,0.799587185,-0.7894119735 C,0,2.819456095,0.3666425068,-0.6336938686 O,0,3.6564724682,1.4991575457,-0.695457798 H,0,0.6822795166,2.786688461,-1.5122983304 H,0,0.6566086247,0.1120564621,-1.1919816407 O,0,3.3788006093,-0.7064462671,-0.4746104761 O,0,3.4215269573,3.6993899923,-1.0027336279 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4897 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.522 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.124 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4897 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1239 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(7,15) 2.416 calculate D2E/DX2 analytically ! ! R16 R(10,18) 2.4159 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0925 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1178 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.7706 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.3904 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6927 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4899 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.8633 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 113.5126 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 110.2178 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 107.3267 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.0252 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.1664 calculate D2E/DX2 analytically ! ! A12 A(7,3,14) 106.2991 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5304 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.0167 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.1828 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.2278 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 107.2945 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.2937 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.6884 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 115.8558 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.4854 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 118.1184 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.3924 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.7681 calculate D2E/DX2 analytically ! ! A25 A(3,7,15) 106.8551 calculate D2E/DX2 analytically ! ! A26 A(7,15,16) 92.3344 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 88.2082 calculate D2E/DX2 analytically ! ! A28 A(7,15,23) 89.2478 calculate D2E/DX2 analytically ! ! A29 A(16,15,19) 109.0476 calculate D2E/DX2 analytically ! ! A30 A(16,15,23) 134.8499 calculate D2E/DX2 analytically ! ! A31 A(19,15,23) 116.1023 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 106.9859 calculate D2E/DX2 analytically ! ! A33 A(15,16,20) 120.4253 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 125.9814 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 106.9877 calculate D2E/DX2 analytically ! ! A36 A(16,17,21) 125.98 calculate D2E/DX2 analytically ! ! A37 A(18,17,21) 120.4126 calculate D2E/DX2 analytically ! ! A38 A(10,18,17) 92.3446 calculate D2E/DX2 analytically ! ! A39 A(10,18,19) 88.1085 calculate D2E/DX2 analytically ! ! A40 A(10,18,22) 89.3032 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 109.0491 calculate D2E/DX2 analytically ! ! A42 A(17,18,22) 134.8495 calculate D2E/DX2 analytically ! ! A43 A(19,18,22) 116.1012 calculate D2E/DX2 analytically ! ! A44 A(15,19,18) 107.9208 calculate D2E/DX2 analytically ! ! A45 L(4,10,18,7,-1) 159.8892 calculate D2E/DX2 analytically ! ! A46 L(4,10,18,7,-2) 251.997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.3629 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.93 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 155.3292 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -1.3778 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0019 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -170.3445 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) 170.348 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,13) 0.0017 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 32.8889 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 156.8196 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -87.8277 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -169.3631 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,7) -45.4324 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 69.9203 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0141 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 124.0409 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -119.6705 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -124.0494 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) 0.0056 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,11) 116.2943 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 119.6602 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -116.2848 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) 0.0038 calculate D2E/DX2 analytically ! ! D24 D(2,3,7,15) -42.4799 calculate D2E/DX2 analytically ! ! D25 D(4,3,7,15) 83.4454 calculate D2E/DX2 analytically ! ! D26 D(14,3,7,15) -158.4786 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -32.8625 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) 169.4341 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -156.8027 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,12) 45.4939 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 87.8635 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -69.8399 calculate D2E/DX2 analytically ! ! D33 D(3,4,18,17) -74.4881 calculate D2E/DX2 analytically ! ! D34 D(3,4,18,19) 34.4057 calculate D2E/DX2 analytically ! ! D35 D(3,4,18,22) 152.7355 calculate D2E/DX2 analytically ! ! D36 D(5,4,18,17) 37.9027 calculate D2E/DX2 analytically ! ! D37 D(5,4,18,19) 146.7965 calculate D2E/DX2 analytically ! ! D38 D(5,4,18,22) -94.8737 calculate D2E/DX2 analytically ! ! D39 D(11,4,18,17) 129.006 calculate D2E/DX2 analytically ! ! D40 D(11,4,18,19) -122.1002 calculate D2E/DX2 analytically ! ! D41 D(11,4,18,22) -3.7704 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) 34.3469 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,13) -155.3446 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,1) -168.9934 calculate D2E/DX2 analytically ! ! D45 D(12,5,6,13) 1.3151 calculate D2E/DX2 analytically ! ! D46 D(3,7,15,16) 4.0771 calculate D2E/DX2 analytically ! ! D47 D(3,7,15,19) -104.9194 calculate D2E/DX2 analytically ! ! D48 D(3,7,15,23) 138.936 calculate D2E/DX2 analytically ! ! D49 D(7,15,16,17) -89.481 calculate D2E/DX2 analytically ! ! D50 D(7,15,16,20) 117.4156 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,17) -0.5715 calculate D2E/DX2 analytically ! ! D52 D(19,15,16,20) -153.675 calculate D2E/DX2 analytically ! ! D53 D(23,15,16,17) 179.2573 calculate D2E/DX2 analytically ! ! D54 D(23,15,16,20) 26.1538 calculate D2E/DX2 analytically ! ! D55 D(7,15,19,18) 92.785 calculate D2E/DX2 analytically ! ! D56 D(16,15,19,18) 0.9334 calculate D2E/DX2 analytically ! ! D57 D(23,15,19,18) -178.9314 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) -0.0042 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,21) -151.1559 calculate D2E/DX2 analytically ! ! D60 D(20,16,17,18) 151.1761 calculate D2E/DX2 analytically ! ! D61 D(20,16,17,21) 0.0244 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,10) 89.3861 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,19) 0.5785 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,22) -179.2637 calculate D2E/DX2 analytically ! ! D65 D(21,17,18,10) -117.5334 calculate D2E/DX2 analytically ! ! D66 D(21,17,18,19) 153.659 calculate D2E/DX2 analytically ! ! D67 D(21,17,18,22) -26.1833 calculate D2E/DX2 analytically ! ! D68 D(10,18,19,15) -92.7641 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,15) -0.9361 calculate D2E/DX2 analytically ! ! D70 D(22,18,19,15) 178.9394 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521686 2.423074 0.812849 2 6 0 0.703736 3.083482 0.892323 3 6 0 1.749626 2.587899 1.830305 4 6 0 1.736126 1.076748 2.011331 5 6 0 0.679630 0.391786 1.215157 6 6 0 -0.534110 1.036237 0.979161 7 1 0 2.766723 2.925916 1.491726 8 1 0 0.790258 4.140030 0.590415 9 1 0 -1.423608 2.950280 0.470124 10 1 0 2.746412 0.650663 1.764390 11 1 0 1.547818 0.835562 3.095128 12 1 0 0.746523 -0.707619 1.172791 13 1 0 -1.445902 0.458926 0.768869 14 1 0 1.567934 3.081208 2.826208 15 6 0 2.841410 2.629989 -0.904919 16 6 0 1.417746 2.199589 -0.957247 17 6 0 1.404206 0.799587 -0.789412 18 6 0 2.819456 0.366643 -0.633694 19 8 0 3.656472 1.499158 -0.695458 20 1 0 0.682280 2.786688 -1.512298 21 1 0 0.656609 0.112056 -1.191982 22 8 0 3.378801 -0.706446 -0.474610 23 8 0 3.421527 3.699390 -1.002734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394314 0.000000 3 C 2.494241 1.489731 0.000000 4 C 2.889060 2.518927 1.522016 0.000000 5 C 2.393980 2.711094 2.519169 1.489715 0.000000 6 C 1.396830 2.393954 2.889213 2.494191 1.394337 7 H 3.395196 2.154072 1.124001 2.179804 3.294581 8 H 2.172236 1.102238 2.206088 3.506760 3.801562 9 H 1.099486 2.172921 3.471429 3.983637 3.394786 10 H 3.837621 3.294182 2.179636 1.123924 2.154128 11 H 3.465810 3.258523 2.170528 1.126165 2.117777 12 H 3.396932 3.801702 3.506990 2.205998 1.102252 13 H 2.171172 3.394772 3.983789 3.471415 2.172916 14 H 2.975443 2.118196 1.126138 2.170294 3.258460 15 C 3.782056 2.829379 2.945372 3.484067 3.765311 16 C 2.635257 2.170711 2.833968 3.189763 2.921011 17 C 2.985298 2.921483 3.190657 2.833928 2.170163 18 C 4.181462 3.766459 3.485658 2.945167 2.828027 19 O 4.537138 3.708070 3.346775 3.345574 3.706523 20 H 2.643493 2.422963 3.514505 4.055916 3.629680 21 H 3.278494 3.629864 4.056933 3.515281 2.423447 22 O 5.163840 4.836117 4.338152 3.472472 3.368524 23 O 4.524848 3.370010 3.472286 4.336290 4.835006 6 7 8 9 10 6 C 0.000000 7 H 3.837853 0.000000 8 H 3.396853 2.488543 0.000000 9 H 2.171149 4.313135 2.516183 0.000000 10 H 3.395156 2.291623 4.168985 4.934818 0.000000 11 H 2.975234 2.902794 4.215091 4.493557 1.800467 12 H 2.172221 4.169593 4.882701 4.310850 2.488871 13 H 1.099488 4.935056 4.310775 2.509301 4.313157 14 H 3.465845 1.800570 2.593193 3.810196 2.902381 15 C 4.181380 2.416001 2.953552 4.492627 3.324450 16 C 2.985432 2.888730 2.560139 3.267141 3.401740 17 C 2.634563 3.403134 3.665980 3.769408 2.888876 18 C 3.781013 3.327172 4.455843 5.088928 2.415949 19 O 4.536477 2.758816 4.104006 5.410319 2.756629 20 H 3.278880 3.659023 2.502917 2.896812 4.422661 21 H 2.643062 4.424102 4.406741 3.891710 3.660261 22 O 4.523413 4.175545 5.596710 6.109607 2.693471 23 O 5.164045 2.692463 3.107388 5.119160 4.172228 11 12 13 14 15 11 H 0.000000 12 H 2.592076 0.000000 13 H 3.809947 2.516089 0.000000 14 H 2.261780 4.214702 4.493575 0.000000 15 C 4.570966 4.454779 5.088824 3.968205 0.000000 16 C 4.277760 3.665986 3.769597 3.887716 1.488221 17 C 3.887360 2.560167 3.266099 4.278470 2.330079 18 C 3.967501 2.952029 4.490989 4.572318 2.279646 19 O 4.388089 4.102197 5.409303 4.389420 1.409604 20 H 5.077837 4.407268 3.892475 4.437765 2.248401 21 H 4.438133 2.504417 2.895826 5.078604 3.346005 22 O 4.298060 3.105289 5.116844 5.340502 3.406722 23 O 5.338986 5.595559 6.109914 4.298692 1.220541 16 17 18 19 20 16 C 0.000000 17 C 1.410091 0.000000 18 C 2.330058 1.488161 0.000000 19 O 2.360304 2.360282 1.409610 0.000000 20 H 1.092556 2.234349 3.346056 3.342273 0.000000 21 H 2.234328 1.092548 2.248201 3.342120 2.693867 22 O 3.538886 2.503250 1.220530 2.233957 4.533212 23 O 2.503320 3.538919 3.406741 2.233974 2.931920 21 22 23 21 H 0.000000 22 O 2.931706 0.000000 23 O 4.533161 4.437582 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 -2.306958 0.697032 -0.664023 2 6 0 -1.371649 1.355338 0.133438 3 6 0 -0.966712 0.762008 1.438537 4 6 0 -0.965420 -0.760007 1.439303 5 6 0 -1.369610 -1.355755 0.135092 6 6 0 -2.305899 -0.699797 -0.663191 7 1 0 0.043860 1.147915 1.743822 8 1 0 -1.213098 2.441102 0.029013 9 1 0 -2.915687 1.252355 -1.391989 10 1 0 0.045760 -1.143707 1.745071 11 1 0 -1.691973 -1.130272 2.216010 12 1 0 -1.210214 -2.441597 0.032619 13 1 0 -2.913752 -1.256944 -1.390499 14 1 0 -1.693896 1.131507 2.214978 15 6 0 1.424892 1.139988 -0.238537 16 6 0 0.291986 0.704861 -1.099925 17 6 0 0.292249 -0.705230 -1.099676 18 6 0 1.425323 -1.139657 -0.238260 19 8 0 2.077121 0.000355 0.274119 20 1 0 -0.066784 1.346553 -1.908130 21 1 0 -0.065941 -1.347314 -1.907816 22 8 0 1.886353 -2.218486 0.098301 23 8 0 1.885590 2.219095 0.097627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200647 0.8808864 0.6754268 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 470.5640345306 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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\TS_da2.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) = -0.504196810904E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-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=1.36D-05 Max=1.45D-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= 9 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.45D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.43D-09 Max=8.98D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55559 -1.45670 -1.44458 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18113 -0.97166 -0.89238 -0.86946 Alpha occ. eigenvalues -- -0.83229 -0.81030 -0.67969 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59050 -0.58331 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54276 -0.52984 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46966 -0.45536 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09313 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16387 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080725 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080835 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148902 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859930 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892546 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861859 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859932 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897058 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677267 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205343 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205042 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677290 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264532 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829354 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829384 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263240 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263251 Mulliken charges: 1 1 C -0.149052 2 C -0.080725 3 C -0.151453 4 C -0.151508 5 C -0.080835 6 C -0.148902 7 H 0.107460 8 H 0.138114 9 H 0.140070 10 H 0.107454 11 H 0.102929 12 H 0.138141 13 H 0.140068 14 H 0.102942 15 C 0.322733 16 C -0.205343 17 C -0.205042 18 C 0.322710 19 O -0.264532 20 H 0.170646 21 H 0.170616 22 O -0.263240 23 O -0.263251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008983 2 C 0.057389 3 C 0.058949 4 C 0.058876 5 C 0.057306 6 C -0.008834 15 C 0.322733 16 C -0.034697 17 C -0.034426 18 C 0.322710 19 O -0.264532 22 O -0.263240 23 O -0.263251 APT charges: 1 1 C -0.157392 2 C -0.119235 3 C -0.063138 4 C -0.063211 5 C -0.119940 6 C -0.156837 7 H 0.057081 8 H 0.098358 9 H 0.140653 10 H 0.057083 11 H 0.058181 12 H 0.098460 13 H 0.140634 14 H 0.058201 15 C 1.155205 16 C -0.136475 17 C -0.135558 18 C 1.154901 19 O -0.819596 20 H 0.094493 21 H 0.094426 22 O -0.718116 23 O -0.718195 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016739 2 C -0.020877 3 C 0.052144 4 C 0.052052 5 C -0.021481 6 C -0.016203 15 C 1.155205 16 C -0.041982 17 C -0.041132 18 C 1.154901 19 O -0.819596 22 O -0.718116 23 O -0.718195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2713 Y= -0.0019 Z= -1.7789 Tot= 5.5634 N-N= 4.705640345306D+02 E-N=-8.432786084385D+02 KE=-4.715073631511D+01 Exact polarizability: 112.793 0.004 122.741 7.079 -0.010 70.257 Approx polarizability: 87.598 0.004 117.874 8.119 -0.015 51.671 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 --- -811.9913 -4.2910 -2.9861 -2.2886 -0.0046 0.2032 Low frequencies --- 0.3410 60.6552 123.8173 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3391694 16.5535150 8.9852353 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 -- -811.9913 60.6547 123.8173 Red. masses -- 7.0423 4.4871 7.1666 Frc consts -- 2.7357 0.0097 0.0647 IR Inten -- 96.9796 0.5530 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 3 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 4 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 7 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 13 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 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 -- 139.2009 167.4617 218.9705 Red. masses -- 8.3667 14.4021 4.4263 Frc consts -- 0.0955 0.2380 0.1250 IR Inten -- 4.1480 0.3666 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.06 7 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 10 1 0.24 -0.01 -0.05 0.10 0.00 0.01 -0.22 -0.20 0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 12 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 13 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 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 -- 234.7367 257.7142 359.4339 Red. masses -- 3.8319 1.9121 3.0035 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3494 0.1326 2.8155 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 7 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 8 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 9 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 10 1 -0.15 0.01 0.26 -0.27 -0.11 0.29 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 12 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 13 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 14 1 -0.23 0.01 0.05 0.40 0.21 0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 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 -- 390.6222 446.6613 500.8057 Red. masses -- 11.0274 7.0447 2.1241 Frc consts -- 0.9914 0.8281 0.3139 IR Inten -- 19.5829 0.0295 0.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 4 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 5 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 6 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 7 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 8 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 9 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 10 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 11 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 12 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 13 1 -0.15 0.00 0.14 0.14 0.04 -0.18 0.42 0.06 -0.40 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 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 -- 554.9137 581.9158 601.5027 Red. masses -- 6.2298 5.5743 5.5631 Frc consts -- 1.1302 1.1121 1.1859 IR Inten -- 17.4498 0.4712 1.3423 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 2 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 3 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 4 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 5 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 6 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 7 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 8 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 9 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 10 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 11 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 12 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 13 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 14 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 15 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 -0.05 0.01 0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 20 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 21 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 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 -- 674.2276 698.1072 734.6071 Red. masses -- 6.7842 12.1754 6.0699 Frc consts -- 1.8170 3.4960 1.9299 IR Inten -- 9.2665 0.8750 4.8294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -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 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 6 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 7 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 9 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 12 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 13 1 0.06 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 14 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 6 -0.27 -0.03 0.32 0.05 -0.39 -0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 0.05 0.39 -0.05 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 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 -- 771.5663 802.3405 819.6648 Red. masses -- 5.8273 1.1454 1.2142 Frc consts -- 2.0439 0.4344 0.4806 IR Inten -- 7.5600 72.1157 0.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 3 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 4 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 6 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 7 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 9 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 11 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 12 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 13 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.05 14 1 -0.05 -0.02 -0.06 0.06 0.04 0.03 -0.32 -0.26 -0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 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 -- 877.5949 892.0041 971.1070 Red. masses -- 1.5089 1.1531 1.4854 Frc consts -- 0.6847 0.5406 0.8254 IR Inten -- 1.2892 13.6261 1.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 4 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 7 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 10 1 0.03 -0.03 -0.11 -0.03 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.14 -0.03 0.19 -0.06 0.08 -0.02 0.11 0.00 0.18 12 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 13 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 14 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 -0.07 -0.01 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 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 -- 976.7807 984.8699 996.8423 Red. masses -- 1.3218 1.4600 2.0544 Frc consts -- 0.7430 0.8344 1.2028 IR Inten -- 0.0557 2.7274 0.1063 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 4 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 7 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.01 -0.11 0.11 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.06 -0.03 0.00 -0.04 -0.08 -0.14 -0.13 12 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 13 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 14 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 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 -- 1059.1438 1063.9350 1068.9927 Red. masses -- 1.6384 2.0721 2.1169 Frc consts -- 1.0829 1.3819 1.4253 IR Inten -- 0.0559 1.9138 18.9851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 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 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 4 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 5 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 6 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 8 1 0.16 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 9 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 10 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 11 1 0.21 -0.05 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 12 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 13 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 14 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.04 0.02 15 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 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 -- 1095.9225 1099.6153 1101.8958 Red. masses -- 1.1720 5.1658 1.6986 Frc consts -- 0.8294 3.6802 1.2152 IR Inten -- 3.2226 2.8446 9.3496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 3 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 4 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 5 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 8 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 10 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 11 1 0.00 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 12 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 13 1 -0.01 0.00 0.01 0.02 0.03 -0.02 -0.15 0.36 -0.20 14 1 0.01 -0.11 0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 19 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 22 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 0.01 0.00 23 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.5878 1167.4895 1182.3800 Red. masses -- 1.1600 1.1564 1.2250 Frc consts -- 0.9205 0.9286 1.0090 IR Inten -- 1.3554 3.2315 0.6736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 4 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 5 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 6 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 7 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 8 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.06 -0.38 9 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 10 1 -0.09 -0.35 -0.29 -0.07 -0.41 -0.08 0.02 0.08 -0.01 11 1 0.09 0.38 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 12 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 13 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 14 1 0.09 -0.39 0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 21 1 -0.09 0.03 0.01 -0.03 0.00 0.01 0.08 -0.03 -0.02 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 -- 1198.7371 1203.1005 1208.3219 Red. masses -- 1.4719 1.5021 2.0387 Frc consts -- 1.2462 1.2810 1.7538 IR Inten -- 91.1650 0.8599 163.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 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 -0.01 0.00 0.04 0.03 -0.01 -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 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 8 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.02 -0.42 9 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 10 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 11 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 12 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 13 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.25 -0.09 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 0.05 -0.06 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.06 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 21 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 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 -- 1242.7426 1303.9771 1335.8838 Red. masses -- 1.1069 2.6356 1.3206 Frc consts -- 1.0072 2.6404 1.3886 IR Inten -- 3.1996 0.0546 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 5 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 6 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 7 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 8 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 9 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 10 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 11 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 12 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 13 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 14 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 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 -- 1391.5960 1401.4839 1409.5487 Red. masses -- 8.1458 1.1166 3.4977 Frc consts -- 9.2941 1.2921 4.0945 IR Inten -- 220.4352 5.3762 1.5517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 3 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 4 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 5 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 6 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 7 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.28 8 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 9 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 10 1 -0.06 -0.04 0.13 0.23 0.24 -0.40 0.05 0.27 0.27 11 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.08 0.18 0.19 12 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 13 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 14 1 0.10 0.08 0.05 0.35 0.25 0.19 0.08 -0.18 0.19 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 21 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 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 -- 1415.1318 1442.4199 1470.7995 Red. masses -- 1.1222 2.2895 6.0576 Frc consts -- 1.3241 2.8066 7.7207 IR Inten -- 3.2031 2.8811 95.6593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 3 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 4 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 6 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 7 1 -0.23 0.24 0.40 -0.01 -0.33 0.32 -0.02 0.11 -0.08 8 1 0.00 -0.01 -0.02 -0.05 -0.07 -0.03 0.13 0.01 -0.11 9 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 11 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 12 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 13 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 14 1 0.35 0.26 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 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 -- 1544.1117 1665.6777 1691.9387 Red. masses -- 4.5782 9.5874 8.3920 Frc consts -- 6.4313 15.6723 14.1541 IR Inten -- 1.9316 14.3443 17.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 6 0.17 0.01 0.22 -0.11 -0.13 -0.17 -0.26 -0.13 -0.31 3 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 4 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.17 0.26 -0.13 0.31 6 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 7 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 9 1 -0.26 -0.16 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 12 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 13 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.06 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 21 1 0.06 0.02 0.01 -0.09 -0.05 -0.18 0.01 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 -- 2098.6379 2176.0245 2980.9881 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1404 35.9075 5.6908 IR Inten -- 632.4533 202.3044 0.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.00 -0.06 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 11 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 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 -- 3003.6490 3072.1662 3073.4329 Red. masses -- 1.0939 1.0479 1.0516 Frc consts -- 5.8147 5.8273 5.8528 IR Inten -- 17.1165 11.6263 4.7826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 0.02 -0.02 -0.02 -0.04 0.01 0.03 0.03 4 6 -0.06 0.00 0.02 -0.01 0.02 -0.03 -0.02 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 0.16 0.13 0.55 0.20 0.15 -0.44 -0.16 -0.12 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 -0.16 0.13 0.45 -0.16 0.12 0.55 -0.19 0.15 11 1 0.34 0.19 -0.39 -0.26 -0.12 0.26 -0.33 -0.15 0.33 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.34 -0.19 -0.39 -0.33 0.15 0.33 0.27 -0.12 -0.27 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3165.2410 3166.4106 3186.6624 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6435 4.7492 32.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.10 0.66 -0.07 0.11 0.70 -0.07 -0.02 -0.11 0.01 9 1 0.06 -0.05 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.11 0.71 0.07 0.10 -0.65 -0.06 0.02 -0.11 -0.01 13 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 -0.39 -0.35 -0.46 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 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 -- 3196.8614 3224.6843 3230.7805 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6204 6.6855 IR Inten -- 59.2381 46.3383 82.7917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 9 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.24 -0.42 0.52 0.23 -0.41 0.52 21 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.51 0.24 0.42 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 1479.217612048.778592672.00110 X 1.00000 -0.00002 0.00255 Y 0.00002 1.00000 0.00002 Z -0.00255 -0.00002 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 0.04228 0.03242 Rotational constants (GHZ): 1.22006 0.88089 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486515.8 (Joules/Mol) 116.28007 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.27 178.15 200.28 240.94 315.05 (Kelvin) 337.73 370.79 517.14 562.02 642.65 720.55 798.40 837.25 865.43 970.06 1004.42 1056.93 1110.11 1154.39 1179.31 1262.66 1283.39 1397.20 1405.37 1417.01 1434.23 1523.87 1530.76 1538.04 1576.79 1582.10 1585.38 1669.82 1679.75 1701.18 1724.71 1730.99 1738.50 1788.03 1876.13 1922.04 2002.19 2016.42 2028.02 2036.06 2075.32 2116.15 2221.63 2396.54 2434.32 3019.47 3130.81 4288.97 4321.58 4420.16 4421.98 4554.07 4555.75 4584.89 4599.56 4639.60 4648.37 Zero-point correction= 0.185304 (Hartree/Particle) Thermal correction to Energy= 0.195305 Thermal correction to Enthalpy= 0.196250 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134884 Sum of electronic and thermal Energies= 0.144886 Sum of electronic and thermal Enthalpies= 0.145830 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.556 39.241 98.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.779 33.280 26.404 Vibration 1 0.597 1.973 4.436 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 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 0.165050D-68 -68.782386 -158.377296 Total V=0 0.282748D+17 16.451399 37.880747 Vib (Bot) 0.173488D-82 -82.760730 -190.563622 Vib (Bot) 1 0.340430D+01 0.532028 1.225039 Vib (Bot) 2 0.164900D+01 0.217219 0.500166 Vib (Bot) 3 0.146105D+01 0.164665 0.379156 Vib (Bot) 4 0.120441D+01 0.080773 0.185986 Vib (Bot) 5 0.903724D+00 -0.043964 -0.101231 Vib (Bot) 6 0.837307D+00 -0.077115 -0.177564 Vib (Bot) 7 0.754515D+00 -0.122332 -0.281680 Vib (Bot) 8 0.510135D+00 -0.292315 -0.673080 Vib (Bot) 9 0.459398D+00 -0.337811 -0.777838 Vib (Bot) 10 0.384970D+00 -0.414573 -0.954591 Vib (Bot) 11 0.327943D+00 -0.484202 -1.114916 Vib (Bot) 12 0.281470D+00 -0.550568 -1.267730 Vib (Bot) 13 0.261360D+00 -0.582760 -1.341856 Vib (Bot) 14 0.247861D+00 -0.605792 -1.394888 Vib (V=0) 0.297205D+03 2.473055 5.694421 Vib (V=0) 1 0.394082D+01 0.595587 1.371390 Vib (V=0) 2 0.222313D+01 0.346965 0.798917 Vib (V=0) 3 0.204424D+01 0.310531 0.715025 Vib (V=0) 4 0.180407D+01 0.256253 0.590044 Vib (V=0) 5 0.153282D+01 0.185491 0.427109 Vib (V=0) 6 0.147523D+01 0.168861 0.388817 Vib (V=0) 7 0.140515D+01 0.147722 0.340143 Vib (V=0) 8 0.121431D+01 0.084329 0.194175 Vib (V=0) 9 0.117900D+01 0.071515 0.164670 Vib (V=0) 10 0.113103D+01 0.053475 0.123131 Vib (V=0) 11 0.109795D+01 0.040583 0.093446 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106419D+01 0.027019 0.062213 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008028 13.833996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023755 -0.000034898 -0.000008664 2 6 -0.000037465 0.000009486 0.000028759 3 6 0.000006130 0.000011926 -0.000044282 4 6 0.000010467 -0.000051636 0.000023373 5 6 -0.000080120 0.000002966 0.000013999 6 6 -0.000038420 0.000036577 0.000007009 7 1 0.000038955 0.000002850 0.000040269 8 1 -0.000009972 0.000009309 0.000018915 9 1 0.000000471 -0.000000140 -0.000006300 10 1 0.000077631 -0.000023881 0.000017727 11 1 0.000019995 0.000045739 0.000014330 12 1 0.000003012 0.000000524 -0.000014042 13 1 -0.000002349 0.000003231 0.000001501 14 1 -0.000000789 -0.000000805 0.000001605 15 6 -0.000057181 0.000019108 -0.000009038 16 6 0.000017014 -0.000026285 -0.000013164 17 6 0.000015166 0.000040712 -0.000042324 18 6 0.000008675 -0.000007826 0.000010736 19 8 0.000052548 -0.000000741 -0.000006000 20 1 0.000014345 0.000007065 -0.000027567 21 1 -0.000015491 -0.000016986 -0.000008841 22 8 0.000007925 -0.000007933 -0.000003357 23 8 -0.000006790 -0.000018360 0.000005355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080120 RMS 0.000025950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099614 RMS 0.000027991 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 --- -0.29815 0.00150 0.00458 0.00735 0.00799 Eigenvalues --- 0.00943 0.01330 0.01415 0.01509 0.01592 Eigenvalues --- 0.02061 0.02288 0.02528 0.02729 0.02853 Eigenvalues --- 0.03122 0.03588 0.03794 0.04080 0.04488 Eigenvalues --- 0.05233 0.05722 0.06412 0.07457 0.07858 Eigenvalues --- 0.08104 0.08619 0.09782 0.09950 0.10949 Eigenvalues --- 0.11220 0.11306 0.11429 0.12720 0.15227 Eigenvalues --- 0.15565 0.18419 0.19739 0.21208 0.23818 Eigenvalues --- 0.29012 0.31018 0.31849 0.32240 0.32658 Eigenvalues --- 0.34519 0.35166 0.35333 0.36114 0.36630 Eigenvalues --- 0.37012 0.37581 0.38359 0.40219 0.42020 Eigenvalues --- 0.45720 0.48594 0.57337 0.62674 0.69244 Eigenvalues --- 0.89195 1.17113 1.18242 Eigenvectors required to have negative eigenvalues: R20 A46 R12 R1 R2 1 0.27746 0.26928 0.24397 0.24325 -0.24228 A25 R15 A26 A17 R16 1 -0.22822 -0.18536 -0.18468 0.16855 -0.16761 Angle between quadratic step and forces= 78.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057441 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63487 0.00002 0.00000 0.00012 0.00012 2.63499 R2 2.63963 -0.00003 0.00000 -0.00013 -0.00013 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81518 0.00003 0.00000 0.00006 0.00006 2.81524 R5 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R6 2.87619 0.00001 0.00000 0.00012 0.00012 2.87631 R7 2.12405 0.00003 0.00000 0.00003 0.00003 2.12409 R8 2.12809 0.00000 0.00000 0.00005 0.00005 2.12815 R9 2.81515 0.00008 0.00000 0.00009 0.00009 2.81525 R10 2.12391 0.00008 0.00000 0.00018 0.00018 2.12409 R11 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.63491 0.00004 0.00000 0.00007 0.00007 2.63499 R13 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R14 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R15 4.56558 0.00006 0.00000 0.00046 0.00046 4.56604 R16 4.56548 0.00005 0.00000 0.00055 0.00055 4.56603 R17 2.81233 -0.00003 0.00000 -0.00006 -0.00006 2.81227 R18 2.66376 0.00002 0.00000 0.00006 0.00006 2.66382 R19 2.30649 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R20 2.66469 0.00000 0.00000 0.00004 0.00004 2.66472 R21 2.06463 0.00001 0.00000 0.00004 0.00004 2.06467 R22 2.81222 0.00001 0.00000 0.00006 0.00006 2.81227 R23 2.06462 0.00002 0.00000 0.00006 0.00006 2.06467 R24 2.66378 0.00002 0.00000 0.00004 0.00004 2.66382 R25 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06154 0.00000 0.00000 -0.00003 -0.00003 2.06152 A2 2.10785 0.00000 0.00000 -0.00005 -0.00005 2.10780 A3 2.10121 0.00000 0.00000 0.00008 0.00008 2.10129 A4 2.08903 0.00002 0.00000 0.00004 0.00004 2.08907 A5 2.10294 -0.00001 0.00000 -0.00013 -0.00013 2.10281 A6 2.02220 -0.00001 0.00000 -0.00011 -0.00011 2.02209 A7 1.98117 0.00000 0.00000 0.00008 0.00008 1.98125 A8 1.92366 0.00005 0.00000 0.00049 0.00049 1.92416 A9 1.87320 -0.00003 0.00000 -0.00021 -0.00021 1.87300 A10 1.92030 -0.00002 0.00000 0.00001 0.00001 1.92031 A11 1.90531 0.00001 0.00000 -0.00017 -0.00017 1.90514 A12 1.85527 -0.00001 0.00000 -0.00024 -0.00024 1.85503 A13 1.98148 -0.00003 0.00000 -0.00023 -0.00023 1.98125 A14 1.92015 0.00000 0.00000 0.00015 0.00015 1.92031 A15 1.90560 0.00003 0.00000 -0.00046 -0.00046 1.90514 A16 1.92384 0.00004 0.00000 0.00032 0.00032 1.92416 A17 1.87264 -0.00007 0.00000 0.00035 0.00035 1.87299 A18 1.85518 0.00002 0.00000 -0.00014 -0.00014 1.85503 A19 2.08896 0.00001 0.00000 0.00011 0.00011 2.08907 A20 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A21 2.10287 -0.00001 0.00000 -0.00005 -0.00005 2.10281 A22 2.06155 0.00000 0.00000 -0.00004 -0.00004 2.06152 A23 2.10124 0.00000 0.00000 0.00004 0.00004 2.10129 A24 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A25 1.86497 0.00009 0.00000 -0.00060 -0.00060 1.86438 A26 1.61154 0.00007 0.00000 0.00024 0.00024 1.61178 A27 1.53952 -0.00002 0.00000 -0.00079 -0.00079 1.53873 A28 1.55767 -0.00003 0.00000 0.00032 0.00032 1.55798 A29 1.90324 0.00000 0.00000 0.00006 0.00006 1.90330 A30 2.35357 0.00001 0.00000 0.00000 0.00000 2.35357 A31 2.02637 -0.00001 0.00000 -0.00005 -0.00005 2.02631 A32 1.86726 0.00001 0.00000 0.00001 0.00001 1.86726 A33 2.10182 -0.00002 0.00000 -0.00026 -0.00026 2.10155 A34 2.19879 0.00001 0.00000 -0.00001 -0.00001 2.19878 A35 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A36 2.19876 0.00001 0.00000 0.00001 0.00001 2.19878 A37 2.10160 -0.00001 0.00000 -0.00004 -0.00004 2.10155 A38 1.61172 0.00007 0.00000 0.00006 0.00006 1.61178 A39 1.53778 -0.00003 0.00000 0.00093 0.00093 1.53871 A40 1.55864 -0.00002 0.00000 -0.00064 -0.00064 1.55800 A41 1.90327 -0.00001 0.00000 0.00003 0.00003 1.90330 A42 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A43 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02631 A44 1.88357 -0.00001 0.00000 -0.00006 -0.00006 1.88351 A45 2.79059 0.00000 0.00000 -0.00104 -0.00104 2.78956 A46 4.39818 -0.00010 0.00000 0.00015 0.00015 4.39832 D1 -0.59975 0.00000 0.00000 0.00007 0.00007 -0.59968 D2 2.94839 0.00001 0.00000 0.00066 0.00066 2.94904 D3 2.71101 0.00000 0.00000 0.00004 0.00004 2.71104 D4 -0.02405 0.00001 0.00000 0.00063 0.00063 -0.02342 D5 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 D6 -2.97307 0.00000 0.00000 -0.00005 -0.00005 -2.97312 D7 2.97313 0.00000 0.00000 -0.00002 -0.00002 2.97312 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 0.57402 0.00000 0.00000 -0.00017 -0.00017 0.57385 D10 2.73702 0.00001 0.00000 0.00028 0.00028 2.73730 D11 -1.53288 0.00001 0.00000 0.00014 0.00014 -1.53274 D12 -2.95594 -0.00001 0.00000 -0.00074 -0.00074 -2.95668 D13 -0.79295 0.00000 0.00000 -0.00029 -0.00029 -0.79324 D14 1.22034 0.00000 0.00000 -0.00043 -0.00043 1.21991 D15 -0.00025 0.00000 0.00000 0.00024 0.00024 -0.00001 D16 2.16492 0.00003 0.00000 0.00061 0.00061 2.16553 D17 -2.08864 0.00008 0.00000 0.00026 0.00026 -2.08838 D18 -2.16507 -0.00005 0.00000 -0.00047 -0.00047 -2.16554 D19 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D20 2.02972 0.00003 0.00000 -0.00045 -0.00045 2.02926 D21 2.08846 -0.00004 0.00000 -0.00009 -0.00009 2.08838 D22 -2.02955 0.00000 0.00000 0.00028 0.00028 -2.02927 D23 0.00007 0.00004 0.00000 -0.00007 -0.00007 0.00000 D24 -0.74141 -0.00005 0.00000 0.00068 0.00068 -0.74074 D25 1.45640 -0.00003 0.00000 0.00114 0.00114 1.45754 D26 -2.76597 -0.00003 0.00000 0.00080 0.00080 -2.76517 D27 -0.57356 0.00001 0.00000 -0.00029 -0.00029 -0.57385 D28 2.95718 0.00001 0.00000 -0.00049 -0.00049 2.95669 D29 -2.73672 -0.00001 0.00000 -0.00057 -0.00057 -2.73729 D30 0.79402 -0.00001 0.00000 -0.00077 -0.00077 0.79324 D31 1.53351 -0.00001 0.00000 -0.00076 -0.00076 1.53275 D32 -1.21894 -0.00002 0.00000 -0.00096 -0.00096 -1.21990 D33 -1.30006 0.00001 0.00000 -0.00056 -0.00056 -1.30063 D34 0.60049 0.00001 0.00000 -0.00070 -0.00070 0.59979 D35 2.66574 -0.00001 0.00000 -0.00062 -0.00062 2.66512 D36 0.66153 -0.00002 0.00000 -0.00058 -0.00058 0.66095 D37 2.56208 -0.00002 0.00000 -0.00072 -0.00072 2.56137 D38 -1.65586 -0.00004 0.00000 -0.00064 -0.00064 -1.65650 D39 2.25158 0.00006 0.00000 0.00073 0.00073 2.25231 D40 -2.13105 0.00006 0.00000 0.00059 0.00059 -2.13046 D41 -0.06581 0.00004 0.00000 0.00067 0.00067 -0.06514 D42 0.59947 0.00000 0.00000 0.00021 0.00021 0.59968 D43 -2.71127 0.00000 0.00000 0.00023 0.00023 -2.71104 D44 -2.94949 0.00001 0.00000 0.00045 0.00045 -2.94904 D45 0.02295 0.00000 0.00000 0.00047 0.00047 0.02342 D46 0.07116 -0.00002 0.00000 -0.00109 -0.00109 0.07007 D47 -1.83119 -0.00002 0.00000 -0.00111 -0.00111 -1.83230 D48 2.42489 -0.00001 0.00000 -0.00107 -0.00107 2.42382 D49 -1.56174 0.00002 0.00000 0.00080 0.00080 -1.56093 D50 2.04929 0.00002 0.00000 0.00130 0.00130 2.05059 D51 -0.00997 0.00002 0.00000 0.00005 0.00005 -0.00992 D52 -2.68213 0.00002 0.00000 0.00055 0.00055 -2.68158 D53 3.12863 -0.00001 0.00000 0.00012 0.00012 3.12875 D54 0.45647 -0.00001 0.00000 0.00062 0.00062 0.45709 D55 1.61940 0.00004 0.00000 -0.00018 -0.00018 1.61922 D56 0.01629 -0.00003 0.00000 -0.00016 -0.00016 0.01613 D57 -3.12294 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:39:05 2015.