Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9252. 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 17-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\Dielas-Alder\TS_da2endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq=noraman am1 geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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 -0.55248 2.40944 0.56798 C 0.69686 3.03281 0.61416 C 1.75948 2.6046 1.85816 C 1.82635 1.25151 2.13981 C 0.58066 0.34031 1.13019 C -0.55912 0.98371 0.82982 H 2.57467 2.93895 0.87363 H 0.58508 4.21797 0.57911 H -1.4863 2.86338 0.20555 H 2.24146 0.96994 1.18335 H 2.40294 0.69108 2.58931 H 0.5987 -0.74244 1.325 H -1.52524 0.46139 0.77201 H 2.016 3.00471 2.76435 C 0.21195 0.03874 -1.86735 C 0.99263 0.62307 -0.58807 C 1.06768 2.13309 -0.78277 C 0.33876 2.27417 -2.25915 O -0.11696 1.05121 -2.79075 H 1.84009 -0.00322 -0.15601 H 2.00181 2.91323 -0.56238 O 0.14196 3.27375 -2.92389 O -0.10621 -1.09907 -2.15748 Add virtual bond connecting atoms C17 and C2 Dist= 3.22D+00. Add virtual bond connecting atoms H20 and H10 Dist= 3.22D+00. Add virtual bond connecting atoms H21 and H7 Dist= 2.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.397 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) 1.6912 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1909 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.7025 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3837 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3212 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0233 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.8443 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.08 calculate D2E/DX2 analytically ! ! R12 R(4,11) 0.9212 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3429 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1003 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0998 calculate D2E/DX2 analytically ! ! R16 R(7,21) 1.5463 calculate D2E/DX2 analytically ! ! R17 R(10,20) 1.7035 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.6086 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4092 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2166 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5244 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.1389 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.6525 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.2368 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4092 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.913 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 125.8798 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 117.4915 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.246 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 111.0479 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 86.0921 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.4266 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 109.4447 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 121.4805 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3211 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 77.0249 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 135.2297 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 111.6736 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 100.9521 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 113.9716 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.82 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 95.3511 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 136.4259 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 69.2673 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 112.9119 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 91.8884 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 117.3237 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 112.2219 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 121.6687 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.5145 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 117.4929 calculate D2E/DX2 analytically ! ! A27 A(5,6,13) 121.9927 calculate D2E/DX2 analytically ! ! A28 A(3,7,21) 117.3377 calculate D2E/DX2 analytically ! ! A29 A(4,10,20) 138.9959 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 111.9255 calculate D2E/DX2 analytically ! ! A31 A(16,15,23) 131.0211 calculate D2E/DX2 analytically ! ! A32 A(19,15,23) 117.0423 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 106.3891 calculate D2E/DX2 analytically ! ! A34 A(15,16,20) 117.5864 calculate D2E/DX2 analytically ! ! A35 A(17,16,20) 123.8171 calculate D2E/DX2 analytically ! ! A36 A(2,17,16) 114.0775 calculate D2E/DX2 analytically ! ! A37 A(2,17,18) 126.2897 calculate D2E/DX2 analytically ! ! A38 A(2,17,21) 71.6366 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 100.1926 calculate D2E/DX2 analytically ! ! A40 A(16,17,21) 129.7351 calculate D2E/DX2 analytically ! ! A41 A(18,17,21) 116.0069 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 113.9269 calculate D2E/DX2 analytically ! ! A43 A(17,18,22) 129.0286 calculate D2E/DX2 analytically ! ! A44 A(19,18,22) 117.0422 calculate D2E/DX2 analytically ! ! A45 A(15,19,18) 107.508 calculate D2E/DX2 analytically ! ! A46 A(10,20,16) 99.1748 calculate D2E/DX2 analytically ! ! A47 A(7,21,17) 117.1151 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.322 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.0047 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 67.6815 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 147.6658 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) 19.9832 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,17) -102.3307 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.6865 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3091 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) 172.5714 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) -7.4241 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 42.3158 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 150.3906 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -98.5252 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 170.7618 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -81.1634 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 29.9208 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -53.862 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) 54.2128 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) 165.2969 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) -60.102 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 64.5494 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) 173.784 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,16) 58.514 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,18) -176.8345 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,21) -67.5999 calculate D2E/DX2 analytically ! ! D26 D(8,2,17,16) -172.4533 calculate D2E/DX2 analytically ! ! D27 D(8,2,17,18) -47.8018 calculate D2E/DX2 analytically ! ! D28 D(8,2,17,21) 61.4328 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -5.1105 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 64.7573 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 163.1794 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) -90.5649 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,10) -20.6971 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,11) 77.725 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 147.9547 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -142.1775 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,11) -43.7554 calculate D2E/DX2 analytically ! ! D38 D(2,3,7,21) -20.9157 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,21) 91.4625 calculate D2E/DX2 analytically ! ! D40 D(14,3,7,21) -154.9316 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -31.7521 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,12) -179.9017 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,6) -120.0082 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,12) 91.8421 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 156.9839 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,12) 8.8343 calculate D2E/DX2 analytically ! ! D47 D(3,4,10,20) -119.0117 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,20) -9.8233 calculate D2E/DX2 analytically ! ! D49 D(11,4,10,20) 104.0064 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) 35.4866 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,13) -144.5181 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,1) -179.5412 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,13) 0.4541 calculate D2E/DX2 analytically ! ! D54 D(3,7,21,17) -27.3759 calculate D2E/DX2 analytically ! ! D55 D(4,10,20,16) 70.7327 calculate D2E/DX2 analytically ! ! D56 D(19,15,16,17) 2.3139 calculate D2E/DX2 analytically ! ! D57 D(19,15,16,20) -141.606 calculate D2E/DX2 analytically ! ! D58 D(23,15,16,17) -178.957 calculate D2E/DX2 analytically ! ! D59 D(23,15,16,20) 37.1231 calculate D2E/DX2 analytically ! ! D60 D(16,15,19,18) -1.0789 calculate D2E/DX2 analytically ! ! D61 D(23,15,19,18) 179.9976 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,2) 135.4048 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) -2.2421 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,21) -139.0268 calculate D2E/DX2 analytically ! ! D65 D(20,16,17,2) -83.5166 calculate D2E/DX2 analytically ! ! D66 D(20,16,17,18) 138.8365 calculate D2E/DX2 analytically ! ! D67 D(20,16,17,21) 2.0518 calculate D2E/DX2 analytically ! ! D68 D(15,16,20,10) -176.4641 calculate D2E/DX2 analytically ! ! D69 D(17,16,20,10) 46.3825 calculate D2E/DX2 analytically ! ! D70 D(2,17,18,19) -128.4025 calculate D2E/DX2 analytically ! ! D71 D(2,17,18,22) 51.0278 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,19) 1.8596 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,22) -178.7101 calculate D2E/DX2 analytically ! ! D74 D(21,17,18,19) 145.9931 calculate D2E/DX2 analytically ! ! D75 D(21,17,18,22) -34.5766 calculate D2E/DX2 analytically ! ! D76 D(2,17,21,7) 49.6879 calculate D2E/DX2 analytically ! ! D77 D(16,17,21,7) -56.7545 calculate D2E/DX2 analytically ! ! D78 D(18,17,21,7) 171.8243 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,15) -0.4987 calculate D2E/DX2 analytically ! ! D80 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 -0.552481 2.409435 0.567976 2 6 0 0.696858 3.032809 0.614162 3 6 0 1.759479 2.604598 1.858160 4 6 0 1.826350 1.251510 2.139806 5 6 0 0.580661 0.340314 1.130188 6 6 0 -0.559119 0.983714 0.829817 7 1 0 2.574672 2.938949 0.873626 8 1 0 0.585075 4.217968 0.579115 9 1 0 -1.486303 2.863380 0.205555 10 1 0 2.241459 0.969941 1.183353 11 1 0 2.402936 0.691083 2.589310 12 1 0 0.598696 -0.742442 1.325004 13 1 0 -1.525239 0.461392 0.772014 14 1 0 2.016001 3.004706 2.764346 15 6 0 0.211947 0.038740 -1.867350 16 6 0 0.992630 0.623068 -0.588073 17 6 0 1.067683 2.133093 -0.782774 18 6 0 0.338764 2.274169 -2.259153 19 8 0 -0.116962 1.051214 -2.790749 20 1 0 1.840092 -0.003218 -0.156013 21 1 0 2.001807 2.913234 -0.562380 22 8 0 0.141961 3.273749 -2.923890 23 8 0 -0.106206 -1.099069 -2.157476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396988 0.000000 3 C 2.654773 1.691170 0.000000 4 C 3.077381 2.603145 1.383707 0.000000 5 C 2.425151 2.743959 2.654531 1.844274 0.000000 6 C 1.449582 2.413042 3.010091 2.734638 1.342864 7 H 3.186360 1.897977 1.321226 2.238448 3.285545 8 H 2.136574 1.190935 2.370262 3.574408 3.916619 9 H 1.099745 2.227523 3.651462 4.160904 3.390155 10 H 3.202644 2.639165 1.832969 1.080000 1.776937 11 H 3.971526 3.506507 2.147128 0.921186 2.360670 12 H 3.439859 3.842843 3.582506 2.479290 1.100290 13 H 2.186953 3.402178 4.069695 3.705170 2.139571 14 H 3.431543 2.522741 1.023261 1.870752 3.439427 15 C 3.483584 3.918863 4.780994 4.487138 3.035149 16 C 2.629625 2.709189 3.240151 2.920848 1.789439 17 C 2.127398 1.702478 2.770457 3.145511 2.666585 18 C 2.967367 2.993276 4.368052 4.754953 3.909724 19 O 3.649038 4.022740 5.248465 5.303485 4.045468 20 H 3.474112 3.334308 3.296073 2.616356 1.832619 21 H 2.838293 1.761092 2.452141 3.177093 3.391808 22 O 3.663661 3.589398 5.092359 5.706806 5.023251 23 O 4.465070 5.039772 5.772631 5.265608 3.654086 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 2.822837 2.020879 3.695726 4.293880 0.000000 11 H 3.457632 2.833013 4.447968 5.052459 1.442412 12 H 2.136670 4.202482 5.016194 4.313042 2.377181 13 H 1.099795 4.791438 4.313062 2.468185 3.823065 14 H 3.802375 1.972627 2.880068 4.339761 2.586627 15 C 2.960106 4.637524 4.856992 3.893530 3.780587 16 C 2.132699 3.162709 3.801544 3.434232 2.194959 17 C 2.562813 2.379933 2.536603 2.834247 2.568332 18 C 3.466007 3.905831 3.448882 3.122951 4.143923 19 O 3.648090 4.923015 4.677304 3.759904 4.621930 20 H 2.775267 3.202516 4.464739 4.406020 1.703536 21 H 3.495655 1.546269 2.238855 3.571992 2.623243 22 O 4.452650 4.522311 3.654989 3.551488 5.156051 23 O 3.669746 5.716667 6.019775 4.815556 4.577496 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 5.008773 3.309221 3.187897 5.788279 0.000000 16 C 3.476975 2.383204 2.866294 4.237712 1.608557 17 C 3.902979 3.596023 3.454735 3.773735 2.508965 18 C 5.502232 4.691874 3.993575 5.346246 2.273046 19 O 5.951858 4.546294 3.876134 6.262966 1.409238 20 H 2.887152 2.069040 3.521724 4.196075 2.362475 21 H 3.877113 4.346827 4.498021 3.328014 3.628948 22 O 6.494424 5.864426 4.934431 5.995034 3.403889 23 O 5.659719 3.570958 3.609792 6.750486 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 1.138903 2.356537 3.444368 3.447277 0.000000 21 H 2.502791 1.236843 2.460316 3.594709 2.949064 22 O 3.633977 2.596619 1.216456 2.241523 4.613382 23 O 2.576087 3.703336 3.403979 2.241622 2.999136 21 22 23 21 H 0.000000 22 O 3.027495 0.000000 23 O 4.804855 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 0.858015 0.662946 1.391550 2 6 0 1.369408 1.311412 0.264810 3 6 0 2.751025 0.669795 -0.469709 4 6 0 2.770890 -0.708443 -0.590993 5 6 0 1.298020 -1.431584 0.251069 6 6 0 0.824708 -0.784884 1.328585 7 1 0 2.115990 1.239319 -1.478674 8 1 0 1.536369 2.471198 0.477762 9 1 0 0.346526 1.146233 2.236684 10 1 0 1.931305 -0.762067 -1.268208 11 1 0 3.244488 -1.328562 -1.080627 12 1 0 1.275326 -2.529344 0.180037 13 1 0 0.400620 -1.320921 2.190190 14 1 0 3.752677 0.876705 -0.438950 15 6 0 -1.683109 -1.099407 -0.212246 16 6 0 -0.149191 -0.771565 -0.568715 17 6 0 -0.017318 0.746919 -0.545603 18 6 0 -1.580967 1.171328 -0.220339 19 8 0 -2.445781 0.073200 -0.041143 20 1 0 0.370283 -1.441411 -1.329342 21 1 0 0.601101 1.498534 -1.308764 22 8 0 -2.066164 2.281292 -0.109299 23 8 0 -2.266002 -2.160590 -0.093379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3395775 0.7540989 0.5700370 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 463.4704247403 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) = 0.313096247524 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0067 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=1.26D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=4.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.15D-04 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.49D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.11D-06 Max=5.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.17D-06 Max=1.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.21D-07 Max=2.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=3.89D-08 Max=3.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=8.03D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54420 -1.47850 -1.44776 -1.37255 -1.25634 Alpha occ. eigenvalues -- -1.19500 -1.13035 -0.93179 -0.90163 -0.87847 Alpha occ. eigenvalues -- -0.83228 -0.78894 -0.68584 -0.66855 -0.65846 Alpha occ. eigenvalues -- -0.64076 -0.62933 -0.61585 -0.57896 -0.55492 Alpha occ. eigenvalues -- -0.55105 -0.54623 -0.53981 -0.52413 -0.51823 Alpha occ. eigenvalues -- -0.48079 -0.46235 -0.45819 -0.44367 -0.42608 Alpha occ. eigenvalues -- -0.42355 -0.39661 -0.36436 -0.32040 Alpha virt. eigenvalues -- 0.00019 0.00477 0.01636 0.03551 0.04035 Alpha virt. eigenvalues -- 0.04801 0.06243 0.07385 0.08665 0.09242 Alpha virt. eigenvalues -- 0.09835 0.10639 0.11198 0.12069 0.12657 Alpha virt. eigenvalues -- 0.12930 0.13715 0.15345 0.15950 0.16198 Alpha virt. eigenvalues -- 0.17002 0.17428 0.18738 0.18794 0.19003 Alpha virt. eigenvalues -- 0.19705 0.22207 0.22376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.034793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123120 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178399 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.028230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214167 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 0.960429 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852685 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849281 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.955924 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857257 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866069 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 0.857583 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867055 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.668455 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.215091 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.180232 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.688043 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 6.217044 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.833403 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.811268 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.259323 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.256112 Mulliken charges: 1 1 C -0.226037 2 C -0.034793 3 C -0.123120 4 C -0.178399 5 C -0.028230 6 C -0.214167 7 H 0.039571 8 H 0.147315 9 H 0.150719 10 H 0.044076 11 H 0.142743 12 H 0.133931 13 H 0.142417 14 H 0.132945 15 C 0.331545 16 C -0.215091 17 C -0.180232 18 C 0.311957 19 O -0.217044 20 H 0.166597 21 H 0.188732 22 O -0.259323 23 O -0.256112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075318 2 C 0.112522 3 C 0.049396 4 C 0.008420 5 C 0.105702 6 C -0.071750 15 C 0.331545 16 C -0.048494 17 C 0.008500 18 C 0.311957 19 O -0.217044 22 O -0.259323 23 O -0.256112 APT charges: 1 1 C -0.226037 2 C -0.034793 3 C -0.123120 4 C -0.178399 5 C -0.028230 6 C -0.214167 7 H 0.039571 8 H 0.147315 9 H 0.150719 10 H 0.044076 11 H 0.142743 12 H 0.133931 13 H 0.142417 14 H 0.132945 15 C 0.331545 16 C -0.215091 17 C -0.180232 18 C 0.311957 19 O -0.217044 20 H 0.166597 21 H 0.188732 22 O -0.259323 23 O -0.256112 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075318 2 C 0.112522 3 C 0.049396 4 C 0.008420 5 C 0.105702 6 C -0.071750 15 C 0.331545 16 C -0.048494 17 C 0.008500 18 C 0.311957 19 O -0.217044 22 O -0.259323 23 O -0.256112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3330 Y= -0.1478 Z= -1.9794 Tot= 5.6904 N-N= 4.634704247403D+02 E-N=-8.290541439450D+02 KE=-4.676863568979D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.881 3.492 111.052 -7.383 -0.992 45.793 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 -0.082185787 -0.104811956 0.054561648 2 6 -0.002669290 0.022321735 0.035470017 3 6 -0.011317384 0.083388592 -0.154114524 4 6 -0.134872531 -0.029902990 -0.172321183 5 6 0.061239647 -0.018520742 0.017617228 6 6 -0.133842757 0.137653300 0.019260987 7 1 -0.006664444 -0.013939098 0.073077692 8 1 0.017499350 -0.044239725 -0.007233716 9 1 0.004394742 0.003594336 0.004917860 10 1 0.055641310 -0.015974727 -0.045034650 11 1 0.083668746 -0.098011532 0.135682251 12 1 0.004113308 0.001198393 0.006978787 13 1 -0.001362666 -0.000753062 -0.001061897 14 1 -0.004437912 0.066632062 0.045940224 15 6 0.022257266 0.028659473 0.051056503 16 6 0.035018240 -0.003154666 -0.018993158 17 6 0.052134290 0.023230330 -0.039687027 18 6 0.015882002 0.001614467 0.060134690 19 8 0.025129373 0.007836954 0.040353803 20 1 0.009895316 0.006232052 -0.051921190 21 1 -0.013537161 -0.052759126 -0.055476036 22 8 0.002127086 -0.002648660 -0.000036929 23 8 0.001889254 0.002354589 0.000828617 ------------------------------------------------------------------- Cartesian Forces: Max 0.172321183 RMS 0.056997485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.178205287 RMS 0.034056853 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 --- -0.07958 -0.01614 -0.00758 -0.00094 -0.00001 Eigenvalues --- 0.00512 0.00575 0.00624 0.00903 0.01129 Eigenvalues --- 0.01330 0.01487 0.01542 0.01731 0.02030 Eigenvalues --- 0.02213 0.02396 0.02834 0.03136 0.03328 Eigenvalues --- 0.03445 0.03826 0.04211 0.04550 0.04783 Eigenvalues --- 0.04996 0.06002 0.06338 0.07012 0.07751 Eigenvalues --- 0.08898 0.09000 0.09514 0.10570 0.11150 Eigenvalues --- 0.11309 0.12239 0.12609 0.14998 0.15907 Eigenvalues --- 0.16919 0.17214 0.19206 0.20541 0.23876 Eigenvalues --- 0.24677 0.27350 0.28505 0.33328 0.35291 Eigenvalues --- 0.35948 0.36449 0.36673 0.43270 0.48421 Eigenvalues --- 0.51561 0.56720 0.64574 0.68230 0.73884 Eigenvalues --- 0.93245 1.17499 1.18371 Eigenvectors required to have negative eigenvalues: R10 D43 D65 R6 D48 1 -0.49729 0.20711 0.19530 0.19215 0.17564 R17 D66 D50 D69 D41 1 0.17377 0.17031 -0.16971 -0.16582 0.15456 RFO step: Lambda0=2.293238032D-02 Lambda=-2.67456483D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.02747936 RMS(Int)= 0.00236470 Iteration 2 RMS(Cart)= 0.00297745 RMS(Int)= 0.00027961 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00027960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63992 0.09682 0.00000 0.02384 0.02373 2.66366 R2 2.73931 -0.09415 0.00000 -0.03403 -0.03427 2.70505 R3 2.07822 -0.00387 0.00000 -0.00208 -0.00208 2.07614 R4 3.19585 -0.05504 0.00000 -0.06578 -0.06546 3.13039 R5 2.25054 -0.04545 0.00000 -0.02189 -0.02189 2.22865 R6 3.21722 0.04246 0.00000 0.01057 0.01024 3.22746 R7 2.61483 0.09610 0.00000 0.03858 0.03890 2.65373 R8 2.49676 -0.05255 0.00000 -0.03022 -0.03021 2.46655 R9 1.93368 0.06563 0.00000 0.02014 0.02014 1.95383 R10 3.48517 -0.01365 0.00000 -0.22883 -0.22907 3.25610 R11 2.04090 0.06457 0.00000 0.03375 0.03415 2.07505 R12 1.74079 0.17821 0.00000 0.04648 0.04648 1.78727 R13 2.53765 0.10462 0.00000 0.02916 0.02903 2.56668 R14 2.07925 0.00012 0.00000 0.00067 0.00067 2.07991 R15 2.07831 0.00161 0.00000 0.00003 0.00003 2.07834 R16 2.92203 0.00048 0.00000 0.02419 0.02396 2.94599 R17 3.21922 -0.02937 0.00000 0.01568 0.01618 3.23539 R18 3.03973 -0.08016 0.00000 -0.04344 -0.04344 2.99630 R19 2.66307 -0.02601 0.00000 -0.00372 -0.00368 2.65939 R20 2.29895 -0.00289 0.00000 0.00101 0.00101 2.29997 R21 2.88065 -0.00659 0.00000 -0.01525 -0.01542 2.86523 R22 2.15221 -0.04092 0.00000 -0.01565 -0.01550 2.13671 R23 3.12287 -0.08412 0.00000 -0.05098 -0.05100 3.07186 R24 2.33730 -0.05957 0.00000 -0.03084 -0.03105 2.30624 R25 2.66304 -0.03147 0.00000 -0.00655 -0.00653 2.65651 R26 2.29877 -0.00250 0.00000 0.00108 0.00108 2.29985 A1 2.02306 0.03468 0.00000 -0.00635 -0.00630 2.01676 A2 2.19702 -0.01908 0.00000 -0.00363 -0.00361 2.19341 A3 2.05061 -0.01498 0.00000 0.00924 0.00917 2.05979 A4 2.06378 -0.01822 0.00000 -0.01704 -0.01680 2.04698 A5 1.93815 -0.02528 0.00000 -0.00024 -0.00022 1.93793 A6 1.50259 0.08333 0.00000 0.02564 0.02566 1.52825 A7 1.90985 0.01727 0.00000 0.01362 0.01362 1.92347 A8 1.91017 -0.03330 0.00000 -0.00842 -0.00864 1.90153 A9 2.12023 -0.01798 0.00000 -0.01568 -0.01556 2.10468 A10 2.01273 -0.01506 0.00000 -0.01512 -0.01538 1.99735 A11 1.34434 0.03351 0.00000 0.03308 0.03326 1.37760 A12 2.36020 -0.02768 0.00000 -0.01610 -0.01594 2.34426 A13 1.94907 -0.00578 0.00000 -0.00516 -0.00504 1.94403 A14 1.76195 0.03368 0.00000 0.01922 0.01908 1.78103 A15 1.98918 -0.02302 0.00000 -0.01552 -0.01543 1.97374 A16 1.91672 0.00277 0.00000 0.03046 0.03111 1.94783 A17 1.66419 -0.01518 0.00000 -0.02594 -0.02720 1.63699 A18 2.38108 -0.00890 0.00000 -0.03482 -0.03519 2.34589 A19 1.20894 0.08380 0.00000 0.07236 0.07270 1.28165 A20 1.97068 0.01467 0.00000 0.00842 0.00792 1.97861 A21 1.60376 -0.00289 0.00000 0.00067 0.00022 1.60397 A22 2.04769 -0.00960 0.00000 0.01081 0.01046 2.05814 A23 1.95864 -0.00565 0.00000 0.01465 0.01507 1.97371 A24 2.12352 0.00593 0.00000 -0.01712 -0.01739 2.10613 A25 2.10337 -0.01850 0.00000 -0.00205 -0.00203 2.10134 A26 2.05064 0.00903 0.00000 0.00619 0.00616 2.05680 A27 2.12917 0.00947 0.00000 -0.00415 -0.00419 2.12498 A28 2.04793 -0.00269 0.00000 -0.02027 -0.02009 2.02784 A29 2.42594 0.02562 0.00000 -0.04494 -0.04489 2.38105 A30 1.95347 -0.00414 0.00000 -0.00526 -0.00533 1.94814 A31 2.28675 0.00124 0.00000 0.00505 0.00508 2.29183 A32 2.04277 0.00292 0.00000 0.00018 0.00021 2.04298 A33 1.85684 -0.00591 0.00000 -0.00016 -0.00014 1.85670 A34 2.05227 -0.01950 0.00000 -0.01022 -0.00988 2.04239 A35 2.16102 0.02761 0.00000 0.00566 0.00522 2.16623 A36 1.99103 0.02561 0.00000 0.00028 0.00001 1.99104 A37 2.20417 -0.03577 0.00000 -0.02166 -0.02152 2.18265 A38 1.25029 0.01862 0.00000 0.01166 0.01174 1.26203 A39 1.74869 0.01056 0.00000 0.01070 0.01086 1.75955 A40 2.26431 -0.01330 0.00000 -0.00372 -0.00393 2.26038 A41 2.02470 -0.01213 0.00000 -0.00342 -0.00337 2.02134 A42 1.98840 -0.01179 0.00000 -0.00858 -0.00869 1.97971 A43 2.25197 0.00652 0.00000 0.00714 0.00719 2.25916 A44 2.04277 0.00531 0.00000 0.00144 0.00149 2.04427 A45 1.87637 0.01099 0.00000 0.00280 0.00273 1.87910 A46 1.73093 -0.04153 0.00000 -0.02665 -0.02624 1.70469 A47 2.04404 -0.01080 0.00000 -0.01083 -0.01129 2.03275 D1 -0.73866 -0.01396 0.00000 0.00946 0.00964 -0.72902 D2 -2.96714 0.00210 0.00000 0.00530 0.00525 -2.96189 D3 1.18126 -0.00865 0.00000 0.01177 0.01142 1.19269 D4 2.57725 -0.01731 0.00000 0.01362 0.01374 2.59099 D5 0.34877 -0.00125 0.00000 0.00946 0.00936 0.35813 D6 -1.78601 -0.01200 0.00000 0.01593 0.01552 -1.77048 D7 0.02943 -0.02218 0.00000 0.00827 0.00813 0.03756 D8 -3.11208 -0.00451 0.00000 0.02004 0.01972 -3.09236 D9 3.01194 -0.02009 0.00000 0.00329 0.00317 3.01510 D10 -0.12958 -0.00243 0.00000 0.01506 0.01476 -0.11481 D11 0.73855 0.03093 0.00000 -0.00789 -0.00787 0.73068 D12 2.62481 0.04000 0.00000 0.00169 0.00155 2.62636 D13 -1.71959 0.03646 0.00000 0.01007 0.00980 -1.70979 D14 2.98036 -0.00462 0.00000 -0.01001 -0.00988 2.97048 D15 -1.41657 0.00445 0.00000 -0.00043 -0.00046 -1.41703 D16 0.52222 0.00091 0.00000 0.00795 0.00779 0.53001 D17 -0.94007 -0.04294 0.00000 -0.02694 -0.02687 -0.96694 D18 0.94619 -0.03387 0.00000 -0.01737 -0.01745 0.92874 D19 2.88498 -0.03742 0.00000 -0.00899 -0.00920 2.87578 D20 -1.04898 -0.00545 0.00000 0.01054 0.01014 -1.03884 D21 1.12660 0.00490 0.00000 0.00551 0.00533 1.13193 D22 3.03310 0.00554 0.00000 0.01103 0.01075 3.04385 D23 1.02126 0.00170 0.00000 0.00076 0.00053 1.02179 D24 -3.08635 0.01205 0.00000 -0.00428 -0.00428 -3.09063 D25 -1.17984 0.01270 0.00000 0.00125 0.00114 -1.17871 D26 -3.00988 -0.02510 0.00000 -0.00264 -0.00276 -3.01264 D27 -0.83430 -0.01475 0.00000 -0.00767 -0.00757 -0.84187 D28 1.07220 -0.01411 0.00000 -0.00215 -0.00215 1.07005 D29 -0.08919 -0.03605 0.00000 0.00323 0.00320 -0.08600 D30 1.13023 0.04768 0.00000 0.07014 0.06963 1.19986 D31 2.84802 0.02486 0.00000 0.03448 0.03434 2.88236 D32 -1.58065 -0.06705 0.00000 -0.02752 -0.02759 -1.60825 D33 -0.36123 0.01667 0.00000 0.03938 0.03884 -0.32239 D34 1.35656 -0.00614 0.00000 0.00373 0.00355 1.36011 D35 2.58230 -0.05698 0.00000 -0.01810 -0.01819 2.56411 D36 -2.48147 0.02674 0.00000 0.04880 0.04824 -2.43322 D37 -0.76368 0.00392 0.00000 0.01315 0.01295 -0.75072 D38 -0.36505 -0.00065 0.00000 0.01114 0.01111 -0.35394 D39 1.59632 -0.00519 0.00000 0.00635 0.00616 1.60248 D40 -2.70407 0.01905 0.00000 0.01745 0.01722 -2.68685 D41 -0.55418 0.00544 0.00000 -0.00673 -0.00641 -0.56059 D42 -3.13988 0.01848 0.00000 -0.01449 -0.01415 3.12916 D43 -2.09454 -0.00748 0.00000 0.00758 0.00675 -2.08779 D44 1.60295 0.00557 0.00000 -0.00018 -0.00100 1.60195 D45 2.73989 -0.03732 0.00000 -0.02373 -0.02434 2.71555 D46 0.15419 -0.02428 0.00000 -0.03149 -0.03208 0.12210 D47 -2.07715 -0.01671 0.00000 -0.01328 -0.01288 -2.09002 D48 -0.17145 -0.01088 0.00000 0.02650 0.02611 -0.14534 D49 1.81525 -0.00492 0.00000 0.02582 0.02623 1.84148 D50 0.61936 0.02377 0.00000 0.00225 0.00181 0.62117 D51 -2.52232 0.00529 0.00000 -0.01006 -0.01025 -2.53257 D52 -3.13359 0.00487 0.00000 0.02261 0.02197 -3.11162 D53 0.00793 -0.01361 0.00000 0.01030 0.00991 0.01783 D54 -0.47780 -0.02433 0.00000 -0.02435 -0.02425 -0.50205 D55 1.23452 -0.02763 0.00000 -0.04114 -0.04041 1.19411 D56 0.04038 0.00432 0.00000 0.01027 0.01013 0.05052 D57 -2.47149 -0.01014 0.00000 0.01352 0.01361 -2.45789 D58 -3.12339 0.00555 0.00000 0.00819 0.00808 -3.11531 D59 0.64792 -0.00891 0.00000 0.01143 0.01155 0.65947 D60 -0.01883 -0.00090 0.00000 -0.00550 -0.00546 -0.02429 D61 3.14155 -0.00193 0.00000 -0.00382 -0.00381 3.13774 D62 2.36326 -0.02529 0.00000 -0.02947 -0.02937 2.33389 D63 -0.03913 -0.00613 0.00000 -0.01004 -0.01006 -0.04919 D64 -2.42647 0.01532 0.00000 -0.01487 -0.01498 -2.44146 D65 -1.45764 -0.03244 0.00000 -0.04043 -0.04028 -1.49792 D66 2.42315 -0.01328 0.00000 -0.02101 -0.02097 2.40218 D67 0.03581 0.00817 0.00000 -0.02584 -0.02590 0.00992 D68 -3.07988 0.03169 0.00000 0.02442 0.02457 -3.05531 D69 0.80953 0.03206 0.00000 0.03211 0.03233 0.84186 D70 -2.24105 -0.01379 0.00000 0.01370 0.01372 -2.22732 D71 0.89060 -0.00767 0.00000 0.01254 0.01260 0.90320 D72 0.03246 0.00593 0.00000 0.00747 0.00740 0.03986 D73 -3.11908 0.01204 0.00000 0.00630 0.00628 -3.11280 D74 2.54806 -0.01429 0.00000 0.01015 0.01003 2.55809 D75 -0.60348 -0.00818 0.00000 0.00899 0.00891 -0.59457 D76 0.86722 0.00799 0.00000 0.00321 0.00318 0.87040 D77 -0.99055 -0.04106 0.00000 -0.00649 -0.00619 -0.99674 D78 2.99890 -0.02404 0.00000 -0.01638 -0.01619 2.98271 D79 -0.00870 -0.00353 0.00000 -0.00134 -0.00134 -0.01004 D80 3.14156 -0.00889 0.00000 -0.00036 -0.00041 3.14115 Item Value Threshold Converged? Maximum Force 0.178205 0.000450 NO RMS Force 0.034057 0.000300 NO Maximum Displacement 0.109536 0.001800 NO RMS Displacement 0.028910 0.001200 NO Predicted change in Energy=-7.336926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564964 2.397787 0.580783 2 6 0 0.696354 3.026612 0.602644 3 6 0 1.735677 2.601665 1.820558 4 6 0 1.768386 1.226472 2.103073 5 6 0 0.599060 0.361150 1.179592 6 6 0 -0.560702 0.995285 0.867171 7 1 0 2.575803 2.912629 0.871273 8 1 0 0.585472 4.199670 0.552497 9 1 0 -1.498593 2.847064 0.215396 10 1 0 2.250253 0.968133 1.150801 11 1 0 2.354094 0.664208 2.588163 12 1 0 0.612090 -0.722276 1.373067 13 1 0 -1.518380 0.457152 0.813767 14 1 0 1.985234 3.015689 2.734504 15 6 0 0.225816 0.054343 -1.856036 16 6 0 1.019127 0.627004 -0.608336 17 6 0 1.086511 2.129856 -0.797541 18 6 0 0.356750 2.288530 -2.241395 19 8 0 -0.108454 1.071536 -2.769299 20 1 0 1.870508 -0.000681 -0.208782 21 1 0 2.008833 2.899126 -0.580858 22 8 0 0.156658 3.291911 -2.900444 23 8 0 -0.104772 -1.080526 -2.146023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409546 0.000000 3 C 2.621365 1.656528 0.000000 4 C 3.022228 2.577023 1.404294 0.000000 5 C 2.421035 2.728923 2.592806 1.723056 0.000000 6 C 1.431449 2.403425 2.960196 2.646800 1.358228 7 H 3.195914 1.901969 1.305241 2.238835 3.242317 8 H 2.138010 1.179353 2.341916 3.555767 3.889430 9 H 1.098645 2.236066 3.619014 4.106433 3.392578 10 H 3.208470 2.636744 1.838965 1.098071 1.759459 11 H 3.944080 3.503047 2.173797 0.945784 2.270697 12 H 3.427530 3.828161 3.537128 2.380661 1.100643 13 H 2.174706 3.398786 4.025102 3.613446 2.150952 14 H 3.394676 2.491216 1.033921 1.909719 3.374286 15 C 3.472052 3.885987 4.720791 4.407715 3.073838 16 C 2.656882 2.707172 3.211270 2.876194 1.855754 17 C 2.167702 1.707897 2.738332 3.113619 2.697218 18 C 2.970889 2.957813 4.301041 4.689892 3.934038 19 O 3.631858 3.979955 5.177731 5.223653 4.074183 20 H 3.508216 3.346873 3.302818 2.619353 1.917051 21 H 2.867957 1.771872 2.435138 3.171604 3.395286 22 O 3.665943 3.554333 5.025694 5.647910 5.042992 23 O 4.443636 5.006551 5.716602 5.185149 3.692360 6 7 8 9 10 6 C 0.000000 7 H 3.676124 0.000000 8 H 3.417721 2.391551 0.000000 9 H 2.175668 4.127369 2.507290 0.000000 10 H 2.825359 1.991277 3.684060 4.296419 0.000000 11 H 3.401098 2.837651 4.446510 5.023752 1.472808 12 H 2.140418 4.161790 4.989950 4.305272 2.364416 13 H 1.099812 4.774412 4.301266 2.463761 3.818022 14 H 3.748434 1.957300 2.849966 4.302487 2.602083 15 C 2.986610 4.596787 4.807714 3.881199 3.738238 16 C 2.192855 3.136330 3.781473 3.456315 2.174075 17 C 2.602274 2.369739 2.521462 2.867610 2.549497 18 C 3.489611 3.873292 3.392727 3.128910 4.103144 19 O 3.665277 4.883505 4.615310 3.740773 4.576175 20 H 2.839086 3.186116 4.458006 4.431751 1.712096 21 H 3.510543 1.558949 2.236485 3.597049 2.604930 22 O 4.470349 4.496884 3.595929 3.556149 5.118171 23 O 3.687303 5.677573 5.969833 4.790093 4.540065 11 12 13 14 15 11 H 0.000000 12 H 2.536410 0.000000 13 H 4.264670 2.498554 0.000000 14 H 2.384729 4.208493 4.744539 0.000000 15 C 4.965119 3.343568 3.214393 5.739179 0.000000 16 C 3.464265 2.431500 2.913790 4.220635 1.585572 17 C 3.901011 3.615422 3.489944 3.750699 2.483740 18 C 5.472882 4.711102 4.025429 5.285857 2.270955 19 O 5.910369 4.571230 3.899195 6.201218 1.407291 20 H 2.915277 2.146290 3.569283 4.215991 2.328408 21 H 3.893168 4.345488 4.511036 3.317494 3.591381 22 O 6.469803 5.880817 4.963565 5.930651 3.402561 23 O 5.612721 3.609186 3.622582 6.705717 1.217090 16 17 18 19 20 16 C 0.000000 17 C 1.516214 0.000000 18 C 2.422043 1.625559 0.000000 19 O 2.477662 2.536890 1.405764 0.000000 20 H 1.130699 2.345310 3.415181 3.409133 0.000000 21 H 2.478470 1.220412 2.420658 3.551375 2.926851 22 O 3.619301 2.576276 1.217028 2.239989 4.585138 23 O 2.557984 3.680232 3.401858 2.240504 2.969965 21 22 23 21 H 0.000000 22 O 2.994213 0.000000 23 O 4.770188 4.444739 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863201 0.649652 1.400384 2 6 0 1.337006 1.319838 0.254443 3 6 0 2.689513 0.706211 -0.479227 4 6 0 2.713458 -0.694586 -0.575327 5 6 0 1.368146 -1.408800 0.230250 6 6 0 0.878184 -0.779983 1.329935 7 1 0 2.073666 1.242648 -1.497373 8 1 0 1.474862 2.472095 0.464618 9 1 0 0.349837 1.119097 2.250737 10 1 0 1.894477 -0.731281 -1.305863 11 1 0 3.226136 -1.315263 -1.071743 12 1 0 1.356072 -2.507095 0.159425 13 1 0 0.472504 -1.340721 2.184677 14 1 0 3.696709 0.937508 -0.446829 15 6 0 -1.659348 -1.110600 -0.210021 16 6 0 -0.161733 -0.766174 -0.600607 17 6 0 -0.047211 0.745279 -0.564544 18 6 0 -1.579301 1.158942 -0.212375 19 8 0 -2.426286 0.053778 -0.018982 20 1 0 0.329217 -1.420930 -1.380827 21 1 0 0.545799 1.497284 -1.321005 22 8 0 -2.072376 2.264573 -0.087418 23 8 0 -2.230184 -2.177353 -0.077761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3394430 0.7654981 0.5776803 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 464.5776063426 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001637 -0.003923 -0.005441 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) = 0.240220075468 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0051 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 -0.067451866 -0.089002854 0.051429878 2 6 -0.010984579 0.014927034 0.032325611 3 6 -0.004552774 0.070872578 -0.138429329 4 6 -0.116816297 -0.041667317 -0.174166259 5 6 0.051855525 -0.005974465 0.025738875 6 6 -0.113721586 0.114428783 0.014723009 7 1 -0.006802611 -0.012652311 0.070736674 8 1 0.016270398 -0.038965011 -0.007119162 9 1 0.004136937 0.004406028 0.003974939 10 1 0.056113293 -0.012618659 -0.032769928 11 1 0.066109826 -0.075460281 0.121591954 12 1 0.003581679 0.000336400 0.003820060 13 1 -0.000617033 -0.001668731 -0.001576784 14 1 -0.006026837 0.058887997 0.037539164 15 6 0.020984572 0.024057217 0.047594200 16 6 0.027839642 -0.002408230 -0.014185334 17 6 0.044225113 0.026970605 -0.031322987 18 6 0.015072058 0.002941292 0.056816857 19 8 0.021283740 0.006396870 0.032701499 20 1 0.006674743 0.005915836 -0.044602869 21 1 -0.010100021 -0.049270582 -0.053874384 22 8 0.001718659 -0.002137992 -0.000895456 23 8 0.001207418 0.001685794 -0.000050231 ------------------------------------------------------------------- Cartesian Forces: Max 0.174166259 RMS 0.050762739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148165665 RMS 0.029248580 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 --- -0.07802 -0.01047 -0.00216 -0.00136 0.00108 Eigenvalues --- 0.00524 0.00597 0.00622 0.00905 0.01128 Eigenvalues --- 0.01344 0.01492 0.01549 0.01735 0.02043 Eigenvalues --- 0.02271 0.02394 0.02873 0.03142 0.03339 Eigenvalues --- 0.03453 0.03815 0.04207 0.04549 0.04778 Eigenvalues --- 0.05001 0.05981 0.06379 0.07013 0.07766 Eigenvalues --- 0.08902 0.09042 0.09641 0.10598 0.11148 Eigenvalues --- 0.11312 0.12272 0.12617 0.15016 0.15900 Eigenvalues --- 0.16999 0.17220 0.19209 0.20531 0.23880 Eigenvalues --- 0.24655 0.27357 0.28572 0.33336 0.35290 Eigenvalues --- 0.35949 0.36453 0.36672 0.43357 0.48417 Eigenvalues --- 0.51576 0.56698 0.64572 0.68210 0.73818 Eigenvalues --- 0.93147 1.17499 1.18371 Eigenvectors required to have negative eigenvalues: R10 D43 D65 R6 D50 1 0.44796 -0.20800 -0.20490 -0.19776 0.17907 D66 R17 D48 D69 D41 1 -0.17763 -0.17751 -0.17450 0.16976 -0.16412 RFO step: Lambda0=2.296188465D-02 Lambda=-2.27058480D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.03279827 RMS(Int)= 0.00183921 Iteration 2 RMS(Cart)= 0.00223698 RMS(Int)= 0.00042290 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00042289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66366 0.08032 0.00000 0.02726 0.02706 2.69072 R2 2.70505 -0.07990 0.00000 -0.02935 -0.02952 2.67553 R3 2.07614 -0.00304 0.00000 -0.00249 -0.00249 2.07365 R4 3.13039 -0.05118 0.00000 -0.02157 -0.02192 3.10847 R5 2.22865 -0.03998 0.00000 -0.02232 -0.02232 2.20634 R6 3.22746 0.03139 0.00000 -0.06152 -0.06220 3.16526 R7 2.65373 0.08073 0.00000 0.03594 0.03639 2.69012 R8 2.46655 -0.04795 0.00000 -0.04426 -0.04421 2.42234 R9 1.95383 0.05531 0.00000 0.01849 0.01849 1.97231 R10 3.25610 -0.02036 0.00000 -0.21985 -0.22020 3.03590 R11 2.07505 0.05452 0.00000 0.03352 0.03403 2.10909 R12 1.78727 0.14817 0.00000 0.04445 0.04445 1.83173 R13 2.56668 0.08672 0.00000 0.02316 0.02313 2.58981 R14 2.07991 0.00038 0.00000 0.00012 0.00012 2.08004 R15 2.07834 0.00143 0.00000 0.00122 0.00122 2.07957 R16 2.94599 0.00340 0.00000 0.04160 0.04193 2.98792 R17 3.23539 -0.02634 0.00000 0.03215 0.03292 3.26831 R18 2.99630 -0.07061 0.00000 -0.04712 -0.04712 2.94917 R19 2.65939 -0.02033 0.00000 -0.00104 -0.00102 2.65837 R20 2.29997 -0.00189 0.00000 0.00138 0.00138 2.30135 R21 2.86523 -0.00543 0.00000 -0.01371 -0.01412 2.85111 R22 2.13671 -0.03350 0.00000 -0.01497 -0.01487 2.12184 R23 3.07186 -0.07589 0.00000 -0.03967 -0.03967 3.03219 R24 2.30624 -0.05292 0.00000 -0.01885 -0.01874 2.28750 R25 2.65651 -0.02546 0.00000 -0.00699 -0.00697 2.64954 R26 2.29985 -0.00156 0.00000 0.00083 0.00083 2.30068 A1 2.01676 0.02820 0.00000 -0.00997 -0.01009 2.00667 A2 2.19341 -0.01682 0.00000 -0.00128 -0.00117 2.19224 A3 2.05979 -0.01107 0.00000 0.00914 0.00907 2.06886 A4 2.04698 -0.01434 0.00000 -0.03490 -0.03498 2.01200 A5 1.93793 -0.02066 0.00000 0.00015 -0.00001 1.93792 A6 1.52825 0.07011 0.00000 0.04461 0.04501 1.57325 A7 1.92347 0.01403 0.00000 0.00324 0.00298 1.92645 A8 1.90153 -0.02880 0.00000 0.00460 0.00471 1.90623 A9 2.10468 -0.01502 0.00000 -0.01548 -0.01552 2.08916 A10 1.99735 -0.01388 0.00000 -0.01704 -0.01706 1.98030 A11 1.37760 0.03243 0.00000 0.02218 0.02171 1.39931 A12 2.34426 -0.02584 0.00000 -0.01620 -0.01599 2.32827 A13 1.94403 -0.00657 0.00000 -0.00523 -0.00482 1.93921 A14 1.78103 0.03075 0.00000 0.02269 0.02240 1.80343 A15 1.97374 -0.02055 0.00000 -0.00764 -0.00731 1.96644 A16 1.94783 0.00378 0.00000 0.03033 0.03067 1.97850 A17 1.63699 -0.01479 0.00000 -0.02764 -0.02855 1.60844 A18 2.34589 -0.01003 0.00000 -0.03544 -0.03568 2.31021 A19 1.28165 0.07423 0.00000 0.06449 0.06477 1.34642 A20 1.97861 0.01291 0.00000 0.00852 0.00819 1.98680 A21 1.60397 -0.00217 0.00000 0.00425 0.00372 1.60770 A22 2.05814 -0.00798 0.00000 0.01499 0.01425 2.07239 A23 1.97371 -0.00320 0.00000 0.02202 0.02245 1.99616 A24 2.10613 0.00352 0.00000 -0.01586 -0.01650 2.08963 A25 2.10134 -0.01597 0.00000 0.00459 0.00464 2.10598 A26 2.05680 0.00872 0.00000 0.00222 0.00220 2.05899 A27 2.12498 0.00708 0.00000 -0.00676 -0.00679 2.11819 A28 2.02784 -0.00436 0.00000 0.00419 0.00422 2.03207 A29 2.38105 0.01577 0.00000 -0.03431 -0.03416 2.34689 A30 1.94814 -0.00408 0.00000 -0.00522 -0.00534 1.94280 A31 2.29183 0.00214 0.00000 0.00723 0.00729 2.29913 A32 2.04298 0.00196 0.00000 -0.00198 -0.00192 2.04106 A33 1.85670 -0.00544 0.00000 0.00401 0.00411 1.86081 A34 2.04239 -0.01649 0.00000 -0.00545 -0.00499 2.03740 A35 2.16623 0.02340 0.00000 0.01234 0.01165 2.17789 A36 1.99104 0.02042 0.00000 0.01002 0.01030 2.00134 A37 2.18265 -0.03234 0.00000 -0.02261 -0.02283 2.15982 A38 1.26203 0.01876 0.00000 0.04640 0.04714 1.30917 A39 1.75955 0.01099 0.00000 0.00608 0.00612 1.76567 A40 2.26038 -0.01295 0.00000 -0.02864 -0.02996 2.23042 A41 2.02134 -0.01077 0.00000 -0.00999 -0.00990 2.01143 A42 1.97971 -0.01118 0.00000 -0.00853 -0.00862 1.97109 A43 2.25916 0.00677 0.00000 0.00580 0.00584 2.26500 A44 2.04427 0.00446 0.00000 0.00275 0.00280 2.04706 A45 1.87910 0.00940 0.00000 0.00250 0.00238 1.88147 A46 1.70469 -0.03679 0.00000 -0.01958 -0.01901 1.68568 A47 2.03275 -0.01148 0.00000 -0.03170 -0.03259 2.00016 D1 -0.72902 -0.01271 0.00000 -0.02106 -0.02070 -0.74972 D2 -2.96189 -0.00038 0.00000 0.00519 0.00513 -2.95676 D3 1.19269 -0.01003 0.00000 0.00297 0.00224 1.19493 D4 2.59099 -0.01418 0.00000 -0.00778 -0.00752 2.58348 D5 0.35813 -0.00184 0.00000 0.01847 0.01831 0.37644 D6 -1.77048 -0.01149 0.00000 0.01624 0.01542 -1.75506 D7 0.03756 -0.01822 0.00000 0.04098 0.04069 0.07825 D8 -3.09236 -0.00281 0.00000 0.03573 0.03519 -3.05717 D9 3.01510 -0.01791 0.00000 0.02784 0.02757 3.04268 D10 -0.11481 -0.00249 0.00000 0.02258 0.02207 -0.09274 D11 0.73068 0.02579 0.00000 0.01980 0.01952 0.75020 D12 2.62636 0.03272 0.00000 0.02414 0.02381 2.65017 D13 -1.70979 0.03079 0.00000 0.03211 0.03148 -1.67830 D14 2.97048 -0.00295 0.00000 -0.00751 -0.00740 2.96307 D15 -1.41703 0.00398 0.00000 -0.00317 -0.00311 -1.42014 D16 0.53001 0.00205 0.00000 0.00480 0.00456 0.53457 D17 -0.96694 -0.03607 0.00000 -0.02187 -0.02196 -0.98890 D18 0.92874 -0.02914 0.00000 -0.01753 -0.01767 0.91107 D19 2.87578 -0.03107 0.00000 -0.00956 -0.01000 2.86578 D20 -1.03884 -0.00478 0.00000 0.02308 0.02283 -1.01601 D21 1.13193 0.00329 0.00000 0.02126 0.02104 1.15297 D22 3.04385 0.00483 0.00000 0.04034 0.03975 3.08360 D23 1.02179 0.00174 0.00000 0.00285 0.00322 1.02501 D24 -3.09063 0.00981 0.00000 0.00103 0.00143 -3.08920 D25 -1.17871 0.01135 0.00000 0.02011 0.02015 -1.15856 D26 -3.01264 -0.02110 0.00000 -0.00177 -0.00169 -3.01433 D27 -0.84187 -0.01303 0.00000 -0.00360 -0.00348 -0.84536 D28 1.07005 -0.01149 0.00000 0.01548 0.01523 1.08528 D29 -0.08600 -0.03028 0.00000 -0.01572 -0.01608 -0.10208 D30 1.19986 0.04364 0.00000 0.04142 0.04061 1.24047 D31 2.88236 0.02411 0.00000 0.01371 0.01332 2.89568 D32 -1.60825 -0.05987 0.00000 -0.03285 -0.03276 -1.64101 D33 -0.32239 0.01405 0.00000 0.02429 0.02393 -0.29847 D34 1.36011 -0.00548 0.00000 -0.00342 -0.00337 1.35674 D35 2.56411 -0.05047 0.00000 -0.03458 -0.03492 2.52919 D36 -2.43322 0.02345 0.00000 0.02256 0.02177 -2.41145 D37 -0.75072 0.00393 0.00000 -0.00516 -0.00552 -0.75625 D38 -0.35394 0.00018 0.00000 0.00747 0.00705 -0.34689 D39 1.60248 -0.00327 0.00000 -0.00296 -0.00357 1.59892 D40 -2.68685 0.01824 0.00000 0.01733 0.01681 -2.67004 D41 -0.56059 0.00435 0.00000 0.00838 0.00872 -0.55187 D42 3.12916 0.01614 0.00000 -0.02246 -0.02237 3.10678 D43 -2.08779 -0.00827 0.00000 0.02251 0.02168 -2.06611 D44 1.60195 0.00352 0.00000 -0.00833 -0.00941 1.59254 D45 2.71555 -0.03565 0.00000 -0.00918 -0.00978 2.70577 D46 0.12210 -0.02386 0.00000 -0.04003 -0.04087 0.08124 D47 -2.09002 -0.01374 0.00000 -0.00199 -0.00163 -2.09165 D48 -0.14534 -0.00883 0.00000 0.03486 0.03425 -0.11109 D49 1.84148 -0.00169 0.00000 0.03633 0.03668 1.87817 D50 0.62117 0.01954 0.00000 -0.01548 -0.01599 0.60517 D51 -2.53257 0.00351 0.00000 -0.00995 -0.01024 -2.54280 D52 -3.11162 0.00426 0.00000 0.03105 0.03009 -3.08153 D53 0.01783 -0.01177 0.00000 0.03658 0.03584 0.05368 D54 -0.50205 -0.01919 0.00000 0.03459 0.03475 -0.46730 D55 1.19411 -0.02372 0.00000 -0.02515 -0.02448 1.16963 D56 0.05052 0.00369 0.00000 0.01654 0.01631 0.06683 D57 -2.45789 -0.00810 0.00000 -0.00222 -0.00213 -2.46001 D58 -3.11531 0.00444 0.00000 0.01831 0.01819 -3.09712 D59 0.65947 -0.00735 0.00000 -0.00046 -0.00025 0.65923 D60 -0.02429 -0.00100 0.00000 -0.00558 -0.00538 -0.02967 D61 3.13774 -0.00165 0.00000 -0.00722 -0.00711 3.13064 D62 2.33389 -0.02374 0.00000 -0.03609 -0.03626 2.29763 D63 -0.04919 -0.00548 0.00000 -0.01878 -0.01886 -0.06806 D64 -2.44146 0.01285 0.00000 0.02345 0.02269 -2.41877 D65 -1.49792 -0.03052 0.00000 -0.02418 -0.02396 -1.52188 D66 2.40218 -0.01225 0.00000 -0.00687 -0.00656 2.39562 D67 0.00992 0.00607 0.00000 0.03536 0.03499 0.04490 D68 -3.05531 0.02614 0.00000 0.02843 0.02852 -3.02679 D69 0.84186 0.02745 0.00000 0.01112 0.01109 0.85295 D70 -2.22732 -0.01002 0.00000 0.01437 0.01412 -2.21321 D71 0.90320 -0.00483 0.00000 0.01637 0.01636 0.91956 D72 0.03986 0.00498 0.00000 0.01685 0.01681 0.05667 D73 -3.11280 0.01017 0.00000 0.01884 0.01905 -3.09375 D74 2.55809 -0.01312 0.00000 -0.02930 -0.03005 2.52804 D75 -0.59457 -0.00793 0.00000 -0.02730 -0.02781 -0.62238 D76 0.87040 0.00493 0.00000 -0.03384 -0.03353 0.83686 D77 -0.99674 -0.03699 0.00000 -0.08468 -0.08317 -1.07991 D78 2.98271 -0.02322 0.00000 -0.04092 -0.04034 2.94237 D79 -0.01004 -0.00290 0.00000 -0.00733 -0.00748 -0.01752 D80 3.14115 -0.00743 0.00000 -0.00910 -0.00945 3.13170 Item Value Threshold Converged? Maximum Force 0.148166 0.000450 NO RMS Force 0.029249 0.000300 NO Maximum Displacement 0.125872 0.001800 NO RMS Displacement 0.033794 0.001200 NO Predicted change in Energy=-6.341996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579915 2.377400 0.593760 2 6 0 0.695660 3.009325 0.562433 3 6 0 1.713440 2.598338 1.787589 4 6 0 1.716878 1.204781 2.078241 5 6 0 0.619241 0.377833 1.246201 6 6 0 -0.555678 0.997163 0.908297 7 1 0 2.570207 2.882175 0.877363 8 1 0 0.586870 4.169907 0.496301 9 1 0 -1.519769 2.817343 0.237041 10 1 0 2.253231 0.965267 1.129244 11 1 0 2.315149 0.647646 2.599039 12 1 0 0.630499 -0.706938 1.432484 13 1 0 -1.504653 0.441539 0.866622 14 1 0 1.942956 3.036393 2.706690 15 6 0 0.235531 0.080416 -1.852626 16 6 0 1.041945 0.636281 -0.637599 17 6 0 1.100097 2.134313 -0.807365 18 6 0 0.374070 2.314563 -2.226882 19 8 0 -0.103469 1.106149 -2.753677 20 1 0 1.887089 0.001225 -0.259203 21 1 0 2.044193 2.866737 -0.613632 22 8 0 0.181314 3.323355 -2.880643 23 8 0 -0.114125 -1.048871 -2.145105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423868 0.000000 3 C 2.594902 1.644930 0.000000 4 C 2.975563 2.568450 1.423549 0.000000 5 C 2.421140 2.719949 2.533972 1.606530 0.000000 6 C 1.415830 2.394632 2.913041 2.564446 1.370468 7 H 3.202889 1.905066 1.281845 2.232472 3.195941 8 H 2.141019 1.167544 2.325170 3.545621 3.865646 9 H 1.097326 2.247413 3.592465 4.057864 3.397790 10 H 3.210541 2.631629 1.841660 1.116081 1.740310 11 H 3.923593 3.513976 2.196747 0.969308 2.186110 12 H 3.417851 3.817308 3.496242 2.291700 1.100708 13 H 2.162673 3.395207 3.981970 3.525453 2.158487 14 H 3.356132 2.480790 1.043704 1.949580 3.309561 15 C 3.453389 3.823969 4.666403 4.348598 3.136625 16 C 2.679211 2.681665 3.190942 2.855611 1.947864 17 C 2.201064 1.674981 2.706529 3.093731 2.744736 18 C 2.978264 2.892472 4.241512 4.644226 3.984135 19 O 3.612259 3.906056 5.113794 5.164380 4.129380 20 H 3.529853 3.338151 3.311270 2.634609 2.003874 21 H 2.929707 1.794993 2.438708 3.180473 3.418202 22 O 3.680459 3.495417 4.966432 5.606857 5.089078 23 O 4.411086 4.945247 5.666411 5.125248 3.751568 6 7 8 9 10 6 C 0.000000 7 H 3.650395 0.000000 8 H 3.397272 2.395222 0.000000 9 H 2.166359 4.140305 2.516857 0.000000 10 H 2.817765 1.959197 3.667027 4.296713 0.000000 11 H 3.349987 2.832373 4.451379 4.999322 1.504996 12 H 2.141437 4.117324 4.966081 4.298058 2.349783 13 H 1.100459 4.749874 4.290959 2.457854 3.803282 14 H 3.692675 1.940017 2.830132 4.258829 2.621864 15 C 3.014820 4.555591 4.729147 3.865044 3.707509 16 C 2.252206 3.110424 3.738895 3.476264 2.167298 17 C 2.641628 2.357717 2.471151 2.901898 2.539063 18 C 3.525524 3.844677 3.302016 3.148068 4.076202 19 O 3.691399 4.846366 4.519462 3.725384 4.544333 20 H 2.884798 3.171483 4.431621 4.447861 1.729515 21 H 3.545546 1.581137 2.248109 3.664411 2.587837 22 O 4.506705 4.474825 3.504978 3.587434 5.092407 23 O 3.701958 5.638623 5.891015 4.753743 4.514697 11 12 13 14 15 11 H 0.000000 12 H 2.456378 0.000000 13 H 4.199361 2.489594 0.000000 14 H 2.419964 4.166374 4.690963 0.000000 15 C 4.946098 3.401158 3.248533 5.695654 0.000000 16 C 3.478074 2.501753 2.964080 4.213862 1.560635 17 C 3.910258 3.648309 3.528802 3.724614 2.461410 18 C 5.462225 4.752492 4.075241 5.227101 2.269509 19 O 5.891647 4.620600 3.938476 6.142419 1.406749 20 H 2.961527 2.223132 3.600733 4.244042 2.296283 21 H 3.913953 4.353880 4.546102 3.326195 3.545412 22 O 6.460617 5.920143 5.018899 5.865494 3.402413 23 O 5.593428 3.670222 3.636673 6.667900 1.217823 16 17 18 19 20 16 C 0.000000 17 C 1.508743 0.000000 18 C 2.405932 1.604566 0.000000 19 O 2.451639 2.508749 1.402077 0.000000 20 H 1.122831 2.338783 3.393011 3.377215 0.000000 21 H 2.445406 1.210493 2.386794 3.505983 2.891619 22 O 3.604483 2.560559 1.217465 2.239023 4.562693 23 O 2.539450 3.660129 3.399663 2.239327 2.943499 21 22 23 21 H 0.000000 22 O 2.969538 0.000000 23 O 4.726069 4.443497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860504 0.624748 1.414841 2 6 0 1.261798 1.331191 0.245524 3 6 0 2.625644 0.768386 -0.481779 4 6 0 2.679240 -0.651763 -0.564223 5 6 0 1.470113 -1.380429 0.202587 6 6 0 0.944368 -0.785383 1.319589 7 1 0 2.025547 1.267505 -1.498582 8 1 0 1.357385 2.475049 0.459091 9 1 0 0.348698 1.062114 2.281380 10 1 0 1.875263 -0.679296 -1.337850 11 1 0 3.240260 -1.255724 -1.074169 12 1 0 1.475981 -2.478050 0.120416 13 1 0 0.570169 -1.382950 2.164514 14 1 0 3.630907 1.044648 -0.432366 15 6 0 -1.628715 -1.129943 -0.213271 16 6 0 -0.173593 -0.755691 -0.635331 17 6 0 -0.079322 0.748756 -0.571622 18 6 0 -1.590065 1.139183 -0.197650 19 8 0 -2.409608 0.019696 0.004628 20 1 0 0.303013 -1.394441 -1.426276 21 1 0 0.466903 1.491670 -1.355847 22 8 0 -2.100344 2.236244 -0.062398 23 8 0 -2.179292 -2.206547 -0.068767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3400671 0.7742616 0.5836553 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 465.5096903601 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.004532 -0.003826 -0.009902 Ang= -1.32 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) = 0.178783865803 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0038 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 -0.052747260 -0.072800212 0.047107473 2 6 -0.020922343 0.007634273 0.030151700 3 6 0.001955335 0.059157291 -0.123769684 4 6 -0.086541919 -0.040911512 -0.161975284 5 6 0.030712016 -0.004282424 0.026689981 6 6 -0.097814282 0.091895464 0.009696022 7 1 -0.005591435 -0.010251283 0.067249948 8 1 0.014821850 -0.033257672 -0.006584323 9 1 0.003827044 0.005170529 0.003153695 10 1 0.053932599 -0.011527239 -0.023201909 11 1 0.053201800 -0.055443402 0.108368716 12 1 0.002885294 -0.001402931 0.000871521 13 1 0.000002626 -0.002388404 -0.001797971 14 1 -0.008349940 0.051863812 0.029526810 15 6 0.019063984 0.019101834 0.042764815 16 6 0.021081897 -0.002349746 -0.012289366 17 6 0.042935681 0.030472673 -0.022764200 18 6 0.013400638 0.003846876 0.051731518 19 8 0.017391995 0.005198302 0.025455217 20 1 0.004330420 0.006095913 -0.037127956 21 1 -0.009354688 -0.045223657 -0.050849584 22 8 0.001186753 -0.001659493 -0.001493551 23 8 0.000591935 0.001061009 -0.000913586 ------------------------------------------------------------------- Cartesian Forces: Max 0.161975284 RMS 0.043924355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122929695 RMS 0.024884451 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 --- -0.07209 -0.01354 -0.00163 -0.00057 0.00499 Eigenvalues --- 0.00526 0.00609 0.00903 0.01126 0.01312 Eigenvalues --- 0.01435 0.01534 0.01697 0.01968 0.02147 Eigenvalues --- 0.02381 0.02705 0.02998 0.03158 0.03393 Eigenvalues --- 0.03583 0.04147 0.04326 0.04616 0.04777 Eigenvalues --- 0.05128 0.05939 0.06659 0.06945 0.07868 Eigenvalues --- 0.08879 0.09221 0.10304 0.10862 0.11152 Eigenvalues --- 0.11359 0.12384 0.12716 0.15078 0.15882 Eigenvalues --- 0.17170 0.17419 0.19255 0.20536 0.23898 Eigenvalues --- 0.24564 0.27340 0.28735 0.33363 0.35290 Eigenvalues --- 0.35958 0.36465 0.36673 0.43485 0.48413 Eigenvalues --- 0.51595 0.56640 0.64579 0.68189 0.73757 Eigenvalues --- 0.93200 1.17499 1.18371 Eigenvectors required to have negative eigenvalues: R10 R6 D65 D43 D50 1 0.30957 -0.23541 -0.22650 -0.20926 0.19389 D66 D69 D41 R17 D48 1 -0.19311 0.18561 -0.17913 -0.17815 -0.16979 RFO step: Lambda0=3.320372650D-02 Lambda=-1.82076285D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.05353217 RMS(Int)= 0.00189121 Iteration 2 RMS(Cart)= 0.00207742 RMS(Int)= 0.00085618 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00085618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69072 0.06739 0.00000 0.02772 0.02748 2.71820 R2 2.67553 -0.06458 0.00000 -0.03232 -0.03337 2.64216 R3 2.07365 -0.00223 0.00000 -0.00232 -0.00232 2.07133 R4 3.10847 -0.04588 0.00000 -0.04793 -0.04780 3.06066 R5 2.20634 -0.03407 0.00000 -0.03479 -0.03479 2.17155 R6 3.16526 0.02316 0.00000 -0.03699 -0.03665 3.12861 R7 2.69012 0.06748 0.00000 0.04553 0.04628 2.73639 R8 2.42234 -0.04280 0.00000 -0.07585 -0.07597 2.34637 R9 1.97231 0.04593 0.00000 0.03092 0.03092 2.00323 R10 3.03590 -0.00885 0.00000 -0.12603 -0.12630 2.90960 R11 2.10909 0.04689 0.00000 0.03662 0.03636 2.14545 R12 1.83173 0.12293 0.00000 0.06566 0.06566 1.89739 R13 2.58981 0.07085 0.00000 0.01527 0.01442 2.60423 R14 2.08004 0.00156 0.00000 -0.00539 -0.00539 2.07465 R15 2.07957 0.00127 0.00000 0.00326 0.00326 2.08283 R16 2.98792 0.00595 0.00000 0.04365 0.04327 3.03119 R17 3.26831 -0.02187 0.00000 0.06952 0.07020 3.33851 R18 2.94917 -0.05968 0.00000 -0.08258 -0.08244 2.86673 R19 2.65837 -0.01502 0.00000 0.00246 0.00239 2.66076 R20 2.30135 -0.00093 0.00000 0.00289 0.00289 2.30424 R21 2.85111 -0.00374 0.00000 -0.04427 -0.04393 2.80718 R22 2.12184 -0.02594 0.00000 -0.02972 -0.02841 2.09344 R23 3.03219 -0.06604 0.00000 -0.06383 -0.06388 2.96831 R24 2.28750 -0.04597 0.00000 -0.04604 -0.04632 2.24118 R25 2.64954 -0.02002 0.00000 -0.01012 -0.01030 2.63924 R26 2.30068 -0.00076 0.00000 0.00187 0.00187 2.30255 A1 2.00667 0.02475 0.00000 0.00176 0.00163 2.00830 A2 2.19224 -0.01554 0.00000 -0.01241 -0.01221 2.18003 A3 2.06886 -0.00910 0.00000 0.00809 0.00791 2.07677 A4 2.01200 -0.01021 0.00000 -0.01778 -0.01776 1.99424 A5 1.93792 -0.01727 0.00000 0.00653 0.00628 1.94420 A6 1.57325 0.05862 0.00000 0.05607 0.05757 1.63082 A7 1.92645 0.01046 0.00000 -0.00439 -0.00411 1.92234 A8 1.90623 -0.02460 0.00000 0.00066 -0.00140 1.90483 A9 2.08916 -0.01249 0.00000 -0.03455 -0.03457 2.05459 A10 1.98030 -0.01204 0.00000 0.00047 -0.00026 1.98004 A11 1.39931 0.03003 0.00000 0.05468 0.05439 1.45370 A12 2.32827 -0.02360 0.00000 -0.05219 -0.05130 2.27697 A13 1.93921 -0.00584 0.00000 -0.00873 -0.00901 1.93020 A14 1.80343 0.02683 0.00000 0.02877 0.02820 1.83163 A15 1.96644 -0.01795 0.00000 -0.01978 -0.01877 1.94767 A16 1.97850 0.00339 0.00000 0.01752 0.01812 1.99662 A17 1.60844 -0.01380 0.00000 0.00720 0.00653 1.61497 A18 2.31021 -0.01051 0.00000 -0.03091 -0.03175 2.27846 A19 1.34642 0.06520 0.00000 0.03991 0.03843 1.38485 A20 1.98680 0.01227 0.00000 0.02035 0.01901 2.00581 A21 1.60770 -0.00130 0.00000 0.01377 0.01525 1.62295 A22 2.07239 -0.00746 0.00000 0.01152 0.01038 2.08277 A23 1.99616 0.00003 0.00000 0.03597 0.03438 2.03054 A24 2.08963 0.00201 0.00000 0.00322 0.00063 2.09026 A25 2.10598 -0.01463 0.00000 0.01268 0.01206 2.11804 A26 2.05899 0.00888 0.00000 -0.00156 -0.00134 2.05765 A27 2.11819 0.00568 0.00000 -0.01102 -0.01078 2.10741 A28 2.03207 -0.00503 0.00000 -0.00226 -0.00259 2.02948 A29 2.34689 0.00974 0.00000 0.02567 0.02189 2.36878 A30 1.94280 -0.00379 0.00000 -0.01142 -0.01135 1.93145 A31 2.29913 0.00288 0.00000 0.01750 0.01743 2.31655 A32 2.04106 0.00092 0.00000 -0.00583 -0.00591 2.03515 A33 1.86081 -0.00513 0.00000 0.01397 0.01379 1.87459 A34 2.03740 -0.01318 0.00000 0.00223 0.00135 2.03875 A35 2.17789 0.01957 0.00000 0.02994 0.02831 2.20619 A36 2.00134 0.01629 0.00000 0.01554 0.01580 2.01714 A37 2.15982 -0.02890 0.00000 -0.03232 -0.03238 2.12744 A38 1.30917 0.01940 0.00000 0.05730 0.05802 1.36719 A39 1.76567 0.01082 0.00000 0.01076 0.01114 1.77681 A40 2.23042 -0.01350 0.00000 -0.03329 -0.03528 2.19514 A41 2.01143 -0.00936 0.00000 -0.01878 -0.01872 1.99271 A42 1.97109 -0.01010 0.00000 -0.01499 -0.01515 1.95594 A43 2.26500 0.00666 0.00000 0.01109 0.01115 2.27616 A44 2.04706 0.00348 0.00000 0.00396 0.00402 2.05109 A45 1.88147 0.00784 0.00000 0.00022 -0.00008 1.88139 A46 1.68568 -0.03095 0.00000 0.03339 0.03228 1.71796 A47 2.00016 -0.01145 0.00000 -0.02568 -0.02720 1.97297 D1 -0.74972 -0.01185 0.00000 -0.01302 -0.01264 -0.76236 D2 -2.95676 -0.00281 0.00000 0.00206 0.00212 -2.95463 D3 1.19493 -0.01157 0.00000 0.01288 0.01127 1.20620 D4 2.58348 -0.01203 0.00000 0.00165 0.00193 2.58541 D5 0.37644 -0.00298 0.00000 0.01673 0.01669 0.39313 D6 -1.75506 -0.01175 0.00000 0.02755 0.02584 -1.72922 D7 0.07825 -0.01586 0.00000 0.06531 0.06453 0.14278 D8 -3.05717 -0.00233 0.00000 0.04558 0.04489 -3.01228 D9 3.04268 -0.01681 0.00000 0.04939 0.04856 3.09124 D10 -0.09274 -0.00327 0.00000 0.02966 0.02893 -0.06382 D11 0.75020 0.02046 0.00000 -0.02149 -0.02143 0.72877 D12 2.65017 0.02651 0.00000 -0.00919 -0.00901 2.64116 D13 -1.67830 0.02549 0.00000 0.00507 0.00412 -1.67419 D14 2.96307 -0.00255 0.00000 -0.03085 -0.03058 2.93249 D15 -1.42014 0.00350 0.00000 -0.01855 -0.01817 -1.43831 D16 0.53457 0.00248 0.00000 -0.00429 -0.00504 0.52953 D17 -0.98890 -0.03150 0.00000 -0.08075 -0.08116 -1.07006 D18 0.91107 -0.02545 0.00000 -0.06844 -0.06874 0.84233 D19 2.86578 -0.02648 0.00000 -0.05419 -0.05561 2.81017 D20 -1.01601 -0.00450 0.00000 0.03756 0.03653 -0.97948 D21 1.15297 0.00155 0.00000 0.03922 0.03866 1.19163 D22 3.08360 0.00318 0.00000 0.05288 0.05139 3.13500 D23 1.02501 0.00310 0.00000 0.04058 0.04046 1.06547 D24 -3.08920 0.00915 0.00000 0.04223 0.04259 -3.04661 D25 -1.15856 0.01078 0.00000 0.05590 0.05532 -1.10324 D26 -3.01433 -0.01764 0.00000 0.00372 0.00355 -3.01078 D27 -0.84536 -0.01159 0.00000 0.00537 0.00568 -0.83967 D28 1.08528 -0.00996 0.00000 0.01903 0.01841 1.10370 D29 -0.10208 -0.02640 0.00000 0.00655 0.00620 -0.09588 D30 1.24047 0.03853 0.00000 0.05214 0.05026 1.29072 D31 2.89568 0.02288 0.00000 0.07390 0.07253 2.96820 D32 -1.64101 -0.05405 0.00000 -0.05293 -0.05258 -1.69360 D33 -0.29847 0.01088 0.00000 -0.00734 -0.00853 -0.30700 D34 1.35674 -0.00477 0.00000 0.01442 0.01374 1.37048 D35 2.52919 -0.04570 0.00000 -0.04209 -0.04231 2.48688 D36 -2.41145 0.01923 0.00000 0.00351 0.00175 -2.40971 D37 -0.75625 0.00358 0.00000 0.02527 0.02402 -0.73223 D38 -0.34689 0.00092 0.00000 0.03880 0.03898 -0.30791 D39 1.59892 -0.00138 0.00000 0.05856 0.05789 1.65680 D40 -2.67004 0.01720 0.00000 0.07655 0.07562 -2.59442 D41 -0.55187 0.00481 0.00000 0.02892 0.02932 -0.52255 D42 3.10678 0.01438 0.00000 -0.06840 -0.06910 3.03768 D43 -2.06611 -0.00795 0.00000 0.00752 0.00877 -2.05735 D44 1.59254 0.00163 0.00000 -0.08980 -0.08966 1.50288 D45 2.70577 -0.03311 0.00000 -0.02096 -0.02179 2.68398 D46 0.08124 -0.02353 0.00000 -0.11827 -0.12021 -0.03898 D47 -2.09165 -0.00983 0.00000 0.14224 0.14222 -1.94943 D48 -0.11109 -0.00692 0.00000 0.15625 0.15756 0.04646 D49 1.87817 0.00201 0.00000 0.17150 0.17208 2.05025 D50 0.60517 0.01473 0.00000 -0.06814 -0.06835 0.53682 D51 -2.54280 0.00074 0.00000 -0.04769 -0.04812 -2.59093 D52 -3.08153 0.00383 0.00000 0.04440 0.04369 -3.03785 D53 0.05368 -0.01016 0.00000 0.06485 0.06391 0.11759 D54 -0.46730 -0.01419 0.00000 -0.00715 -0.00677 -0.47407 D55 1.16963 -0.02041 0.00000 -0.10622 -0.10740 1.06223 D56 0.06683 0.00290 0.00000 0.01733 0.01721 0.08404 D57 -2.46001 -0.00680 0.00000 -0.05335 -0.05295 -2.51297 D58 -3.09712 0.00352 0.00000 0.03095 0.03086 -3.06626 D59 0.65923 -0.00618 0.00000 -0.03973 -0.03930 0.61993 D60 -0.02967 -0.00090 0.00000 -0.00902 -0.00880 -0.03847 D61 3.13064 -0.00146 0.00000 -0.02078 -0.02037 3.11027 D62 2.29763 -0.02184 0.00000 -0.04002 -0.03998 2.25765 D63 -0.06806 -0.00484 0.00000 -0.01785 -0.01823 -0.08628 D64 -2.41877 0.01071 0.00000 0.03389 0.03259 -2.38618 D65 -1.52188 -0.02706 0.00000 0.02475 0.02595 -1.49593 D66 2.39562 -0.01006 0.00000 0.04692 0.04770 2.44332 D67 0.04490 0.00549 0.00000 0.09866 0.09852 0.14343 D68 -3.02679 0.02122 0.00000 0.06212 0.06223 -2.96455 D69 0.85295 0.02248 0.00000 -0.01383 -0.01451 0.83843 D70 -2.21321 -0.00713 0.00000 0.00497 0.00457 -2.20863 D71 0.91956 -0.00257 0.00000 0.01402 0.01389 0.93345 D72 0.05667 0.00413 0.00000 0.01227 0.01236 0.06903 D73 -3.09375 0.00870 0.00000 0.02132 0.02167 -3.07207 D74 2.52804 -0.01285 0.00000 -0.04174 -0.04256 2.48548 D75 -0.62238 -0.00829 0.00000 -0.03269 -0.03325 -0.65562 D76 0.83686 0.00249 0.00000 -0.02676 -0.02686 0.81000 D77 -1.07991 -0.03231 0.00000 -0.08830 -0.08641 -1.16632 D78 2.94237 -0.02162 0.00000 -0.03959 -0.03951 2.90286 D79 -0.01752 -0.00249 0.00000 -0.00226 -0.00250 -0.02002 D80 3.13170 -0.00646 0.00000 -0.01015 -0.01055 3.12115 Item Value Threshold Converged? Maximum Force 0.122930 0.000450 NO RMS Force 0.024884 0.000300 NO Maximum Displacement 0.208842 0.001800 NO RMS Displacement 0.053497 0.001200 NO Predicted change in Energy=-6.738800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599951 2.336250 0.621980 2 6 0 0.684296 2.976664 0.523997 3 6 0 1.706430 2.605352 1.724240 4 6 0 1.686435 1.203116 2.085000 5 6 0 0.612516 0.374284 1.356715 6 6 0 -0.561824 0.982371 0.969022 7 1 0 2.570680 2.821478 0.859346 8 1 0 0.578095 4.117282 0.433337 9 1 0 -1.544833 2.768942 0.273540 10 1 0 2.252956 0.902266 1.148252 11 1 0 2.293659 0.674891 2.685316 12 1 0 0.633837 -0.709747 1.529087 13 1 0 -1.506044 0.414773 0.935930 14 1 0 1.921812 3.116941 2.627361 15 6 0 0.264119 0.123843 -1.883401 16 6 0 1.067979 0.653085 -0.710784 17 6 0 1.112730 2.132751 -0.834393 18 6 0 0.397156 2.361744 -2.213817 19 8 0 -0.083217 1.169494 -2.760025 20 1 0 1.875437 0.000948 -0.323553 21 1 0 2.068388 2.814101 -0.663998 22 8 0 0.210672 3.386219 -2.846516 23 8 0 -0.110569 -0.994709 -2.192061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438409 0.000000 3 C 2.570367 1.619634 0.000000 4 C 2.941424 2.566414 1.448037 0.000000 5 C 2.420583 2.733304 2.511849 1.539695 0.000000 6 C 1.398170 2.393338 2.889533 2.519683 1.378097 7 H 3.216317 1.922235 1.241644 2.214319 3.173411 8 H 2.143701 1.149133 2.285936 3.528281 3.855366 9 H 1.096100 2.252752 3.563987 4.021727 3.400267 10 H 3.236102 2.674606 1.879084 1.135321 1.735876 11 H 3.923066 3.543939 2.234991 1.004053 2.163743 12 H 3.409277 3.821306 3.489760 2.253009 1.097857 13 H 2.147473 3.395668 3.967374 3.483356 2.160323 14 H 3.315165 2.444436 1.060066 2.003068 3.294080 15 C 3.452288 3.756421 4.610122 4.351553 3.268402 16 C 2.718694 2.659120 3.185641 2.915721 2.135352 17 C 2.257368 1.655587 2.668789 3.117084 2.853660 18 C 3.006097 2.820674 4.157143 4.635136 4.092075 19 O 3.614733 3.826191 5.037177 5.158203 4.250171 20 H 3.532027 3.315425 3.317369 2.698529 2.134865 21 H 3.000352 1.831248 2.424514 3.209072 3.486481 22 O 3.713491 3.428180 4.872254 5.591392 5.186558 23 O 4.387894 4.876534 5.621329 5.133508 3.871796 6 7 8 9 10 6 C 0.000000 7 H 3.634133 0.000000 8 H 3.378467 2.414744 0.000000 9 H 2.154493 4.157328 2.519996 0.000000 10 H 2.821618 1.966670 3.694942 4.321205 0.000000 11 H 3.345742 2.831738 4.456975 4.993569 1.554324 12 H 2.146286 4.082825 4.950150 4.292352 2.316283 13 H 1.102186 4.734741 4.278412 2.445890 3.796421 14 H 3.670821 1.906359 2.760435 4.204665 2.683692 15 C 3.091208 4.485546 4.627462 3.862803 3.708414 16 C 2.363564 3.070073 3.680986 3.503218 2.218621 17 C 2.716580 2.338528 2.414815 2.948711 2.597131 18 C 3.598996 3.792083 3.181521 3.181836 4.108233 19 O 3.764288 4.782475 4.395947 3.727877 4.561112 20 H 2.928170 3.136559 4.381801 4.440333 1.766665 21 H 3.597221 1.604035 2.263492 3.733146 2.640725 22 O 4.575321 4.429671 3.380368 3.632847 5.128267 23 O 3.755652 5.573461 5.787869 4.722433 4.510261 11 12 13 14 15 11 H 0.000000 12 H 2.451346 0.000000 13 H 4.191152 2.489071 0.000000 14 H 2.470877 4.184331 4.681116 0.000000 15 C 5.029499 3.532228 3.341668 5.661586 0.000000 16 C 3.610577 2.657595 3.064972 4.235898 1.517009 17 C 3.988521 3.727623 3.597703 3.688764 2.419973 18 C 5.517581 4.847619 4.163385 5.131462 2.266070 19 O 5.962039 4.737319 4.031640 6.069318 1.408011 20 H 3.111656 2.340712 3.632074 4.291789 2.246013 21 H 3.980561 4.391476 4.592723 3.308510 3.461187 22 O 6.503176 6.008487 5.107201 5.741415 3.401991 23 O 5.688293 3.805560 3.703825 6.653049 1.219353 16 17 18 19 20 16 C 0.000000 17 C 1.485495 0.000000 18 C 2.372473 1.570763 0.000000 19 O 2.406516 2.462969 1.396625 0.000000 20 H 1.107799 2.321048 3.366269 3.337397 0.000000 21 H 2.381806 1.185982 2.323700 3.424539 2.840240 22 O 3.573003 2.536441 1.218456 2.237795 4.538375 23 O 2.509657 3.622255 3.394707 2.237656 2.902908 21 22 23 21 H 0.000000 22 O 2.922638 0.000000 23 O 4.646489 4.441176 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873834 0.574498 1.435519 2 6 0 1.170956 1.330887 0.248668 3 6 0 2.525861 0.872248 -0.511000 4 6 0 2.690917 -0.564814 -0.577477 5 6 0 1.625901 -1.363773 0.195872 6 6 0 1.045853 -0.807852 1.315536 7 1 0 1.930009 1.290378 -1.516887 8 1 0 1.202189 2.458624 0.467166 9 1 0 0.364859 0.971593 2.321350 10 1 0 1.888635 -0.670642 -1.373780 11 1 0 3.348515 -1.123200 -1.091182 12 1 0 1.659910 -2.455461 0.084738 13 1 0 0.714029 -1.443363 2.152694 14 1 0 3.511446 1.258226 -0.452824 15 6 0 -1.607208 -1.151082 -0.233343 16 6 0 -0.217854 -0.737590 -0.680596 17 6 0 -0.138983 0.742041 -0.574914 18 6 0 -1.610148 1.114079 -0.169258 19 8 0 -2.402425 -0.018979 0.028322 20 1 0 0.267490 -1.368512 -1.451048 21 1 0 0.342076 1.469817 -1.378331 22 8 0 -2.134481 2.202383 -0.010182 23 8 0 -2.136085 -2.238318 -0.075133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3351062 0.7724018 0.5847364 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 465.3738162732 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.008543 -0.006095 -0.013530 Ang= -1.96 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) = 0.114023933456 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0024 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 -0.031727006 -0.046923856 0.036809056 2 6 -0.028419834 -0.000654698 0.028801445 3 6 0.005198593 0.037823372 -0.098877752 4 6 -0.048153700 -0.040881358 -0.137149442 5 6 0.008823445 0.001047494 0.026493616 6 6 -0.071229245 0.059394422 0.004831823 7 1 -0.001512536 -0.005736831 0.058864347 8 1 0.011675672 -0.023160744 -0.006324293 9 1 0.002948472 0.005756613 0.001794409 10 1 0.045429038 -0.011193696 -0.014028697 11 1 0.032785054 -0.027551214 0.087230991 12 1 0.003075653 -0.003110242 -0.001082919 13 1 0.000867066 -0.003251336 -0.002527004 14 1 -0.010493872 0.041299869 0.017486339 15 6 0.012625459 0.010378904 0.031879646 16 6 0.013273923 -0.004182427 -0.004847053 17 6 0.037410252 0.033546882 -0.009110200 18 6 0.008211570 0.004909943 0.039231591 19 8 0.010213316 0.004173776 0.014061730 20 1 0.003768820 0.005323558 -0.023884495 21 1 -0.004866383 -0.036134628 -0.045125531 22 8 0.000337043 -0.000487304 -0.002217039 23 8 -0.000240801 -0.000386498 -0.002310570 ------------------------------------------------------------------- Cartesian Forces: Max 0.137149442 RMS 0.033608107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086476812 RMS 0.018021951 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 --- -0.06794 -0.01165 -0.00253 -0.00055 0.00494 Eigenvalues --- 0.00522 0.00610 0.00902 0.01130 0.01318 Eigenvalues --- 0.01435 0.01531 0.01693 0.01944 0.02132 Eigenvalues --- 0.02363 0.02719 0.03055 0.03179 0.03369 Eigenvalues --- 0.03607 0.04113 0.04380 0.04622 0.04784 Eigenvalues --- 0.05263 0.05897 0.06674 0.06958 0.07947 Eigenvalues --- 0.08850 0.09201 0.10310 0.10934 0.11169 Eigenvalues --- 0.11373 0.12383 0.13090 0.15202 0.15866 Eigenvalues --- 0.17156 0.17957 0.19305 0.20530 0.23905 Eigenvalues --- 0.24851 0.27373 0.28926 0.33369 0.35287 Eigenvalues --- 0.35962 0.36472 0.36686 0.43715 0.48400 Eigenvalues --- 0.51776 0.56491 0.64562 0.68073 0.73723 Eigenvalues --- 0.92814 1.17499 1.18389 Eigenvectors required to have negative eigenvalues: R10 R6 D65 D43 D69 1 -0.26805 0.26414 0.23376 0.21856 -0.19954 D66 D50 D41 D45 R17 1 0.19782 -0.19673 0.18812 0.17894 0.16427 RFO step: Lambda0=2.985090541D-02 Lambda=-1.23277332D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05881034 RMS(Int)= 0.00339755 Iteration 2 RMS(Cart)= 0.00281528 RMS(Int)= 0.00128808 Iteration 3 RMS(Cart)= 0.00001920 RMS(Int)= 0.00128799 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71820 0.04514 0.00000 0.01609 0.01574 2.73394 R2 2.64216 -0.04098 0.00000 -0.01513 -0.01625 2.62590 R3 2.07133 -0.00084 0.00000 -0.00049 -0.00049 2.07084 R4 3.06066 -0.03632 0.00000 -0.06093 -0.06113 2.99954 R5 2.17155 -0.02357 0.00000 -0.02866 -0.02866 2.14289 R6 3.12861 0.01333 0.00000 -0.02324 -0.02344 3.10516 R7 2.73639 0.04737 0.00000 0.04441 0.04658 2.78298 R8 2.34637 -0.03245 0.00000 -0.07635 -0.07669 2.26968 R9 2.00323 0.03270 0.00000 0.03338 0.03338 2.03662 R10 2.90960 -0.00059 0.00000 -0.06374 -0.06382 2.84578 R11 2.14545 0.03307 0.00000 0.03807 0.03846 2.18391 R12 1.89739 0.08648 0.00000 0.06822 0.06822 1.96561 R13 2.60423 0.04753 0.00000 0.00536 0.00451 2.60873 R14 2.07465 0.00296 0.00000 -0.00145 -0.00145 2.07320 R15 2.08283 0.00101 0.00000 0.00243 0.00243 2.08526 R16 3.03119 0.00826 0.00000 0.06304 0.06215 3.09334 R17 3.33851 -0.01694 0.00000 0.01163 0.01385 3.35236 R18 2.86673 -0.03770 0.00000 -0.05750 -0.05717 2.80956 R19 2.66076 -0.00595 0.00000 0.01154 0.01171 2.67246 R20 2.30424 0.00101 0.00000 0.00350 0.00350 2.30775 R21 2.80718 0.00180 0.00000 -0.04447 -0.04578 2.76140 R22 2.09344 -0.01544 0.00000 -0.02886 -0.02788 2.06556 R23 2.96831 -0.04558 0.00000 -0.02973 -0.03007 2.93824 R24 2.24118 -0.03275 0.00000 -0.04277 -0.04339 2.19779 R25 2.63924 -0.01152 0.00000 -0.01103 -0.01127 2.62797 R26 2.30255 0.00069 0.00000 0.00206 0.00206 2.30460 A1 2.00830 0.01833 0.00000 0.00703 0.00676 2.01506 A2 2.18003 -0.01295 0.00000 -0.01942 -0.01911 2.16092 A3 2.07677 -0.00545 0.00000 0.01116 0.01113 2.08791 A4 1.99424 -0.00401 0.00000 0.00704 0.00672 2.00096 A5 1.94420 -0.01211 0.00000 0.00562 0.00531 1.94951 A6 1.63082 0.04064 0.00000 0.04860 0.05071 1.68153 A7 1.92234 0.00637 0.00000 -0.00690 -0.00618 1.91616 A8 1.90483 -0.01948 0.00000 -0.01296 -0.01607 1.88876 A9 2.05459 -0.00866 0.00000 -0.03493 -0.03542 2.01917 A10 1.98004 -0.00898 0.00000 0.00912 0.00816 1.98820 A11 1.45370 0.02662 0.00000 0.07600 0.07620 1.52989 A12 2.27697 -0.02064 0.00000 -0.07732 -0.07621 2.20076 A13 1.93020 -0.00654 0.00000 -0.01861 -0.01920 1.91100 A14 1.83163 0.02153 0.00000 0.03833 0.03744 1.86907 A15 1.94767 -0.01371 0.00000 -0.02472 -0.02305 1.92462 A16 1.99662 0.00293 0.00000 0.00514 0.00482 2.00143 A17 1.61497 -0.00969 0.00000 0.02678 0.02850 1.64347 A18 2.27846 -0.01002 0.00000 -0.01949 -0.02240 2.25606 A19 1.38485 0.05004 0.00000 0.06270 0.05991 1.44476 A20 2.00581 0.00945 0.00000 0.02198 0.01885 2.02467 A21 1.62295 -0.00029 0.00000 0.02149 0.02238 1.64533 A22 2.08277 -0.00440 0.00000 0.02781 0.02570 2.10848 A23 2.03054 0.00097 0.00000 0.01761 0.01478 2.04532 A24 2.09026 0.00098 0.00000 0.00509 0.00170 2.09195 A25 2.11804 -0.01241 0.00000 0.00558 0.00481 2.12285 A26 2.05765 0.00862 0.00000 0.00286 0.00310 2.06075 A27 2.10741 0.00390 0.00000 -0.00871 -0.00841 2.09900 A28 2.02948 -0.00647 0.00000 -0.01444 -0.01482 2.01466 A29 2.36878 0.00080 0.00000 -0.02903 -0.03276 2.33601 A30 1.93145 -0.00281 0.00000 -0.00915 -0.00891 1.92254 A31 2.31655 0.00353 0.00000 0.02093 0.02070 2.33726 A32 2.03515 -0.00072 0.00000 -0.01162 -0.01183 2.02333 A33 1.87459 -0.00550 0.00000 0.01274 0.01203 1.88663 A34 2.03875 -0.00822 0.00000 0.01024 0.00794 2.04668 A35 2.20619 0.01457 0.00000 0.04660 0.04152 2.24772 A36 2.01714 0.00996 0.00000 0.01086 0.01041 2.02755 A37 2.12744 -0.02336 0.00000 -0.03367 -0.03417 2.09327 A38 1.36719 0.01864 0.00000 0.07174 0.07317 1.44035 A39 1.77681 0.01007 0.00000 0.01221 0.01352 1.79033 A40 2.19514 -0.01239 0.00000 -0.03778 -0.04083 2.15431 A41 1.99271 -0.00719 0.00000 -0.02419 -0.02405 1.96866 A42 1.95594 -0.00784 0.00000 -0.01592 -0.01658 1.93936 A43 2.27616 0.00585 0.00000 0.00903 0.00933 2.28549 A44 2.05109 0.00199 0.00000 0.00689 0.00719 2.05828 A45 1.88139 0.00580 0.00000 0.00108 0.00081 1.88221 A46 1.71796 -0.02226 0.00000 0.08755 0.08706 1.80502 A47 1.97297 -0.01105 0.00000 -0.03750 -0.04012 1.93285 D1 -0.76236 -0.00890 0.00000 0.01055 0.01102 -0.75134 D2 -2.95463 -0.00423 0.00000 0.00958 0.00953 -2.94511 D3 1.20620 -0.01097 0.00000 0.02274 0.02162 1.22782 D4 2.58541 -0.00825 0.00000 0.01584 0.01612 2.60153 D5 0.39313 -0.00357 0.00000 0.01487 0.01463 0.40776 D6 -1.72922 -0.01031 0.00000 0.02802 0.02672 -1.70250 D7 0.14278 -0.01139 0.00000 0.06212 0.06132 0.20409 D8 -3.01228 -0.00147 0.00000 0.03909 0.03829 -2.97398 D9 3.09124 -0.01318 0.00000 0.05332 0.05264 -3.13931 D10 -0.06382 -0.00326 0.00000 0.03028 0.02961 -0.03421 D11 0.72877 0.01362 0.00000 -0.03643 -0.03687 0.69190 D12 2.64116 0.01737 0.00000 -0.02465 -0.02390 2.61726 D13 -1.67419 0.01763 0.00000 -0.00888 -0.01017 -1.68436 D14 2.93249 -0.00060 0.00000 -0.02904 -0.02955 2.90293 D15 -1.43831 0.00315 0.00000 -0.01725 -0.01659 -1.45490 D16 0.52953 0.00341 0.00000 -0.00148 -0.00286 0.52667 D17 -1.07006 -0.02230 0.00000 -0.09046 -0.09160 -1.16166 D18 0.84233 -0.01856 0.00000 -0.07868 -0.07863 0.76370 D19 2.81017 -0.01830 0.00000 -0.06291 -0.06490 2.74526 D20 -0.97948 -0.00380 0.00000 0.02508 0.02366 -0.95582 D21 1.19163 -0.00093 0.00000 0.02186 0.02135 1.21298 D22 3.13500 0.00104 0.00000 0.03479 0.03358 -3.11461 D23 1.06547 0.00417 0.00000 0.05000 0.04825 1.11372 D24 -3.04661 0.00704 0.00000 0.04678 0.04594 -3.00067 D25 -1.10324 0.00901 0.00000 0.05971 0.05818 -1.04506 D26 -3.01078 -0.01176 0.00000 -0.00004 -0.00093 -3.01171 D27 -0.83967 -0.00889 0.00000 -0.00326 -0.00324 -0.84291 D28 1.10370 -0.00692 0.00000 0.00967 0.00899 1.11269 D29 -0.09588 -0.01955 0.00000 -0.00986 -0.00987 -0.10574 D30 1.29072 0.03092 0.00000 0.07097 0.06888 1.35960 D31 2.96820 0.02079 0.00000 0.11991 0.11877 3.08698 D32 -1.69360 -0.04397 0.00000 -0.09305 -0.09269 -1.78628 D33 -0.30700 0.00651 0.00000 -0.01223 -0.01394 -0.32094 D34 1.37048 -0.00362 0.00000 0.03672 0.03596 1.40644 D35 2.48688 -0.03690 0.00000 -0.07641 -0.07672 2.41016 D36 -2.40971 0.01357 0.00000 0.00441 0.00202 -2.40768 D37 -0.73223 0.00344 0.00000 0.05336 0.05192 -0.68030 D38 -0.30791 0.00134 0.00000 0.04431 0.04459 -0.26332 D39 1.65680 0.00109 0.00000 0.08072 0.07962 1.73642 D40 -2.59442 0.01522 0.00000 0.10130 0.09991 -2.49451 D41 -0.52255 0.00520 0.00000 0.07386 0.07490 -0.44765 D42 3.03768 0.01104 0.00000 -0.05298 -0.05281 2.98488 D43 -2.05735 -0.00642 0.00000 0.01612 0.01657 -2.04078 D44 1.50288 -0.00058 0.00000 -0.11072 -0.11114 1.39175 D45 2.68398 -0.02773 0.00000 -0.03303 -0.03407 2.64991 D46 -0.03898 -0.02189 0.00000 -0.15988 -0.16178 -0.20076 D47 -1.94943 -0.00567 0.00000 0.18286 0.18137 -1.76806 D48 0.04646 -0.00272 0.00000 0.18080 0.18166 0.22812 D49 2.05025 0.00548 0.00000 0.19738 0.19729 2.24754 D50 0.53682 0.00801 0.00000 -0.10782 -0.10834 0.42848 D51 -2.59093 -0.00222 0.00000 -0.08422 -0.08491 -2.67584 D52 -3.03785 0.00190 0.00000 0.02667 0.02611 -3.01174 D53 0.11759 -0.00833 0.00000 0.05027 0.04954 0.16713 D54 -0.47407 -0.00712 0.00000 -0.01234 -0.01174 -0.48581 D55 1.06223 -0.01345 0.00000 -0.08495 -0.08600 0.97622 D56 0.08404 0.00147 0.00000 -0.00618 -0.00617 0.07786 D57 -2.51297 -0.00506 0.00000 -0.12496 -0.12272 -2.63569 D58 -3.06626 0.00196 0.00000 0.01655 0.01590 -3.05036 D59 0.61993 -0.00456 0.00000 -0.10223 -0.10065 0.51928 D60 -0.03847 -0.00059 0.00000 -0.00082 -0.00064 -0.03911 D61 3.11027 -0.00102 0.00000 -0.01967 -0.01850 3.09177 D62 2.25765 -0.01823 0.00000 -0.01795 -0.01796 2.23969 D63 -0.08628 -0.00318 0.00000 0.00840 0.00830 -0.07798 D64 -2.38618 0.00774 0.00000 0.06648 0.06482 -2.32136 D65 -1.49593 -0.02112 0.00000 0.09921 0.10094 -1.39498 D66 2.44332 -0.00608 0.00000 0.12555 0.12721 2.57053 D67 0.14343 0.00484 0.00000 0.18363 0.18373 0.32716 D68 -2.96455 0.01339 0.00000 0.02501 0.02461 -2.93994 D69 0.83843 0.01471 0.00000 -0.10399 -0.10605 0.73239 D70 -2.20863 -0.00286 0.00000 -0.01193 -0.01163 -2.22026 D71 0.93345 0.00049 0.00000 -0.00022 0.00000 0.93345 D72 0.06903 0.00255 0.00000 -0.01142 -0.01099 0.05804 D73 -3.07207 0.00591 0.00000 0.00030 0.00065 -3.07143 D74 2.48548 -0.01114 0.00000 -0.07190 -0.07264 2.41284 D75 -0.65562 -0.00778 0.00000 -0.06018 -0.06100 -0.71663 D76 0.81000 -0.00027 0.00000 -0.02574 -0.02535 0.78466 D77 -1.16632 -0.02449 0.00000 -0.08584 -0.08256 -1.24888 D78 2.90286 -0.01859 0.00000 -0.03451 -0.03439 2.86847 D79 -0.02002 -0.00161 0.00000 0.00798 0.00756 -0.01246 D80 3.12115 -0.00449 0.00000 -0.00208 -0.00238 3.11877 Item Value Threshold Converged? Maximum Force 0.086477 0.000450 NO RMS Force 0.018022 0.000300 NO Maximum Displacement 0.232407 0.001800 NO RMS Displacement 0.058865 0.001200 NO Predicted change in Energy=-5.325228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618341 2.298864 0.646069 2 6 0 0.669742 2.941187 0.500075 3 6 0 1.711415 2.604396 1.649410 4 6 0 1.683435 1.198605 2.087335 5 6 0 0.583883 0.371320 1.475467 6 6 0 -0.579835 0.962989 1.026668 7 1 0 2.582359 2.753485 0.835910 8 1 0 0.567772 4.065352 0.391731 9 1 0 -1.560675 2.735695 0.296713 10 1 0 2.280705 0.814753 1.175467 11 1 0 2.285198 0.713933 2.783679 12 1 0 0.613429 -0.711061 1.652071 13 1 0 -1.520307 0.386662 0.994837 14 1 0 1.909377 3.204260 2.522610 15 6 0 0.312040 0.164010 -1.934436 16 6 0 1.094717 0.674125 -0.777874 17 6 0 1.122911 2.132981 -0.856938 18 6 0 0.399991 2.413083 -2.204709 19 8 0 -0.058894 1.233884 -2.781642 20 1 0 1.829836 -0.001811 -0.333505 21 1 0 2.091509 2.763218 -0.725655 22 8 0 0.198480 3.457254 -2.801691 23 8 0 -0.067987 -0.944846 -2.277020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446738 0.000000 3 C 2.554957 1.587287 0.000000 4 C 2.930185 2.565845 1.472688 0.000000 5 C 2.418402 2.750087 2.507631 1.505921 0.000000 6 C 1.389568 2.398335 2.886495 2.510562 1.380482 7 H 3.238395 1.950928 1.201063 2.189014 3.174532 8 H 2.142902 1.133967 2.241443 3.512550 3.849755 9 H 1.095840 2.249076 3.543106 4.011636 3.402772 10 H 3.299593 2.751922 1.936888 1.155673 1.779281 11 H 3.938517 3.575640 2.278079 1.040154 2.173310 12 H 3.404254 3.830037 3.492540 2.231858 1.097092 13 H 2.142825 3.400986 3.973769 3.480915 2.158438 14 H 3.275744 2.386744 1.077731 2.064743 3.298332 15 C 3.475948 3.710459 4.556060 4.373300 3.426997 16 C 2.757165 2.636916 3.161956 2.971715 2.330276 17 C 2.306189 1.643181 2.617317 3.139425 2.972223 18 C 3.029353 2.769028 4.075618 4.641533 4.212636 19 O 3.632680 3.770340 4.964526 5.171450 4.390917 20 H 3.499462 3.271377 3.276933 2.706086 2.228004 21 H 3.072545 1.885605 2.410525 3.244604 3.583162 22 O 3.727749 3.374918 4.777932 5.586516 5.288251 23 O 4.401022 4.832986 5.583927 5.168120 4.029688 6 7 8 9 10 6 C 0.000000 7 H 3.638920 0.000000 8 H 3.368204 2.444760 0.000000 9 H 2.153455 4.178012 2.511434 0.000000 10 H 2.868241 1.991224 3.756963 4.383883 0.000000 11 H 3.370094 2.835821 4.461275 5.006322 1.611376 12 H 2.148826 4.067663 4.940107 4.294631 2.309777 13 H 1.103474 4.739091 4.272771 2.450911 3.829306 14 H 3.668421 1.871112 2.661208 4.149148 2.768108 15 C 3.194048 4.419791 4.549387 3.885698 3.737727 16 C 2.478697 3.023428 3.625750 3.529294 2.289516 17 C 2.795746 2.319644 2.366730 2.982584 2.684936 18 C 3.674864 3.758187 3.082149 3.194589 4.185371 19 O 3.853308 4.729914 4.298862 3.739926 4.616070 20 H 2.930430 3.086337 4.319790 4.403030 1.773994 21 H 3.667088 1.636923 2.294750 3.792682 2.728841 22 O 4.635025 4.405714 3.271713 3.635296 5.209247 23 O 3.849179 5.512923 5.712137 4.732716 4.531248 11 12 13 14 15 11 H 0.000000 12 H 2.471023 0.000000 13 H 4.217693 2.487927 0.000000 14 H 2.532020 4.215098 4.694218 0.000000 15 C 5.143576 3.704000 3.462327 5.626710 0.000000 16 C 3.755461 2.838135 3.172301 4.237740 1.486754 17 C 4.076604 3.826653 3.669511 3.631461 2.386496 18 C 5.596886 4.967956 4.246295 5.025112 2.266961 19 O 6.061181 4.888010 4.137065 5.990956 1.414207 20 H 3.230554 2.434172 3.624757 4.294485 2.212280 21 H 4.068477 4.461940 4.653314 3.283126 3.373950 22 O 6.563273 6.114166 5.176523 5.598156 3.407416 23 O 5.822345 3.994589 3.819319 6.645412 1.221207 16 17 18 19 20 16 C 0.000000 17 C 1.461269 0.000000 18 C 2.354246 1.554850 0.000000 19 O 2.378915 2.430952 1.390660 0.000000 20 H 1.093048 2.308909 3.373066 3.329808 0.000000 21 H 2.315303 1.163019 2.274077 3.345172 2.804931 22 O 3.555964 2.527912 1.219544 2.238306 4.551746 23 O 2.494071 3.592756 3.391153 2.236424 2.875465 21 22 23 21 H 0.000000 22 O 2.893988 0.000000 23 O 4.562882 4.441258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891352 0.551439 1.445315 2 6 0 1.099111 1.323705 0.239706 3 6 0 2.417390 0.954799 -0.563742 4 6 0 2.706099 -0.488673 -0.606720 5 6 0 1.788651 -1.338523 0.232234 6 6 0 1.145882 -0.810054 1.333734 7 1 0 1.838252 1.277665 -1.565196 8 1 0 1.074816 2.438402 0.446446 9 1 0 0.380600 0.935935 2.335349 10 1 0 1.920729 -0.706971 -1.425939 11 1 0 3.472290 -0.992422 -1.097748 12 1 0 1.866701 -2.426560 0.115218 13 1 0 0.850019 -1.464039 2.171840 14 1 0 3.364280 1.465382 -0.498866 15 6 0 -1.599070 -1.174154 -0.258311 16 6 0 -0.253943 -0.730569 -0.710308 17 6 0 -0.189635 0.723855 -0.584524 18 6 0 -1.633831 1.089414 -0.139303 19 8 0 -2.405593 -0.052706 0.044768 20 1 0 0.280230 -1.381845 -1.406909 21 1 0 0.213999 1.422262 -1.422332 22 8 0 -2.161872 2.172285 0.050038 23 8 0 -2.119279 -2.266485 -0.092348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3266781 0.7632309 0.5824081 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 464.4899141455 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.004039 -0.006020 -0.012288 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) = 0.636848553689E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0014 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 -0.015691429 -0.025151339 0.026319971 2 6 -0.029990197 -0.006069842 0.024889029 3 6 0.006120728 0.018452128 -0.067062904 4 6 -0.020227183 -0.039824660 -0.113609103 5 6 -0.000770870 0.006869114 0.020772732 6 6 -0.046557646 0.033696410 0.004880754 7 1 0.003592006 -0.001316430 0.046867752 8 1 0.008322679 -0.013417718 -0.006561881 9 1 0.001995156 0.005132023 0.000759502 10 1 0.032560578 -0.008248913 -0.002972347 11 1 0.013634586 -0.005109918 0.062572284 12 1 0.002516866 -0.003795240 -0.001087377 13 1 0.001544523 -0.003496994 -0.003371800 14 1 -0.011418685 0.028431720 0.008015714 15 6 0.005886535 0.005271854 0.022009791 16 6 0.004349749 -0.008292268 -0.000514548 17 6 0.029808355 0.034608703 -0.002615489 18 6 0.005280502 0.003174441 0.029338637 19 8 0.004917517 0.002685465 0.006671693 20 1 0.005556909 0.002965751 -0.013573626 21 1 -0.001257787 -0.025877848 -0.037184926 22 8 -0.000179251 -0.000023549 -0.001809535 23 8 0.000006357 -0.000662893 -0.002734323 ------------------------------------------------------------------- Cartesian Forces: Max 0.113609103 RMS 0.024539951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052158838 RMS 0.011951857 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 --- -0.06100 -0.00722 -0.00192 -0.00079 0.00496 Eigenvalues --- 0.00555 0.00644 0.00900 0.01126 0.01315 Eigenvalues --- 0.01432 0.01531 0.01681 0.01965 0.02128 Eigenvalues --- 0.02398 0.02715 0.03076 0.03226 0.03360 Eigenvalues --- 0.03626 0.04086 0.04343 0.04528 0.04763 Eigenvalues --- 0.05213 0.05850 0.06640 0.06870 0.07889 Eigenvalues --- 0.08722 0.09150 0.10280 0.10890 0.11194 Eigenvalues --- 0.11368 0.12351 0.13018 0.15147 0.15872 Eigenvalues --- 0.17073 0.18070 0.19261 0.20431 0.23899 Eigenvalues --- 0.24906 0.27390 0.28898 0.33340 0.35282 Eigenvalues --- 0.35963 0.36467 0.36688 0.43778 0.48390 Eigenvalues --- 0.51820 0.56254 0.64487 0.67865 0.73708 Eigenvalues --- 0.92175 1.17500 1.18389 Eigenvectors required to have negative eigenvalues: R6 R10 D43 D65 D69 1 0.30249 -0.28030 0.22869 0.22469 -0.19900 D45 D66 D50 D41 R17 1 0.19115 0.18715 -0.18503 0.18456 0.16192 RFO step: Lambda0=2.516882201D-02 Lambda=-7.94704885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02679511 RMS(Int)= 0.00168026 Iteration 2 RMS(Cart)= 0.00156171 RMS(Int)= 0.00081937 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00081936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73394 0.02508 0.00000 -0.01565 -0.01621 2.71772 R2 2.62590 -0.02260 0.00000 -0.00167 -0.00212 2.62378 R3 2.07084 0.00009 0.00000 0.00151 0.00151 2.07235 R4 2.99954 -0.02578 0.00000 -0.08689 -0.08743 2.91211 R5 2.14289 -0.01342 0.00000 -0.01135 -0.01135 2.13153 R6 3.10516 0.00568 0.00000 0.15537 0.15361 3.25877 R7 2.78298 0.02694 0.00000 0.02548 0.02613 2.80911 R8 2.26968 -0.02034 0.00000 -0.02210 -0.02149 2.24819 R9 2.03662 0.02022 0.00000 0.01693 0.01693 2.05354 R10 2.84578 0.00146 0.00000 -0.08640 -0.08605 2.75973 R11 2.18391 0.01764 0.00000 0.01937 0.02036 2.20427 R12 1.96561 0.05216 0.00000 0.03275 0.03275 1.99836 R13 2.60873 0.02741 0.00000 0.00367 0.00373 2.61247 R14 2.07320 0.00364 0.00000 0.00415 0.00415 2.07736 R15 2.08526 0.00061 0.00000 -0.00117 -0.00117 2.08409 R16 3.09334 0.00961 0.00000 0.01772 0.01786 3.11119 R17 3.35236 -0.01199 0.00000 -0.01417 -0.01287 3.33950 R18 2.80956 -0.02174 0.00000 -0.02321 -0.02332 2.78624 R19 2.67246 -0.00115 0.00000 0.00578 0.00543 2.67789 R20 2.30775 0.00137 0.00000 0.00166 0.00166 2.30941 R21 2.76140 0.00731 0.00000 -0.02761 -0.02783 2.73357 R22 2.06556 -0.00777 0.00000 -0.00799 -0.00772 2.05784 R23 2.93824 -0.03116 0.00000 -0.04972 -0.04944 2.88880 R24 2.19779 -0.01917 0.00000 -0.05000 -0.05023 2.14755 R25 2.62797 -0.00525 0.00000 0.00011 0.00000 2.62797 R26 2.30460 0.00090 0.00000 0.00246 0.00246 2.30706 A1 2.01506 0.01190 0.00000 0.00867 0.00739 2.02245 A2 2.16092 -0.00955 0.00000 -0.01602 -0.01554 2.14538 A3 2.08791 -0.00251 0.00000 0.01066 0.01130 2.09921 A4 2.00096 -0.00035 0.00000 0.04753 0.04672 2.04767 A5 1.94951 -0.00767 0.00000 0.01472 0.01309 1.96260 A6 1.68153 0.02527 0.00000 -0.01846 -0.01683 1.66470 A7 1.91616 0.00389 0.00000 0.01766 0.01610 1.93226 A8 1.88876 -0.01457 0.00000 -0.03987 -0.04062 1.84814 A9 2.01917 -0.00540 0.00000 -0.02702 -0.02702 1.99215 A10 1.98820 -0.00635 0.00000 -0.00468 -0.00543 1.98278 A11 1.52989 0.02231 0.00000 0.07582 0.07665 1.60655 A12 2.20076 -0.01677 0.00000 -0.04751 -0.04761 2.15315 A13 1.91100 -0.00697 0.00000 -0.00918 -0.01034 1.90066 A14 1.86907 0.01613 0.00000 0.02048 0.02023 1.88930 A15 1.92462 -0.00914 0.00000 -0.02739 -0.02630 1.89832 A16 2.00143 0.00284 0.00000 0.01873 0.01763 2.01906 A17 1.64347 -0.00389 0.00000 0.01608 0.01628 1.65975 A18 2.25606 -0.01024 0.00000 -0.03504 -0.03613 2.21993 A19 1.44476 0.03498 0.00000 0.06065 0.05981 1.50457 A20 2.02467 0.00614 0.00000 0.01225 0.01036 2.03503 A21 1.64533 -0.00031 0.00000 0.01513 0.01541 1.66074 A22 2.10848 -0.00224 0.00000 0.02016 0.01944 2.12792 A23 2.04532 0.00073 0.00000 0.00077 0.00071 2.04603 A24 2.09195 0.00043 0.00000 -0.00915 -0.00945 2.08250 A25 2.12285 -0.00945 0.00000 -0.00886 -0.00959 2.11326 A26 2.06075 0.00720 0.00000 0.00968 0.00998 2.07073 A27 2.09900 0.00246 0.00000 -0.00027 0.00002 2.09903 A28 2.01466 -0.00779 0.00000 -0.06293 -0.06212 1.95254 A29 2.33601 -0.00517 0.00000 -0.05812 -0.05723 2.27878 A30 1.92254 -0.00191 0.00000 -0.00607 -0.00633 1.91621 A31 2.33726 0.00321 0.00000 0.01082 0.01095 2.34820 A32 2.02333 -0.00129 0.00000 -0.00477 -0.00464 2.01869 A33 1.88663 -0.00540 0.00000 -0.00302 -0.00245 1.88418 A34 2.04668 -0.00390 0.00000 0.00374 0.00406 2.05074 A35 2.24772 0.00970 0.00000 0.01262 0.01133 2.25904 A36 2.02755 0.00462 0.00000 -0.02501 -0.02455 2.00300 A37 2.09327 -0.01738 0.00000 -0.02129 -0.02121 2.07206 A38 1.44035 0.01648 0.00000 -0.04420 -0.04384 1.39652 A39 1.79033 0.00799 0.00000 0.02150 0.02077 1.81111 A40 2.15431 -0.00994 0.00000 0.05142 0.04958 2.20390 A41 1.96866 -0.00466 0.00000 0.00843 0.00654 1.97519 A42 1.93936 -0.00503 0.00000 -0.00863 -0.00831 1.93105 A43 2.28549 0.00414 0.00000 0.01093 0.01076 2.29625 A44 2.05828 0.00087 0.00000 -0.00226 -0.00243 2.05585 A45 1.88221 0.00424 0.00000 -0.00159 -0.00198 1.88023 A46 1.80502 -0.01462 0.00000 0.04087 0.04177 1.84680 A47 1.93285 -0.01008 0.00000 0.03919 0.03567 1.96852 D1 -0.75134 -0.00579 0.00000 0.08231 0.08328 -0.66806 D2 -2.94511 -0.00431 0.00000 0.00660 0.00634 -2.93877 D3 1.22782 -0.00874 0.00000 0.04171 0.04127 1.26909 D4 2.60153 -0.00486 0.00000 0.06288 0.06401 2.66553 D5 0.40776 -0.00338 0.00000 -0.01282 -0.01293 0.39483 D6 -1.70250 -0.00781 0.00000 0.02228 0.02200 -1.68051 D7 0.20409 -0.00733 0.00000 -0.02858 -0.02823 0.17586 D8 -2.97398 -0.00056 0.00000 -0.01124 -0.01125 -2.98523 D9 -3.13931 -0.00923 0.00000 -0.01348 -0.01298 3.13089 D10 -0.03421 -0.00247 0.00000 0.00386 0.00401 -0.03020 D11 0.69190 0.00856 0.00000 -0.07988 -0.08052 0.61138 D12 2.61726 0.01034 0.00000 -0.05584 -0.05678 2.56048 D13 -1.68436 0.01152 0.00000 -0.04457 -0.04621 -1.73057 D14 2.90293 0.00116 0.00000 -0.00753 -0.00680 2.89614 D15 -1.45490 0.00294 0.00000 0.01650 0.01695 -1.43795 D16 0.52667 0.00412 0.00000 0.02777 0.02752 0.55419 D17 -1.16166 -0.01321 0.00000 -0.05752 -0.05749 -1.21914 D18 0.76370 -0.01143 0.00000 -0.03348 -0.03374 0.72996 D19 2.74526 -0.01025 0.00000 -0.02221 -0.02317 2.72209 D20 -0.95582 -0.00210 0.00000 -0.00076 -0.00112 -0.95694 D21 1.21298 -0.00235 0.00000 -0.01492 -0.01479 1.19819 D22 -3.11461 0.00003 0.00000 -0.03223 -0.03231 3.13627 D23 1.11372 0.00406 0.00000 0.03111 0.03087 1.14459 D24 -3.00067 0.00381 0.00000 0.01695 0.01720 -2.98346 D25 -1.04506 0.00619 0.00000 -0.00036 -0.00032 -1.04538 D26 -3.01171 -0.00628 0.00000 0.00334 0.00314 -3.00857 D27 -0.84291 -0.00653 0.00000 -0.01082 -0.01053 -0.85344 D28 1.11269 -0.00415 0.00000 -0.02812 -0.02805 1.08464 D29 -0.10574 -0.01298 0.00000 0.02026 0.02029 -0.08545 D30 1.35960 0.02382 0.00000 0.09479 0.09491 1.45451 D31 3.08698 0.01808 0.00000 0.12096 0.12021 -3.07600 D32 -1.78628 -0.03306 0.00000 -0.06184 -0.06199 -1.84827 D33 -0.32094 0.00375 0.00000 0.01269 0.01263 -0.30831 D34 1.40644 -0.00200 0.00000 0.03886 0.03794 1.44437 D35 2.41016 -0.02763 0.00000 -0.03587 -0.03638 2.37378 D36 -2.40768 0.00918 0.00000 0.03866 0.03824 -2.36944 D37 -0.68030 0.00343 0.00000 0.06483 0.06354 -0.61676 D38 -0.26332 0.00097 0.00000 0.02676 0.02508 -0.23824 D39 1.73642 0.00165 0.00000 0.04879 0.04701 1.78344 D40 -2.49451 0.01171 0.00000 0.05201 0.05021 -2.44430 D41 -0.44765 0.00464 0.00000 0.04389 0.04450 -0.40314 D42 2.98488 0.00863 0.00000 0.00093 0.00179 2.98666 D43 -2.04078 -0.00670 0.00000 0.00057 -0.00011 -2.04089 D44 1.39175 -0.00271 0.00000 -0.04239 -0.04283 1.34892 D45 2.64991 -0.02261 0.00000 -0.04436 -0.04592 2.60399 D46 -0.20076 -0.01862 0.00000 -0.08732 -0.08864 -0.28939 D47 -1.76806 -0.00486 0.00000 0.04867 0.04820 -1.71986 D48 0.22812 -0.00079 0.00000 0.06722 0.06749 0.29561 D49 2.24754 0.00620 0.00000 0.07931 0.07955 2.32709 D50 0.42848 0.00361 0.00000 -0.04875 -0.04888 0.37960 D51 -2.67584 -0.00339 0.00000 -0.06667 -0.06634 -2.74218 D52 -3.01174 -0.00045 0.00000 -0.00285 -0.00350 -3.01523 D53 0.16713 -0.00745 0.00000 -0.02076 -0.02095 0.14617 D54 -0.48581 -0.00160 0.00000 -0.11199 -0.11181 -0.59762 D55 0.97622 -0.00802 0.00000 -0.02801 -0.02699 0.94924 D56 0.07786 0.00039 0.00000 -0.01556 -0.01573 0.06213 D57 -2.63569 -0.00312 0.00000 -0.04487 -0.04473 -2.68042 D58 -3.05036 0.00040 0.00000 -0.01347 -0.01354 -3.06390 D59 0.51928 -0.00311 0.00000 -0.04278 -0.04254 0.47674 D60 -0.03911 -0.00029 0.00000 -0.00493 -0.00466 -0.04377 D61 3.09177 -0.00026 0.00000 -0.00647 -0.00626 3.08551 D62 2.23969 -0.01438 0.00000 -0.00366 -0.00309 2.23659 D63 -0.07798 -0.00145 0.00000 0.02518 0.02576 -0.05222 D64 -2.32136 0.00518 0.00000 -0.05068 -0.05260 -2.37396 D65 -1.39498 -0.01551 0.00000 0.02645 0.02745 -1.36753 D66 2.57053 -0.00259 0.00000 0.05529 0.05631 2.62684 D67 0.32716 0.00405 0.00000 -0.02058 -0.02205 0.30511 D68 -2.93994 0.00774 0.00000 -0.00205 -0.00144 -2.94138 D69 0.73239 0.00884 0.00000 -0.03323 -0.03318 0.69921 D70 -2.22026 0.00076 0.00000 0.00098 0.00050 -2.21976 D71 0.93345 0.00278 0.00000 -0.00287 -0.00307 0.93038 D72 0.05804 0.00114 0.00000 -0.03027 -0.03055 0.02750 D73 -3.07143 0.00315 0.00000 -0.03413 -0.03412 -3.10555 D74 2.41284 -0.00879 0.00000 0.06081 0.06034 2.47318 D75 -0.71663 -0.00677 0.00000 0.05695 0.05677 -0.65986 D76 0.78466 -0.00135 0.00000 0.05473 0.05488 0.83954 D77 -1.24888 -0.01622 0.00000 0.10536 0.10791 -1.14097 D78 2.86847 -0.01394 0.00000 0.01424 0.01467 2.88314 D79 -0.01246 -0.00077 0.00000 0.02244 0.02228 0.00982 D80 3.11877 -0.00247 0.00000 0.02585 0.02541 -3.13900 Item Value Threshold Converged? Maximum Force 0.052159 0.000450 NO RMS Force 0.011952 0.000300 NO Maximum Displacement 0.116122 0.001800 NO RMS Displacement 0.027181 0.001200 NO Predicted change in Energy=-2.131984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619810 2.289277 0.648700 2 6 0 0.656604 2.943401 0.542932 3 6 0 1.717387 2.600657 1.606893 4 6 0 1.671508 1.185242 2.058805 5 6 0 0.576918 0.383510 1.518593 6 6 0 -0.588216 0.959858 1.047983 7 1 0 2.604674 2.726803 0.824480 8 1 0 0.559333 4.060640 0.422067 9 1 0 -1.548895 2.730298 0.268013 10 1 0 2.307980 0.772824 1.172567 11 1 0 2.259041 0.736193 2.814741 12 1 0 0.601852 -0.698072 1.713520 13 1 0 -1.519741 0.371371 1.000699 14 1 0 1.921479 3.227300 2.470927 15 6 0 0.328748 0.169326 -1.949435 16 6 0 1.104974 0.675174 -0.802489 17 6 0 1.142686 2.118496 -0.891310 18 6 0 0.409079 2.421921 -2.197694 19 8 0 -0.045042 1.248002 -2.788991 20 1 0 1.811657 -0.007648 -0.333245 21 1 0 2.052685 2.778777 -0.725728 22 8 0 0.180702 3.474295 -2.772856 23 8 0 -0.054843 -0.935305 -2.304597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438158 0.000000 3 C 2.545109 1.541022 0.000000 4 C 2.908166 2.533580 1.486516 0.000000 5 C 2.412638 2.740676 2.494836 1.460386 0.000000 6 C 1.388446 2.395642 2.884512 2.485742 1.382457 7 H 3.258777 1.980192 1.189689 2.184209 3.175627 8 H 2.139969 1.127960 2.208269 3.490524 3.837182 9 H 1.096640 2.232760 3.532422 3.995639 3.404474 10 H 3.338566 2.799087 1.969368 1.166449 1.807727 11 H 3.923211 3.549745 2.286594 1.057487 2.152654 12 H 3.398611 3.825390 3.483878 2.193230 1.099290 13 H 2.147590 3.400201 3.976957 3.459197 2.159709 14 H 3.264743 2.323289 1.086688 2.098174 3.286628 15 C 3.484862 3.743645 4.526274 4.347537 3.483488 16 C 2.772393 2.675079 3.144465 2.961104 2.398194 17 C 2.346740 1.724469 2.608405 3.139075 3.022896 18 C 3.029549 2.800757 4.027219 4.608783 4.241943 19 O 3.637627 3.803734 4.925406 5.143112 4.437280 20 H 3.485988 3.287936 3.252119 2.676664 2.259843 21 H 3.044814 1.893579 2.363318 3.230832 3.598913 22 O 3.708387 3.391575 4.723012 5.550425 5.303440 23 O 4.408977 4.864046 5.562696 5.149396 4.093309 6 7 8 9 10 6 C 0.000000 7 H 3.656036 0.000000 8 H 3.365040 2.474768 0.000000 9 H 2.160027 4.190681 2.497633 0.000000 10 H 2.904903 2.006795 3.798783 4.418756 0.000000 11 H 3.358323 2.836041 4.434619 4.996264 1.643312 12 H 2.146610 4.065890 4.931025 4.297549 2.316688 13 H 1.102856 4.752885 4.274116 2.470266 3.852552 14 H 3.669419 1.851496 2.597638 4.140451 2.803493 15 C 3.232689 4.406261 4.562842 3.873138 3.745460 16 C 2.524319 3.017501 3.641242 3.523142 2.314650 17 C 2.845931 2.334820 2.416027 2.993817 2.725496 18 C 3.696843 3.747950 3.093724 3.163617 4.205235 19 O 3.885927 4.718582 4.311275 3.715380 4.632110 20 H 2.933130 3.073504 4.323168 4.376205 1.767185 21 H 3.664544 1.646372 2.278313 3.736476 2.773544 22 O 4.638151 4.401729 3.270275 3.576580 5.233509 23 O 3.887920 5.502290 5.724629 4.720928 4.537765 11 12 13 14 15 11 H 0.000000 12 H 2.452770 0.000000 13 H 4.207498 2.480520 0.000000 14 H 2.537276 4.209944 4.707430 0.000000 15 C 5.171532 3.774150 3.487267 5.606032 0.000000 16 C 3.797361 2.910196 3.198893 4.230282 1.474413 17 C 4.109966 3.874364 3.704141 3.624997 2.362496 18 C 5.602548 5.006907 4.260847 4.973129 2.267657 19 O 6.080506 4.947553 4.159924 5.954121 1.417079 20 H 3.265466 2.475795 3.608501 4.282561 2.200548 21 H 4.092635 4.488133 4.640947 3.230633 3.358371 22 O 6.560331 6.141139 5.172945 5.530694 3.409217 23 O 5.861364 4.078332 3.844257 6.636171 1.222085 16 17 18 19 20 16 C 0.000000 17 C 1.446544 0.000000 18 C 2.341365 1.528687 0.000000 19 O 2.365767 2.402009 1.390663 0.000000 20 H 1.088962 2.297704 3.368412 3.324857 0.000000 21 H 2.308505 1.136436 2.235055 3.316743 2.824235 22 O 3.545660 2.510741 1.220844 2.237767 4.553641 23 O 2.489005 3.571716 3.390814 2.236418 2.868903 21 22 23 21 H 0.000000 22 O 2.859860 0.000000 23 O 4.552901 4.440644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900243 0.549482 1.440155 2 6 0 1.135403 1.322917 0.250702 3 6 0 2.371148 0.960706 -0.595752 4 6 0 2.674243 -0.494465 -0.614237 5 6 0 1.838146 -1.326130 0.247159 6 6 0 1.176832 -0.807802 1.344970 7 1 0 1.816608 1.251708 -1.607267 8 1 0 1.096060 2.433448 0.444264 9 1 0 0.365991 0.945028 2.312358 10 1 0 1.915938 -0.747477 -1.463685 11 1 0 3.497532 -0.970121 -1.077082 12 1 0 1.936770 -2.416052 0.143321 13 1 0 0.874386 -1.468432 2.174659 14 1 0 3.311149 1.503464 -0.543781 15 6 0 -1.604924 -1.175977 -0.260196 16 6 0 -0.275404 -0.732921 -0.718423 17 6 0 -0.225017 0.708898 -0.613030 18 6 0 -1.628105 1.088347 -0.139481 19 8 0 -2.406596 -0.048715 0.047565 20 1 0 0.274639 -1.397525 -1.382946 21 1 0 0.194042 1.425553 -1.389099 22 8 0 -2.143359 2.173289 0.079318 23 8 0 -2.132359 -2.264314 -0.084625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3232712 0.7620668 0.5830619 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 464.4274148580 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000799 -0.003013 -0.000292 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.454991728426E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0010 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 -0.008330442 -0.011816857 0.021726119 2 6 -0.033639061 -0.002693134 0.012168035 3 6 0.012037733 0.009632694 -0.043076741 4 6 0.014236811 -0.024018535 -0.090874170 5 6 -0.028776131 -0.004656778 0.012087448 6 6 -0.033425080 0.017130763 0.005718246 7 1 0.002480550 -0.000766381 0.040608336 8 1 0.006852857 -0.010169451 -0.007727556 9 1 0.001406966 0.003761930 0.000443533 10 1 0.026038351 -0.005675299 0.003148935 11 1 0.006869524 0.002225266 0.050694269 12 1 0.001455516 -0.004087229 -0.001403570 13 1 0.001595791 -0.003127071 -0.003750087 14 1 -0.010263247 0.021655921 0.006308233 15 6 0.000562153 0.001433143 0.014341209 16 6 0.008612506 -0.003720013 -0.002101084 17 6 0.017228634 0.027727606 0.008727310 18 6 -0.000726058 0.004045618 0.017584111 19 8 0.001901235 0.001413567 0.002865556 20 1 0.004917294 0.001411697 -0.009471552 21 1 0.008577151 -0.019555567 -0.033861102 22 8 0.000005463 -0.000189852 -0.001831331 23 8 0.000381483 0.000037960 -0.002324149 ------------------------------------------------------------------- Cartesian Forces: Max 0.090874170 RMS 0.019009323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039110112 RMS 0.009357847 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 --- -0.05649 -0.01747 -0.00209 0.00203 0.00481 Eigenvalues --- 0.00556 0.00611 0.00914 0.01142 0.01350 Eigenvalues --- 0.01432 0.01532 0.01640 0.01892 0.02120 Eigenvalues --- 0.02414 0.02707 0.03097 0.03190 0.03386 Eigenvalues --- 0.03518 0.04017 0.04413 0.04725 0.04822 Eigenvalues --- 0.05155 0.05729 0.06681 0.07020 0.07911 Eigenvalues --- 0.08638 0.09154 0.10352 0.11150 0.11243 Eigenvalues --- 0.11420 0.12458 0.13901 0.15200 0.15844 Eigenvalues --- 0.17065 0.19098 0.19692 0.20608 0.23920 Eigenvalues --- 0.24908 0.27366 0.29283 0.33297 0.35273 Eigenvalues --- 0.35979 0.36473 0.36703 0.44052 0.48381 Eigenvalues --- 0.51876 0.56165 0.64464 0.67753 0.73667 Eigenvalues --- 0.91998 1.17500 1.18387 Eigenvectors required to have negative eigenvalues: R6 D65 D43 D69 D66 1 -0.27358 -0.23291 -0.23094 0.21479 -0.20278 D50 D45 R17 D41 R10 1 0.19333 -0.19324 -0.19188 -0.18986 0.16907 RFO step: Lambda0=1.900781513D-02 Lambda=-6.98918174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.04153324 RMS(Int)= 0.00327829 Iteration 2 RMS(Cart)= 0.00258693 RMS(Int)= 0.00118984 Iteration 3 RMS(Cart)= 0.00001880 RMS(Int)= 0.00118974 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71772 0.01755 0.00000 -0.02015 -0.02051 2.69722 R2 2.62378 -0.01004 0.00000 0.01093 0.00982 2.63361 R3 2.07235 0.00017 0.00000 0.00286 0.00286 2.07521 R4 2.91211 -0.00758 0.00000 0.04292 0.04375 2.95586 R5 2.13153 -0.00984 0.00000 -0.01849 -0.01849 2.11305 R6 3.25877 0.00368 0.00000 0.04493 0.04493 3.30370 R7 2.80911 0.01894 0.00000 0.01995 0.02240 2.83151 R8 2.24819 -0.01563 0.00000 -0.06911 -0.06947 2.17872 R9 2.05354 0.01558 0.00000 0.02189 0.02189 2.07543 R10 2.75973 0.02890 0.00000 0.10922 0.10953 2.86926 R11 2.20427 0.01274 0.00000 0.00765 0.00806 2.21233 R12 1.99836 0.03911 0.00000 0.03918 0.03918 2.03754 R13 2.61247 0.01611 0.00000 -0.01473 -0.01544 2.59702 R14 2.07736 0.00381 0.00000 0.00139 0.00139 2.07874 R15 2.08409 0.00048 0.00000 0.00116 0.00116 2.08526 R16 3.11119 0.01041 0.00000 0.10038 0.09868 3.20987 R17 3.33950 -0.00652 0.00000 0.01996 0.02188 3.36137 R18 2.78624 -0.01056 0.00000 -0.01831 -0.01807 2.76816 R19 2.67789 0.00074 0.00000 0.01232 0.01252 2.69041 R20 2.30941 0.00052 0.00000 0.00163 0.00163 2.31103 R21 2.73357 0.00511 0.00000 -0.03800 -0.03967 2.69390 R22 2.05784 -0.00313 0.00000 -0.01392 -0.01365 2.04419 R23 2.88880 -0.01567 0.00000 -0.00311 -0.00338 2.88542 R24 2.14755 -0.00926 0.00000 -0.01501 -0.01584 2.13171 R25 2.62797 -0.00226 0.00000 -0.00274 -0.00288 2.62509 R26 2.30706 0.00070 0.00000 0.00089 0.00089 2.30795 A1 2.02245 0.01268 0.00000 0.02271 0.02254 2.04499 A2 2.14538 -0.00901 0.00000 -0.02040 -0.02043 2.12494 A3 2.09921 -0.00382 0.00000 -0.00393 -0.00373 2.09549 A4 2.04767 0.00038 0.00000 0.02792 0.02735 2.07503 A5 1.96260 -0.00599 0.00000 0.01534 0.01464 1.97724 A6 1.66470 0.02059 0.00000 0.02455 0.02648 1.69119 A7 1.93226 0.00356 0.00000 0.00162 0.00132 1.93358 A8 1.84814 -0.01296 0.00000 -0.03951 -0.04117 1.80697 A9 1.99215 -0.00485 0.00000 -0.03545 -0.03663 1.95552 A10 1.98278 -0.00493 0.00000 -0.00510 -0.00578 1.97699 A11 1.60655 0.01822 0.00000 0.07712 0.07809 1.68464 A12 2.15315 -0.01314 0.00000 -0.07410 -0.07339 2.07976 A13 1.90066 -0.00556 0.00000 -0.01899 -0.01946 1.88120 A14 1.88930 0.01197 0.00000 0.03883 0.03747 1.92678 A15 1.89832 -0.00670 0.00000 -0.01210 -0.01070 1.88762 A16 2.01906 0.00066 0.00000 -0.00572 -0.00758 2.01148 A17 1.65975 -0.00340 0.00000 0.04626 0.04901 1.70876 A18 2.21993 -0.00889 0.00000 -0.02301 -0.02809 2.19184 A19 1.50457 0.02922 0.00000 0.06391 0.06172 1.56630 A20 2.03503 0.00489 0.00000 0.00776 0.00244 2.03747 A21 1.66074 0.00054 0.00000 0.03680 0.03744 1.69818 A22 2.12792 -0.00258 0.00000 0.01891 0.01762 2.14554 A23 2.04603 0.00186 0.00000 -0.00466 -0.00644 2.03959 A24 2.08250 0.00025 0.00000 0.00832 0.00650 2.08900 A25 2.11326 -0.00793 0.00000 0.00164 0.00093 2.11420 A26 2.07073 0.00594 0.00000 0.00105 0.00140 2.07213 A27 2.09903 0.00209 0.00000 -0.00259 -0.00225 2.09677 A28 1.95254 -0.00492 0.00000 -0.03184 -0.03230 1.92025 A29 2.27878 -0.00472 0.00000 -0.08204 -0.08301 2.19577 A30 1.91621 -0.00046 0.00000 -0.00366 -0.00353 1.91267 A31 2.34820 0.00222 0.00000 0.01457 0.01448 2.36268 A32 2.01869 -0.00176 0.00000 -0.01102 -0.01109 2.00760 A33 1.88418 -0.00444 0.00000 0.00447 0.00380 1.88798 A34 2.05074 -0.00217 0.00000 0.01326 0.01196 2.06270 A35 2.25904 0.00736 0.00000 0.03051 0.02553 2.28457 A36 2.00300 0.00334 0.00000 -0.00759 -0.00872 1.99428 A37 2.07206 -0.01418 0.00000 -0.04127 -0.04174 2.03032 A38 1.39652 0.01373 0.00000 0.03014 0.03116 1.42768 A39 1.81111 0.00610 0.00000 0.01451 0.01555 1.82666 A40 2.20390 -0.00886 0.00000 -0.00621 -0.00742 2.19648 A41 1.97519 -0.00228 0.00000 0.00311 0.00335 1.97855 A42 1.93105 -0.00400 0.00000 -0.01334 -0.01394 1.91711 A43 2.29625 0.00364 0.00000 0.00949 0.00979 2.30605 A44 2.05585 0.00035 0.00000 0.00384 0.00414 2.05999 A45 1.88023 0.00274 0.00000 -0.00089 -0.00115 1.87908 A46 1.84680 -0.00939 0.00000 0.10002 0.10040 1.94719 A47 1.96852 -0.00868 0.00000 -0.00770 -0.00938 1.95914 D1 -0.66806 -0.00461 0.00000 0.03414 0.03509 -0.63297 D2 -2.93877 -0.00416 0.00000 -0.01120 -0.01109 -2.94986 D3 1.26909 -0.00745 0.00000 0.01095 0.01135 1.28044 D4 2.66553 -0.00349 0.00000 0.04374 0.04453 2.71006 D5 0.39483 -0.00304 0.00000 -0.00160 -0.00165 0.39318 D6 -1.68051 -0.00633 0.00000 0.02055 0.02079 -1.65971 D7 0.17586 -0.00582 0.00000 0.02716 0.02786 0.20372 D8 -2.98523 -0.00011 0.00000 0.03301 0.03315 -2.95208 D9 3.13089 -0.00760 0.00000 0.01577 0.01654 -3.13575 D10 -0.03020 -0.00188 0.00000 0.02163 0.02184 -0.00836 D11 0.61138 0.00684 0.00000 -0.04450 -0.04471 0.56667 D12 2.56048 0.00845 0.00000 -0.02933 -0.02907 2.53141 D13 -1.73057 0.00917 0.00000 -0.01227 -0.01378 -1.74434 D14 2.89614 0.00200 0.00000 0.00617 0.00618 2.90232 D15 -1.43795 0.00360 0.00000 0.02134 0.02183 -1.41612 D16 0.55419 0.00432 0.00000 0.03841 0.03712 0.59131 D17 -1.21914 -0.01024 0.00000 -0.06205 -0.06242 -1.28156 D18 0.72996 -0.00864 0.00000 -0.04688 -0.04678 0.68318 D19 2.72209 -0.00792 0.00000 -0.02981 -0.03148 2.69061 D20 -0.95694 -0.00196 0.00000 0.01904 0.01710 -0.93984 D21 1.19819 -0.00280 0.00000 -0.00481 -0.00534 1.19285 D22 3.13627 0.00141 0.00000 0.01348 0.01253 -3.13438 D23 1.14459 0.00281 0.00000 0.04762 0.04457 1.18916 D24 -2.98346 0.00197 0.00000 0.02377 0.02213 -2.96133 D25 -1.04538 0.00618 0.00000 0.04206 0.04000 -1.00538 D26 -3.00857 -0.00487 0.00000 -0.00012 -0.00115 -3.00972 D27 -0.85344 -0.00571 0.00000 -0.02397 -0.02358 -0.87702 D28 1.08464 -0.00149 0.00000 -0.00568 -0.00572 1.07893 D29 -0.08545 -0.01156 0.00000 -0.02001 -0.01943 -0.10489 D30 1.45451 0.01936 0.00000 0.07277 0.07190 1.52641 D31 -3.07600 0.01533 0.00000 0.15089 0.14999 -2.92601 D32 -1.84827 -0.02797 0.00000 -0.09865 -0.09855 -1.94682 D33 -0.30831 0.00295 0.00000 -0.00586 -0.00722 -0.31553 D34 1.44437 -0.00109 0.00000 0.07226 0.07086 1.51524 D35 2.37378 -0.02363 0.00000 -0.09553 -0.09562 2.27816 D36 -2.36944 0.00729 0.00000 -0.00274 -0.00429 -2.37373 D37 -0.61676 0.00326 0.00000 0.07538 0.07380 -0.54297 D38 -0.23824 0.00168 0.00000 0.02867 0.02906 -0.20918 D39 1.78344 0.00247 0.00000 0.04995 0.04979 1.83323 D40 -2.44430 0.00989 0.00000 0.07891 0.07762 -2.36668 D41 -0.40314 0.00604 0.00000 0.09563 0.09601 -0.30713 D42 2.98666 0.00810 0.00000 -0.00831 -0.00735 2.97931 D43 -2.04089 -0.00412 0.00000 0.01356 0.01245 -2.02843 D44 1.34892 -0.00206 0.00000 -0.09038 -0.09091 1.25801 D45 2.60399 -0.01910 0.00000 -0.05915 -0.06048 2.54351 D46 -0.28939 -0.01704 0.00000 -0.16309 -0.16384 -0.45323 D47 -1.71986 -0.00298 0.00000 0.11903 0.11690 -1.60297 D48 0.29561 -0.00025 0.00000 0.11615 0.11675 0.41236 D49 2.32709 0.00663 0.00000 0.12720 0.12621 2.45330 D50 0.37960 0.00159 0.00000 -0.10004 -0.10051 0.27909 D51 -2.74218 -0.00426 0.00000 -0.10603 -0.10592 -2.84810 D52 -3.01523 -0.00031 0.00000 0.00427 0.00395 -3.01129 D53 0.14617 -0.00616 0.00000 -0.00171 -0.00147 0.14471 D54 -0.59762 0.00030 0.00000 -0.02803 -0.02797 -0.62559 D55 0.94924 -0.00643 0.00000 -0.02282 -0.02272 0.92651 D56 0.06213 0.00050 0.00000 -0.01412 -0.01404 0.04809 D57 -2.68042 -0.00297 0.00000 -0.12286 -0.12099 -2.80142 D58 -3.06390 0.00044 0.00000 -0.00397 -0.00460 -3.06850 D59 0.47674 -0.00304 0.00000 -0.11272 -0.11155 0.36518 D60 -0.04377 -0.00018 0.00000 -0.00246 -0.00248 -0.04625 D61 3.08551 -0.00009 0.00000 -0.01024 -0.00956 3.07596 D62 2.23659 -0.01235 0.00000 -0.02542 -0.02567 2.21092 D63 -0.05222 -0.00111 0.00000 0.02259 0.02261 -0.02962 D64 -2.37396 0.00406 0.00000 0.00604 0.00555 -2.36841 D65 -1.36753 -0.01182 0.00000 0.09410 0.09443 -1.27310 D66 2.62684 -0.00058 0.00000 0.14211 0.14271 2.76955 D67 0.30511 0.00460 0.00000 0.12556 0.12565 0.43075 D68 -2.94138 0.00712 0.00000 -0.00489 -0.00539 -2.94678 D69 0.69921 0.00670 0.00000 -0.13256 -0.13404 0.56517 D70 -2.21976 0.00167 0.00000 0.00271 0.00320 -2.21656 D71 0.93038 0.00329 0.00000 0.00447 0.00470 0.93509 D72 0.02750 0.00104 0.00000 -0.02573 -0.02553 0.00197 D73 -3.10555 0.00266 0.00000 -0.02397 -0.02403 -3.12957 D74 2.47318 -0.00761 0.00000 -0.01775 -0.01778 2.45541 D75 -0.65986 -0.00600 0.00000 -0.01598 -0.01627 -0.67613 D76 0.83954 -0.00097 0.00000 0.00939 0.00912 0.84865 D77 -1.14097 -0.01395 0.00000 -0.00217 -0.00154 -1.14251 D78 2.88314 -0.01108 0.00000 -0.02366 -0.02376 2.85938 D79 0.00982 -0.00064 0.00000 0.01777 0.01741 0.02723 D80 -3.13900 -0.00198 0.00000 0.01633 0.01619 -3.12281 Item Value Threshold Converged? Maximum Force 0.039110 0.000450 NO RMS Force 0.009358 0.000300 NO Maximum Displacement 0.149903 0.001800 NO RMS Displacement 0.041808 0.001200 NO Predicted change in Energy=-3.118011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628223 2.269460 0.652984 2 6 0 0.632090 2.929319 0.537228 3 6 0 1.757469 2.595871 1.571140 4 6 0 1.716583 1.178041 2.054046 5 6 0 0.526096 0.365387 1.576852 6 6 0 -0.614245 0.939031 1.067721 7 1 0 2.641880 2.692776 0.837878 8 1 0 0.540890 4.034338 0.392548 9 1 0 -1.550810 2.711608 0.253884 10 1 0 2.373397 0.701530 1.210181 11 1 0 2.266710 0.785248 2.894066 12 1 0 0.547680 -0.715164 1.781787 13 1 0 -1.544733 0.350551 0.993344 14 1 0 1.932714 3.281403 2.411100 15 6 0 0.355703 0.191495 -1.976627 16 6 0 1.130705 0.695330 -0.840271 17 6 0 1.160726 2.118413 -0.918564 18 6 0 0.393389 2.451421 -2.195952 19 8 0 -0.045978 1.280633 -2.800860 20 1 0 1.768596 0.001663 -0.309161 21 1 0 2.067711 2.769859 -0.758868 22 8 0 0.129746 3.512501 -2.740202 23 8 0 -0.027335 -0.908374 -2.349679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427305 0.000000 3 C 2.577029 1.564174 0.000000 4 C 2.941476 2.558092 1.498370 0.000000 5 C 2.410701 2.768718 2.547818 1.518348 0.000000 6 C 1.393644 2.407492 2.936594 2.542189 1.374286 7 H 3.302567 2.045873 1.152929 2.151664 3.231000 8 H 2.132943 1.118176 2.222235 3.507315 3.855385 9 H 1.098155 2.211953 3.562762 4.033394 3.401255 10 H 3.431995 2.906554 2.024398 1.170715 1.913102 11 H 3.950440 3.581021 2.299526 1.078221 2.222853 12 H 3.400724 3.852052 3.531418 2.241580 1.100024 13 H 2.153613 3.405384 4.034830 3.527890 2.151519 14 H 3.267017 2.308026 1.098269 2.144372 3.343306 15 C 3.492979 3.727135 4.509172 4.367103 3.561809 16 C 2.793121 2.671484 3.133655 2.992212 2.513344 17 C 2.385983 1.748243 2.604361 3.166968 3.114957 18 C 3.032035 2.784895 4.009060 4.629775 4.313143 19 O 3.639481 3.784279 4.908835 5.165971 4.508803 20 H 3.437057 3.252566 3.203993 2.640325 2.287607 21 H 3.084118 1.940696 2.357002 3.251101 3.689668 22 O 3.692340 3.366601 4.698656 5.563503 5.357086 23 O 4.413126 4.847366 5.553205 5.175632 4.164901 6 7 8 9 10 6 C 0.000000 7 H 3.705509 0.000000 8 H 3.372109 2.532245 0.000000 9 H 2.163680 4.233208 2.478721 0.000000 10 H 3.000451 2.043466 3.890271 4.511576 0.000000 11 H 3.414541 2.829722 4.448891 5.025424 1.689337 12 H 2.143904 4.109828 4.948514 4.298943 2.380545 13 H 1.103471 4.799783 4.275636 2.474151 3.939790 14 H 3.711924 1.823300 2.564885 4.136810 2.879609 15 C 3.281412 4.405048 4.518266 3.867937 3.806176 16 C 2.597052 3.014900 3.607866 3.528892 2.397640 17 C 2.913210 2.368290 2.402911 3.013128 2.830139 18 C 3.735534 3.783925 3.037715 3.138360 4.310951 19 O 3.924989 4.739107 4.257365 3.693734 4.719871 20 H 2.907300 3.052934 4.273420 4.321953 1.778763 21 H 3.725755 1.698590 2.292564 3.758026 2.872035 22 O 4.655808 4.448081 3.202417 3.525656 5.342383 23 O 3.928867 5.500319 5.680941 4.712089 4.585620 11 12 13 14 15 11 H 0.000000 12 H 2.538398 0.000000 13 H 4.281216 2.477011 0.000000 14 H 2.564293 4.276318 4.763671 0.000000 15 C 5.265752 3.870990 3.529544 5.593446 0.000000 16 C 3.904340 3.033909 3.261746 4.231123 1.464849 17 C 4.187682 3.961929 3.755028 3.610426 2.341062 18 C 5.673954 5.086598 4.282708 4.927811 2.270857 19 O 6.166532 5.033517 4.184173 5.923076 1.423703 20 H 3.335084 2.525182 3.577205 4.264205 2.193797 21 H 4.161996 4.572833 4.687542 3.213813 3.325939 22 O 6.614341 6.204531 5.171187 5.462601 3.415140 23 O 5.968908 4.175762 3.881133 6.637849 1.222946 16 17 18 19 20 16 C 0.000000 17 C 1.425551 0.000000 18 C 2.337811 1.526899 0.000000 19 O 2.360311 2.387686 1.389137 0.000000 20 H 1.081738 2.285062 3.384152 3.337215 0.000000 21 H 2.277778 1.128055 2.229342 3.294724 2.820392 22 O 3.542330 2.514908 1.221313 2.239596 4.574032 23 O 2.488219 3.552607 3.389522 2.235098 2.866575 21 22 23 21 H 0.000000 22 O 2.869305 0.000000 23 O 4.522089 4.440868 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892229 0.545813 1.445975 2 6 0 1.101468 1.323219 0.267390 3 6 0 2.330899 0.998725 -0.643566 4 6 0 2.693194 -0.455153 -0.653281 5 6 0 1.911515 -1.323903 0.316066 6 6 0 1.206277 -0.810277 1.377899 7 1 0 1.817643 1.240458 -1.647248 8 1 0 1.017646 2.424267 0.443413 9 1 0 0.332597 0.938416 2.305405 10 1 0 1.982528 -0.792387 -1.520346 11 1 0 3.603837 -0.872157 -1.052527 12 1 0 2.040442 -2.412375 0.223007 13 1 0 0.889178 -1.470165 2.203516 14 1 0 3.234500 1.617829 -0.563490 15 6 0 -1.596318 -1.188084 -0.286549 16 6 0 -0.285588 -0.722692 -0.746094 17 6 0 -0.256108 0.698592 -0.639906 18 6 0 -1.644139 1.076744 -0.128252 19 8 0 -2.410599 -0.068612 0.046104 20 1 0 0.322671 -1.402169 -1.327892 21 1 0 0.143268 1.411070 -1.417969 22 8 0 -2.157658 2.155208 0.126346 23 8 0 -2.119853 -2.279182 -0.110446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068804 0.7524242 0.5804916 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 462.8704846614 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001886 -0.000638 -0.006318 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) = 0.218685183982E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0005 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 -0.001413158 -0.002509990 0.015067307 2 6 -0.013411119 -0.007115036 0.024019708 3 6 -0.010906037 0.001590734 -0.031929538 4 6 -0.010462179 -0.043815341 -0.089105974 5 6 0.007657190 0.019770567 0.021421319 6 6 -0.017504124 0.007994012 0.009509227 7 1 0.006784355 0.002370473 0.025290665 8 1 0.005848040 -0.005020639 -0.006611180 9 1 0.000624136 0.002838363 0.000517292 10 1 0.014138959 -0.000972943 0.010611996 11 1 -0.004670106 0.008596175 0.032911689 12 1 0.002757157 -0.000895178 0.000400072 13 1 0.001464781 -0.002259508 -0.003399500 14 1 -0.010452429 0.012363550 0.002699519 15 6 -0.004754963 -0.000576367 0.006618152 16 6 0.005785290 -0.006698093 -0.005471069 17 6 0.011983516 0.028115517 0.006747237 18 6 0.000213825 0.001162222 0.013177146 19 8 0.000744712 -0.000050670 0.002001519 20 1 0.006424857 -0.000589193 -0.005056320 21 1 0.007456522 -0.014463132 -0.027224485 22 8 0.000274963 -0.000835549 -0.000763070 23 8 0.001415812 0.001000025 -0.001431712 ------------------------------------------------------------------- Cartesian Forces: Max 0.089105974 RMS 0.016386601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022542905 RMS 0.006593612 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 --- -0.06842 -0.00831 -0.00331 0.00286 0.00472 Eigenvalues --- 0.00520 0.00620 0.00961 0.01141 0.01331 Eigenvalues --- 0.01421 0.01535 0.01672 0.01871 0.02109 Eigenvalues --- 0.02418 0.02693 0.03070 0.03189 0.03330 Eigenvalues --- 0.03469 0.04199 0.04420 0.04558 0.04870 Eigenvalues --- 0.05040 0.05930 0.06653 0.07446 0.07961 Eigenvalues --- 0.08696 0.09180 0.10528 0.11089 0.11305 Eigenvalues --- 0.12151 0.12600 0.14577 0.15402 0.16159 Eigenvalues --- 0.16960 0.19130 0.20000 0.22080 0.24016 Eigenvalues --- 0.24891 0.27422 0.29373 0.33362 0.35306 Eigenvalues --- 0.35972 0.36461 0.36696 0.44001 0.48376 Eigenvalues --- 0.51855 0.55895 0.64366 0.67374 0.73724 Eigenvalues --- 0.91188 1.17500 1.18385 Eigenvectors required to have negative eigenvalues: R6 R10 D65 D69 D66 1 -0.25691 0.25438 -0.25411 0.23863 -0.23253 D43 D41 D50 R17 D57 1 -0.21934 -0.20168 0.20119 -0.18480 0.17772 RFO step: Lambda0=1.263202573D-03 Lambda=-5.60697203D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04076863 RMS(Int)= 0.00228191 Iteration 2 RMS(Cart)= 0.00194077 RMS(Int)= 0.00122823 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00122822 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69722 0.00485 0.00000 0.00276 0.00186 2.69908 R2 2.63361 -0.00434 0.00000 0.00815 0.00752 2.64112 R3 2.07521 0.00043 0.00000 0.00165 0.00165 2.07686 R4 2.95586 -0.02254 0.00000 -0.10396 -0.10683 2.84903 R5 2.11305 -0.00458 0.00000 0.00318 0.00318 2.11623 R6 3.30370 0.00699 0.00000 -0.06604 -0.06747 3.23623 R7 2.83151 0.00696 0.00000 0.01902 0.02011 2.85162 R8 2.17872 -0.00388 0.00000 0.02851 0.02769 2.20641 R9 2.07543 0.00811 0.00000 0.01103 0.01103 2.08646 R10 2.86926 -0.02142 0.00000 -0.09619 -0.09562 2.77364 R11 2.21233 0.00289 0.00000 0.00618 0.00758 2.21991 R12 2.03754 0.02013 0.00000 0.02615 0.02615 2.06370 R13 2.59702 0.00602 0.00000 0.00319 0.00332 2.60035 R14 2.07874 0.00101 0.00000 0.00615 0.00615 2.08489 R15 2.08526 0.00020 0.00000 -0.00177 -0.00177 2.08349 R16 3.20987 0.00567 0.00000 0.10386 0.10514 3.31501 R17 3.36137 -0.00244 0.00000 -0.01024 -0.00834 3.35303 R18 2.76816 -0.00353 0.00000 0.01999 0.02001 2.78818 R19 2.69041 -0.00030 0.00000 0.00419 0.00425 2.69466 R20 2.31103 -0.00091 0.00000 -0.00064 -0.00064 2.31039 R21 2.69390 0.00859 0.00000 0.01967 0.01866 2.71256 R22 2.04419 0.00043 0.00000 0.00407 0.00440 2.04859 R23 2.88542 -0.01171 0.00000 0.01367 0.01361 2.89903 R24 2.13171 -0.00700 0.00000 0.01602 0.01688 2.14860 R25 2.62509 -0.00008 0.00000 -0.00229 -0.00225 2.62284 R26 2.30795 -0.00045 0.00000 -0.00025 -0.00025 2.30770 A1 2.04499 0.00485 0.00000 0.00337 0.00243 2.04742 A2 2.12494 -0.00455 0.00000 -0.00607 -0.00556 2.11938 A3 2.09549 -0.00026 0.00000 0.00141 0.00184 2.09732 A4 2.07503 -0.00345 0.00000 -0.01991 -0.01942 2.05561 A5 1.97724 -0.00237 0.00000 -0.00541 -0.00544 1.97180 A6 1.69119 0.01435 0.00000 0.02524 0.02612 1.71731 A7 1.93358 0.00354 0.00000 0.01316 0.01298 1.94656 A8 1.80697 -0.00687 0.00000 0.00818 0.00719 1.81416 A9 1.95552 -0.00511 0.00000 -0.02075 -0.02076 1.93476 A10 1.97699 -0.00103 0.00000 0.02016 0.02177 1.99876 A11 1.68464 0.01400 0.00000 0.05571 0.05471 1.73935 A12 2.07976 -0.01089 0.00000 -0.05731 -0.05774 2.02201 A13 1.88120 -0.00556 0.00000 -0.04246 -0.04291 1.83829 A14 1.92678 0.00743 0.00000 0.02123 0.02107 1.94785 A15 1.88762 -0.00366 0.00000 0.00329 0.00471 1.89233 A16 2.01148 0.00437 0.00000 -0.00175 -0.00429 2.00719 A17 1.70876 -0.00127 0.00000 0.03322 0.03446 1.74322 A18 2.19184 -0.00863 0.00000 -0.04063 -0.04370 2.14813 A19 1.56630 0.02118 0.00000 0.07913 0.07783 1.64413 A20 2.03747 -0.00156 0.00000 0.00072 -0.00426 2.03321 A21 1.69818 0.00115 0.00000 0.02801 0.02883 1.72701 A22 2.14554 -0.00049 0.00000 0.00866 0.00955 2.15509 A23 2.03959 -0.00198 0.00000 -0.00966 -0.01003 2.02956 A24 2.08900 0.00210 0.00000 0.00217 0.00159 2.09059 A25 2.11420 -0.00585 0.00000 -0.01402 -0.01410 2.10009 A26 2.07213 0.00415 0.00000 0.00643 0.00646 2.07858 A27 2.09677 0.00174 0.00000 0.00761 0.00765 2.10443 A28 1.92025 -0.00506 0.00000 -0.03239 -0.03111 1.88913 A29 2.19577 -0.00313 0.00000 -0.08624 -0.08502 2.11075 A30 1.91267 -0.00106 0.00000 0.00131 0.00120 1.91387 A31 2.36268 0.00162 0.00000 0.00258 0.00263 2.36531 A32 2.00760 -0.00055 0.00000 -0.00387 -0.00382 2.00378 A33 1.88798 -0.00315 0.00000 -0.00626 -0.00630 1.88168 A34 2.06270 0.00087 0.00000 0.01279 0.01364 2.07634 A35 2.28457 0.00284 0.00000 0.01103 0.00866 2.29323 A36 1.99428 0.00109 0.00000 0.00307 0.00387 1.99815 A37 2.03032 -0.00787 0.00000 -0.02793 -0.02955 2.00077 A38 1.42768 0.00998 0.00000 0.08628 0.08828 1.51596 A39 1.82666 0.00280 0.00000 -0.00097 -0.00069 1.82597 A40 2.19648 -0.00516 0.00000 -0.05475 -0.05752 2.13896 A41 1.97855 -0.00139 0.00000 0.00329 0.00322 1.98176 A42 1.91711 -0.00110 0.00000 0.00237 0.00213 1.91924 A43 2.30605 0.00151 0.00000 -0.00276 -0.00263 2.30341 A44 2.05999 -0.00042 0.00000 0.00038 0.00049 2.06048 A45 1.87908 0.00249 0.00000 0.00460 0.00446 1.88353 A46 1.94719 -0.00844 0.00000 0.04032 0.04128 1.98847 A47 1.95914 -0.00823 0.00000 -0.08071 -0.08242 1.87671 D1 -0.63297 -0.00192 0.00000 -0.01539 -0.01482 -0.64779 D2 -2.94986 -0.00101 0.00000 -0.00818 -0.00812 -2.95798 D3 1.28044 -0.00217 0.00000 0.00373 0.00339 1.28383 D4 2.71006 -0.00216 0.00000 -0.00837 -0.00799 2.70208 D5 0.39318 -0.00125 0.00000 -0.00116 -0.00129 0.39189 D6 -1.65971 -0.00241 0.00000 0.01075 0.01022 -1.64949 D7 0.20372 -0.00258 0.00000 0.02188 0.02171 0.22543 D8 -2.95208 0.00022 0.00000 0.02304 0.02249 -2.92959 D9 -3.13575 -0.00288 0.00000 0.01407 0.01408 -3.12167 D10 -0.00836 -0.00008 0.00000 0.01522 0.01485 0.00649 D11 0.56667 0.00607 0.00000 0.02974 0.02943 0.59610 D12 2.53141 0.00666 0.00000 0.01647 0.01698 2.54839 D13 -1.74434 0.00738 0.00000 0.03558 0.03446 -1.70988 D14 2.90232 0.00273 0.00000 0.01517 0.01516 2.91748 D15 -1.41612 0.00332 0.00000 0.00190 0.00271 -1.41341 D16 0.59131 0.00405 0.00000 0.02100 0.02019 0.61150 D17 -1.28156 -0.00551 0.00000 0.00200 0.00133 -1.28023 D18 0.68318 -0.00492 0.00000 -0.01127 -0.01112 0.67206 D19 2.69061 -0.00420 0.00000 0.00783 0.00636 2.69697 D20 -0.93984 0.00073 0.00000 -0.01854 -0.01832 -0.95816 D21 1.19285 -0.00106 0.00000 -0.04081 -0.04039 1.15246 D22 -3.13438 0.00178 0.00000 0.00264 0.00238 -3.13200 D23 1.18916 0.00019 0.00000 -0.02837 -0.02730 1.16186 D24 -2.96133 -0.00160 0.00000 -0.05064 -0.04937 -3.01070 D25 -1.00538 0.00123 0.00000 -0.00720 -0.00659 -1.01197 D26 -3.00972 -0.00230 0.00000 -0.01825 -0.01812 -3.02784 D27 -0.87702 -0.00409 0.00000 -0.04052 -0.04020 -0.91722 D28 1.07893 -0.00126 0.00000 0.00292 0.00258 1.08151 D29 -0.10489 -0.00882 0.00000 -0.04376 -0.04417 -0.14905 D30 1.52641 0.01499 0.00000 0.06041 0.05935 1.58576 D31 -2.92601 0.01259 0.00000 0.10835 0.10608 -2.81993 D32 -1.94682 -0.02187 0.00000 -0.09582 -0.09474 -2.04157 D33 -0.31553 0.00193 0.00000 0.00834 0.00877 -0.30675 D34 1.51524 -0.00047 0.00000 0.05628 0.05550 1.57074 D35 2.27816 -0.01834 0.00000 -0.08660 -0.08641 2.19175 D36 -2.37373 0.00547 0.00000 0.01757 0.01711 -2.35662 D37 -0.54297 0.00307 0.00000 0.06551 0.06384 -0.47913 D38 -0.20918 0.00006 0.00000 0.00974 0.00722 -0.20196 D39 1.83323 0.00318 0.00000 0.04263 0.03985 1.87308 D40 -2.36668 0.00689 0.00000 0.04606 0.04367 -2.32301 D41 -0.30713 0.00414 0.00000 0.04156 0.04172 -0.26541 D42 2.97931 0.00684 0.00000 0.03220 0.03258 3.01189 D43 -2.02843 -0.00483 0.00000 -0.03280 -0.03378 -2.06221 D44 1.25801 -0.00214 0.00000 -0.04217 -0.04292 1.21509 D45 2.54351 -0.01679 0.00000 -0.10448 -0.10585 2.43766 D46 -0.45323 -0.01409 0.00000 -0.11384 -0.11500 -0.56823 D47 -1.60297 -0.00458 0.00000 0.05338 0.05183 -1.55114 D48 0.41236 0.00298 0.00000 0.06564 0.06623 0.47859 D49 2.45330 0.00446 0.00000 0.07923 0.07903 2.53233 D50 0.27909 0.00074 0.00000 -0.03425 -0.03502 0.24407 D51 -2.84810 -0.00212 0.00000 -0.03541 -0.03579 -2.88389 D52 -3.01129 -0.00236 0.00000 -0.02555 -0.02646 -3.03774 D53 0.14471 -0.00522 0.00000 -0.02671 -0.02723 0.11748 D54 -0.62559 0.00118 0.00000 0.04972 0.04988 -0.57571 D55 0.92651 -0.00422 0.00000 -0.04058 -0.03903 0.88749 D56 0.04809 0.00039 0.00000 -0.02285 -0.02343 0.02465 D57 -2.80142 -0.00176 0.00000 -0.07630 -0.07681 -2.87823 D58 -3.06850 -0.00025 0.00000 -0.02397 -0.02396 -3.09246 D59 0.36518 -0.00240 0.00000 -0.07742 -0.07734 0.28784 D60 -0.04625 -0.00011 0.00000 0.01505 0.01562 -0.03063 D61 3.07596 0.00042 0.00000 0.01600 0.01612 3.09207 D62 2.21092 -0.00799 0.00000 -0.01472 -0.01549 2.19543 D63 -0.02962 -0.00072 0.00000 0.02012 0.02050 -0.00912 D64 -2.36841 0.00351 0.00000 0.07410 0.07253 -2.29588 D65 -1.27310 -0.00615 0.00000 0.04768 0.04756 -1.22554 D66 2.76955 0.00112 0.00000 0.08252 0.08355 2.85310 D67 0.43075 0.00535 0.00000 0.13650 0.13558 0.56634 D68 -2.94678 0.00758 0.00000 0.02163 0.02308 -2.92370 D69 0.56517 0.00616 0.00000 -0.04288 -0.04250 0.52266 D70 -2.21656 0.00252 0.00000 0.00508 0.00415 -2.21241 D71 0.93509 0.00328 0.00000 0.00512 0.00499 0.94008 D72 0.00197 0.00071 0.00000 -0.01128 -0.01146 -0.00950 D73 -3.12957 0.00148 0.00000 -0.01124 -0.01062 -3.14019 D74 2.45541 -0.00521 0.00000 -0.08784 -0.08991 2.36550 D75 -0.67613 -0.00445 0.00000 -0.08780 -0.08907 -0.76520 D76 0.84865 -0.00365 0.00000 -0.04635 -0.04357 0.80508 D77 -1.14251 -0.01141 0.00000 -0.10385 -0.09829 -1.24080 D78 2.85938 -0.00821 0.00000 -0.04132 -0.03737 2.82201 D79 0.02723 -0.00039 0.00000 -0.00229 -0.00253 0.02470 D80 -3.12281 -0.00102 0.00000 -0.00235 -0.00326 -3.12607 Item Value Threshold Converged? Maximum Force 0.022543 0.000450 NO RMS Force 0.006594 0.000300 NO Maximum Displacement 0.165198 0.001800 NO RMS Displacement 0.041285 0.001200 NO Predicted change in Energy=-2.773372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611506 2.272873 0.654739 2 6 0 0.657486 2.914196 0.519159 3 6 0 1.726913 2.575889 1.526562 4 6 0 1.697580 1.148641 2.015658 5 6 0 0.526844 0.371506 1.591729 6 6 0 -0.614628 0.939744 1.074386 7 1 0 2.670344 2.648372 0.842510 8 1 0 0.574008 4.020127 0.364137 9 1 0 -1.529626 2.729579 0.259352 10 1 0 2.418637 0.652274 1.232281 11 1 0 2.192703 0.822564 2.932787 12 1 0 0.543786 -0.705934 1.828497 13 1 0 -1.546400 0.355478 0.996836 14 1 0 1.845295 3.289193 2.360967 15 6 0 0.374321 0.201453 -1.983978 16 6 0 1.172400 0.701486 -0.848215 17 6 0 1.179362 2.135389 -0.913982 18 6 0 0.351372 2.469833 -2.161400 19 8 0 -0.084328 1.300262 -2.768577 20 1 0 1.796635 0.006103 -0.298694 21 1 0 2.133468 2.747301 -0.824612 22 8 0 0.043977 3.533463 -2.676649 23 8 0 0.012120 -0.897454 -2.378921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428291 0.000000 3 C 2.513980 1.507643 0.000000 4 C 2.906523 2.537417 1.509010 0.000000 5 C 2.406031 2.762742 2.510720 1.467746 0.000000 6 C 1.397622 2.413506 2.892101 2.505182 1.376044 7 H 3.308594 2.055922 1.167580 2.138162 3.215593 8 H 2.131382 1.119858 2.183173 3.497908 3.849888 9 H 1.099025 2.210213 3.497784 3.999854 3.400707 10 H 3.484488 2.954062 2.065279 1.174727 1.945999 11 H 3.893133 3.543644 2.295338 1.092062 2.185629 12 H 3.403777 3.851316 3.501617 2.192196 1.103279 13 H 2.160431 3.410620 3.990666 3.491491 2.156964 14 H 3.159113 2.223459 1.104105 2.173251 3.292862 15 C 3.496492 3.702007 4.448746 4.318016 3.582996 16 C 2.812551 2.651591 3.075783 2.945765 2.545379 17 C 2.384742 1.712539 2.539707 3.134488 3.132994 18 C 2.982710 2.734330 3.937566 4.583190 4.303457 19 O 3.597635 3.736881 4.832809 5.107552 4.499821 20 H 3.441863 3.228552 3.152812 2.582912 2.306423 21 H 3.154115 2.003023 2.392214 3.288289 3.750246 22 O 3.621724 3.312563 4.627765 5.517202 5.333871 23 O 4.432040 4.831568 5.500676 5.132213 4.200151 6 7 8 9 10 6 C 0.000000 7 H 3.710016 0.000000 8 H 3.377287 2.550525 0.000000 9 H 2.169104 4.241040 2.470176 0.000000 10 H 3.050945 2.049313 3.936846 4.566242 0.000000 11 H 3.368752 2.816198 4.409370 4.963839 1.723881 12 H 2.149154 4.092162 4.947819 4.308597 2.390663 13 H 1.102533 4.802303 4.280898 2.486065 3.983094 14 H 3.636816 1.843114 2.477451 4.014978 2.925064 15 C 3.297981 4.387273 4.487292 3.879300 3.837549 16 C 2.635646 2.982072 3.583468 3.555392 2.425694 17 C 2.932845 2.360391 2.356327 3.011377 2.888231 18 C 3.707376 3.799077 2.971752 3.076631 4.369688 19 O 3.896095 4.737676 4.200591 3.646942 4.763568 20 H 2.927665 3.007873 4.248123 4.335061 1.774347 21 H 3.798090 1.754229 2.337760 3.820151 2.949791 22 O 4.607754 4.479472 3.124764 3.426741 5.405552 23 O 3.961495 5.478746 5.658859 4.742662 4.608010 11 12 13 14 15 11 H 0.000000 12 H 2.504933 0.000000 13 H 4.236386 2.487395 0.000000 14 H 2.555764 4.235386 4.687338 0.000000 15 C 5.278908 3.922631 3.549386 5.529598 0.000000 16 C 3.918119 3.088814 3.303908 4.177064 1.475439 17 C 4.189034 3.999784 3.774797 3.535537 2.352253 18 C 5.661690 5.103116 4.248116 4.832697 2.275424 19 O 6.157809 5.054942 4.148325 5.830224 1.425951 20 H 3.356479 2.569352 3.602269 4.225500 2.213892 21 H 4.222105 4.635829 4.751834 3.244165 3.304553 22 O 6.590278 6.206338 5.111103 5.355557 3.419241 23 O 5.993968 4.245199 3.923590 6.584458 1.222607 16 17 18 19 20 16 C 0.000000 17 C 1.435427 0.000000 18 C 2.350658 1.534103 0.000000 19 O 2.371853 2.394551 1.387947 0.000000 20 H 1.084066 2.300753 3.410048 3.363508 0.000000 21 H 2.260436 1.136988 2.244963 3.285049 2.811444 22 O 3.554800 2.520060 1.221180 2.238772 4.600951 23 O 2.499184 3.564638 3.391317 2.234075 2.885871 21 22 23 21 H 0.000000 22 O 2.900701 0.000000 23 O 4.494468 4.441023 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886169 0.595268 1.412339 2 6 0 1.075518 1.324049 0.198650 3 6 0 2.272791 0.977469 -0.649529 4 6 0 2.654899 -0.482186 -0.626916 5 6 0 1.934644 -1.296822 0.358923 6 6 0 1.212281 -0.763734 1.401759 7 1 0 1.821288 1.161882 -1.710368 8 1 0 0.973760 2.431137 0.333126 9 1 0 0.325301 1.022108 2.255601 10 1 0 2.022527 -0.870203 -1.537703 11 1 0 3.637431 -0.845948 -0.934988 12 1 0 2.102900 -2.386060 0.309183 13 1 0 0.893985 -1.398020 2.245529 14 1 0 3.154663 1.630475 -0.527320 15 6 0 -1.589057 -1.200407 -0.283026 16 6 0 -0.275917 -0.739849 -0.773403 17 6 0 -0.250663 0.692427 -0.681740 18 6 0 -1.628060 1.068900 -0.120921 19 8 0 -2.387258 -0.075654 0.079105 20 1 0 0.355016 -1.434620 -1.316004 21 1 0 0.085790 1.354723 -1.542498 22 8 0 -2.132699 2.147475 0.149812 23 8 0 -2.121080 -2.286340 -0.102838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079896 0.7623722 0.5877240 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 463.7907100180 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008737 -0.000855 -0.001698 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.183572190281E-03 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.011263639 -0.010252734 0.012542842 2 6 -0.023706213 -0.004438137 -0.003965067 3 6 0.023112866 -0.003564852 -0.010872714 4 6 0.019483192 -0.021963117 -0.061209476 5 6 -0.013075256 -0.001679478 0.006665234 6 6 -0.017293742 0.014175276 0.006672958 7 1 -0.001998495 0.005051161 0.026638681 8 1 0.004440125 -0.003495133 -0.006107255 9 1 0.000693819 0.002196447 0.001085345 10 1 0.008307326 0.001969387 0.014304733 11 1 -0.006481504 0.010783798 0.022269688 12 1 0.000442958 -0.001129345 -0.001157923 13 1 0.001231572 -0.001750728 -0.002471401 14 1 -0.006146869 0.006620772 0.002993321 15 6 0.001324096 0.004795960 0.013596178 16 6 -0.004725329 -0.006332646 -0.011749806 17 6 0.012122688 0.024282318 0.004613400 18 6 0.005440937 -0.001990343 0.014670835 19 8 0.002312747 -0.001112267 0.004030813 20 1 0.005191878 0.001450992 -0.008051769 21 1 -0.000824401 -0.014013123 -0.023139888 22 8 -0.000020953 -0.000516474 -0.000579466 23 8 0.001432198 0.000912266 -0.000779262 ------------------------------------------------------------------- Cartesian Forces: Max 0.061209476 RMS 0.012708512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016784553 RMS 0.005412247 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 --- -0.06706 -0.01237 -0.00359 0.00280 0.00411 Eigenvalues --- 0.00558 0.00633 0.00957 0.01114 0.01317 Eigenvalues --- 0.01457 0.01539 0.01643 0.02081 0.02188 Eigenvalues --- 0.02474 0.02692 0.03083 0.03209 0.03391 Eigenvalues --- 0.03829 0.04114 0.04284 0.04521 0.04972 Eigenvalues --- 0.05125 0.05924 0.06707 0.07525 0.08002 Eigenvalues --- 0.08683 0.09187 0.10526 0.11053 0.11302 Eigenvalues --- 0.12078 0.13004 0.14851 0.15569 0.16879 Eigenvalues --- 0.17149 0.19139 0.20117 0.23237 0.24539 Eigenvalues --- 0.26270 0.27675 0.29560 0.33250 0.35292 Eigenvalues --- 0.36003 0.36457 0.36690 0.43980 0.48381 Eigenvalues --- 0.51948 0.55691 0.64312 0.67201 0.73709 Eigenvalues --- 0.90852 1.17501 1.18384 Eigenvectors required to have negative eigenvalues: R6 D43 R10 D65 D69 1 -0.29969 -0.23068 0.22780 -0.22456 0.21724 D45 D66 D50 R17 D41 1 -0.19836 -0.19059 0.18839 -0.18829 -0.18676 RFO step: Lambda0=6.902966545D-03 Lambda=-4.07674578D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.03806970 RMS(Int)= 0.00217555 Iteration 2 RMS(Cart)= 0.00172323 RMS(Int)= 0.00085455 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00085452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69908 0.01379 0.00000 -0.00508 -0.00543 2.69365 R2 2.64112 -0.00917 0.00000 0.00310 0.00238 2.64350 R3 2.07686 -0.00006 0.00000 0.00062 0.00062 2.07748 R4 2.84903 0.00704 0.00000 0.12496 0.12455 2.97358 R5 2.11623 -0.00294 0.00000 -0.00180 -0.00180 2.11443 R6 3.23623 -0.00101 0.00000 -0.03849 -0.03825 3.19798 R7 2.85162 0.00145 0.00000 0.00979 0.01119 2.86281 R8 2.20641 -0.01169 0.00000 -0.06502 -0.06565 2.14076 R9 2.08646 0.00588 0.00000 0.00968 0.00968 2.09614 R10 2.77364 0.01492 0.00000 -0.03871 -0.03855 2.73509 R11 2.21991 -0.00266 0.00000 -0.01539 -0.01503 2.20488 R12 2.06370 0.01254 0.00000 0.02326 0.02326 2.08696 R13 2.60035 0.00849 0.00000 -0.01326 -0.01370 2.58665 R14 2.08489 0.00086 0.00000 0.00032 0.00032 2.08521 R15 2.08349 0.00006 0.00000 0.00123 0.00123 2.08471 R16 3.31501 0.01015 0.00000 0.15624 0.15560 3.47061 R17 3.35303 -0.00043 0.00000 0.05240 0.05384 3.40687 R18 2.78818 -0.01508 0.00000 -0.04617 -0.04600 2.74218 R19 2.69466 -0.00308 0.00000 0.00459 0.00467 2.69932 R20 2.31039 -0.00099 0.00000 0.00157 0.00157 2.31196 R21 2.71256 0.00291 0.00000 -0.00910 -0.01000 2.70256 R22 2.04859 -0.00189 0.00000 -0.00503 -0.00462 2.04396 R23 2.89903 -0.01678 0.00000 -0.03361 -0.03377 2.86526 R24 2.14860 -0.00786 0.00000 -0.01324 -0.01345 2.13515 R25 2.62284 -0.00172 0.00000 -0.00064 -0.00076 2.62208 R26 2.30770 -0.00020 0.00000 0.00152 0.00152 2.30922 A1 2.04742 0.00418 0.00000 0.00379 0.00362 2.05104 A2 2.11938 -0.00335 0.00000 -0.00625 -0.00611 2.11327 A3 2.09732 -0.00080 0.00000 0.00281 0.00285 2.10018 A4 2.05561 -0.00022 0.00000 -0.00936 -0.00933 2.04627 A5 1.97180 -0.00329 0.00000 0.01131 0.01120 1.98299 A6 1.71731 0.01337 0.00000 0.03907 0.03983 1.75714 A7 1.94656 0.00228 0.00000 -0.00616 -0.00603 1.94053 A8 1.81416 -0.00859 0.00000 -0.00805 -0.00887 1.80530 A9 1.93476 -0.00329 0.00000 -0.02621 -0.02664 1.90812 A10 1.99876 -0.00397 0.00000 -0.03512 -0.03471 1.96405 A11 1.73935 0.00888 0.00000 0.01328 0.01301 1.75235 A12 2.02201 -0.00515 0.00000 -0.01886 -0.01884 2.00317 A13 1.83829 -0.00118 0.00000 0.03144 0.03214 1.87043 A14 1.94785 0.00497 0.00000 0.01239 0.01070 1.95855 A15 1.89233 -0.00289 0.00000 0.00597 0.00558 1.89791 A16 2.00719 0.00105 0.00000 0.02741 0.02597 2.03317 A17 1.74322 -0.00139 0.00000 0.03217 0.03297 1.77620 A18 2.14813 -0.00722 0.00000 -0.06108 -0.06475 2.08338 A19 1.64413 0.01675 0.00000 0.04686 0.04392 1.68805 A20 2.03321 -0.00072 0.00000 -0.02779 -0.03219 2.00101 A21 1.72701 0.00108 0.00000 0.05784 0.06037 1.78738 A22 2.15509 0.00041 0.00000 0.01679 0.01698 2.17208 A23 2.02956 0.00022 0.00000 -0.00621 -0.00692 2.02264 A24 2.09059 -0.00089 0.00000 -0.00423 -0.00500 2.08559 A25 2.10009 -0.00278 0.00000 0.00946 0.00916 2.10926 A26 2.07858 0.00244 0.00000 -0.00532 -0.00517 2.07341 A27 2.10443 0.00039 0.00000 -0.00415 -0.00400 2.10043 A28 1.88913 -0.00228 0.00000 0.00429 0.00420 1.89333 A29 2.11075 -0.00157 0.00000 -0.05597 -0.05702 2.05373 A30 1.91387 -0.00082 0.00000 -0.00433 -0.00419 1.90968 A31 2.36531 0.00078 0.00000 0.00933 0.00925 2.37457 A32 2.00378 0.00005 0.00000 -0.00490 -0.00497 1.99881 A33 1.88168 -0.00054 0.00000 0.01044 0.01003 1.89171 A34 2.07634 -0.00131 0.00000 0.00865 0.00820 2.08454 A35 2.29323 0.00219 0.00000 0.00214 -0.00057 2.29265 A36 1.99815 0.00163 0.00000 -0.00114 -0.00148 1.99667 A37 2.00077 -0.00738 0.00000 -0.02969 -0.03044 1.97033 A38 1.51596 0.00887 0.00000 0.05300 0.05424 1.57021 A39 1.82597 0.00203 0.00000 0.00020 0.00090 1.82687 A40 2.13896 -0.00494 0.00000 -0.02340 -0.02483 2.11413 A41 1.98176 -0.00063 0.00000 0.00264 0.00280 1.98456 A42 1.91924 -0.00201 0.00000 -0.00219 -0.00256 1.91668 A43 2.30341 0.00179 0.00000 0.00416 0.00433 2.30774 A44 2.06048 0.00021 0.00000 -0.00190 -0.00173 2.05875 A45 1.88353 0.00133 0.00000 -0.00395 -0.00414 1.87939 A46 1.98847 -0.00396 0.00000 0.08095 0.08207 2.07054 A47 1.87671 -0.00452 0.00000 -0.03411 -0.03470 1.84201 D1 -0.64779 -0.00178 0.00000 0.00498 0.00514 -0.64265 D2 -2.95798 -0.00146 0.00000 0.01193 0.01203 -2.94595 D3 1.28383 -0.00378 0.00000 0.01627 0.01583 1.29966 D4 2.70208 -0.00191 0.00000 0.00270 0.00279 2.70487 D5 0.39189 -0.00158 0.00000 0.00965 0.00968 0.40157 D6 -1.64949 -0.00390 0.00000 0.01399 0.01348 -1.63601 D7 0.22543 -0.00366 0.00000 0.02998 0.02970 0.25514 D8 -2.92959 0.00000 0.00000 0.02911 0.02877 -2.90082 D9 -3.12167 -0.00387 0.00000 0.03109 0.03092 -3.09076 D10 0.00649 -0.00021 0.00000 0.03022 0.02998 0.03647 D11 0.59610 0.00467 0.00000 -0.00754 -0.00756 0.58854 D12 2.54839 0.00682 0.00000 0.02345 0.02362 2.57201 D13 -1.70988 0.00671 0.00000 0.03078 0.03013 -1.67975 D14 2.91748 0.00189 0.00000 -0.00659 -0.00655 2.91093 D15 -1.41341 0.00404 0.00000 0.02440 0.02462 -1.38878 D16 0.61150 0.00393 0.00000 0.03173 0.03113 0.64264 D17 -1.28023 -0.00597 0.00000 -0.04567 -0.04602 -1.32625 D18 0.67206 -0.00382 0.00000 -0.01468 -0.01484 0.65722 D19 2.69697 -0.00393 0.00000 -0.00734 -0.00834 2.68864 D20 -0.95816 0.00041 0.00000 0.01355 0.01260 -0.94557 D21 1.15246 -0.00145 0.00000 -0.01102 -0.01117 1.14128 D22 -3.13200 0.00100 0.00000 0.01288 0.01225 -3.11975 D23 1.16186 0.00247 0.00000 0.01572 0.01488 1.17674 D24 -3.01070 0.00061 0.00000 -0.00884 -0.00889 -3.01960 D25 -1.01197 0.00307 0.00000 0.01506 0.01453 -0.99745 D26 -3.02784 -0.00150 0.00000 -0.00952 -0.00999 -3.03783 D27 -0.91722 -0.00336 0.00000 -0.03409 -0.03376 -0.95098 D28 1.08151 -0.00090 0.00000 -0.01019 -0.01034 1.07117 D29 -0.14905 -0.00709 0.00000 -0.02352 -0.02376 -0.17281 D30 1.58576 0.01144 0.00000 0.05263 0.05187 1.63763 D31 -2.81993 0.00896 0.00000 0.12523 0.12324 -2.69669 D32 -2.04157 -0.01518 0.00000 -0.04175 -0.04127 -2.08284 D33 -0.30675 0.00335 0.00000 0.03440 0.03435 -0.27240 D34 1.57074 0.00087 0.00000 0.10700 0.10572 1.67646 D35 2.19175 -0.01360 0.00000 -0.07374 -0.07364 2.11811 D36 -2.35662 0.00494 0.00000 0.00241 0.00198 -2.35464 D37 -0.47913 0.00246 0.00000 0.07501 0.07335 -0.40577 D38 -0.20196 -0.00007 0.00000 0.00574 0.00510 -0.19686 D39 1.87308 -0.00120 0.00000 -0.01638 -0.01609 1.85698 D40 -2.32301 0.00252 0.00000 0.01804 0.01764 -2.30537 D41 -0.26541 0.00328 0.00000 0.05638 0.05719 -0.20822 D42 3.01189 0.00554 0.00000 0.00284 0.00365 3.01554 D43 -2.06221 -0.00366 0.00000 -0.00783 -0.00912 -2.07133 D44 1.21509 -0.00140 0.00000 -0.06136 -0.06266 1.15243 D45 2.43766 -0.01355 0.00000 -0.09288 -0.09305 2.34460 D46 -0.56823 -0.01129 0.00000 -0.14641 -0.14659 -0.71482 D47 -1.55114 -0.00338 0.00000 0.06495 0.06332 -1.48782 D48 0.47859 0.00133 0.00000 0.10936 0.10885 0.58744 D49 2.53233 0.00440 0.00000 0.10056 0.09931 2.63164 D50 0.24407 0.00196 0.00000 -0.05238 -0.05275 0.19132 D51 -2.88389 -0.00176 0.00000 -0.05149 -0.05179 -2.93568 D52 -3.03774 -0.00028 0.00000 0.00287 0.00253 -3.03521 D53 0.11748 -0.00401 0.00000 0.00376 0.00350 0.12097 D54 -0.57571 0.00183 0.00000 0.03353 0.03348 -0.54223 D55 0.88749 -0.00427 0.00000 -0.05298 -0.05280 0.83469 D56 0.02465 0.00059 0.00000 -0.01298 -0.01301 0.01164 D57 -2.87823 -0.00102 0.00000 -0.09079 -0.09098 -2.96921 D58 -3.09246 -0.00024 0.00000 -0.01875 -0.01868 -3.11114 D59 0.28784 -0.00184 0.00000 -0.09657 -0.09665 0.19119 D60 -0.03063 -0.00008 0.00000 0.00516 0.00527 -0.02536 D61 3.09207 0.00056 0.00000 0.00984 0.00982 3.10189 D62 2.19543 -0.00770 0.00000 -0.02408 -0.02435 2.17108 D63 -0.00912 -0.00086 0.00000 0.01455 0.01463 0.00552 D64 -2.29588 0.00235 0.00000 0.03149 0.03132 -2.26456 D65 -1.22554 -0.00657 0.00000 0.06850 0.06823 -1.15731 D66 2.85310 0.00027 0.00000 0.10712 0.10722 2.96032 D67 0.56634 0.00347 0.00000 0.12406 0.12390 0.69024 D68 -2.92370 0.00583 0.00000 0.03760 0.03800 -2.88570 D69 0.52266 0.00442 0.00000 -0.06346 -0.06302 0.45965 D70 -2.21241 0.00207 0.00000 0.00868 0.00857 -2.20384 D71 0.94008 0.00257 0.00000 0.00093 0.00100 0.94108 D72 -0.00950 0.00084 0.00000 -0.01221 -0.01204 -0.02153 D73 -3.14019 0.00134 0.00000 -0.01995 -0.01961 3.12339 D74 2.36550 -0.00462 0.00000 -0.04190 -0.04274 2.32276 D75 -0.76520 -0.00412 0.00000 -0.04964 -0.05030 -0.81550 D76 0.80508 0.00055 0.00000 -0.01678 -0.01597 0.78912 D77 -1.24080 -0.00623 0.00000 -0.04571 -0.04412 -1.28492 D78 2.82201 -0.00361 0.00000 -0.02486 -0.02359 2.79841 D79 0.02470 -0.00049 0.00000 0.00426 0.00414 0.02884 D80 -3.12607 -0.00090 0.00000 0.01083 0.01053 -3.11554 Item Value Threshold Converged? Maximum Force 0.016785 0.000450 NO RMS Force 0.005412 0.000300 NO Maximum Displacement 0.146063 0.001800 NO RMS Displacement 0.038275 0.001200 NO Predicted change in Energy=-1.769577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614026 2.258366 0.647257 2 6 0 0.648535 2.897346 0.475620 3 6 0 1.776639 2.555137 1.517896 4 6 0 1.699467 1.123704 2.007862 5 6 0 0.515202 0.377951 1.638828 6 6 0 -0.612133 0.933651 1.096692 7 1 0 2.694709 2.633964 0.858914 8 1 0 0.573303 4.001225 0.309049 9 1 0 -1.536874 2.711010 0.257334 10 1 0 2.433619 0.583058 1.279794 11 1 0 2.115410 0.867046 2.998193 12 1 0 0.523384 -0.695821 1.892878 13 1 0 -1.541941 0.344990 1.019588 14 1 0 1.873668 3.279418 2.352395 15 6 0 0.400891 0.222175 -2.002967 16 6 0 1.194540 0.722648 -0.896021 17 6 0 1.186622 2.151915 -0.945178 18 6 0 0.329816 2.490012 -2.149559 19 8 0 -0.098788 1.322427 -2.764644 20 1 0 1.782740 0.030977 -0.308217 21 1 0 2.147648 2.743600 -0.890854 22 8 0 -0.018947 3.555253 -2.636256 23 8 0 0.057277 -0.877713 -2.414031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425418 0.000000 3 C 2.561516 1.573551 0.000000 4 C 2.913924 2.568663 1.514933 0.000000 5 C 2.407141 2.778161 2.519123 1.447348 0.000000 6 C 1.398880 2.414770 2.917681 2.491957 1.368795 7 H 3.336705 2.098359 1.132839 2.142772 3.232353 8 H 2.135811 1.118908 2.236180 3.526236 3.860025 9 H 1.099353 2.204174 3.548617 4.007218 3.400398 10 H 3.534812 3.031360 2.092226 1.166774 1.962472 11 H 3.861669 3.554886 2.270616 1.104372 2.155864 12 H 3.401837 3.864599 3.504281 2.169577 1.103447 13 H 2.158857 3.407141 4.018212 3.477041 2.148577 14 H 3.184126 2.273590 1.109228 2.190012 3.282242 15 C 3.492824 3.655306 4.442057 4.311126 3.646918 16 C 2.830380 2.628466 3.086073 2.974615 2.646842 17 C 2.406141 1.692298 2.564652 3.168702 3.205439 18 C 2.960858 2.675644 3.943065 4.585509 4.341319 19 O 3.575265 3.679426 4.834971 5.103923 4.545282 20 H 3.408619 3.180706 3.115463 2.562267 2.349049 21 H 3.198137 2.034264 2.444431 3.350744 3.828899 22 O 3.580153 3.249946 4.634797 5.516631 5.353214 23 O 4.433635 4.790693 5.495517 5.124022 4.267559 6 7 8 9 10 6 C 0.000000 7 H 3.725964 0.000000 8 H 3.381663 2.583044 0.000000 9 H 2.172251 4.274825 2.473898 0.000000 10 H 3.071327 2.109863 4.010858 4.619353 0.000000 11 H 3.325603 2.834449 4.408250 4.924601 1.770537 12 H 2.139741 4.107456 4.957141 4.304203 2.379160 13 H 1.103181 4.818134 4.283360 2.485781 3.991173 14 H 3.641239 1.822418 2.527294 4.042792 2.955398 15 C 3.337709 4.389611 4.433549 3.880489 3.877982 16 C 2.698054 2.997237 3.547844 3.569935 2.507782 17 C 2.981429 2.400301 2.317152 3.029200 2.994463 18 C 3.721246 3.829406 2.896170 3.053933 4.452294 19 O 3.914662 4.759614 4.132221 3.623341 4.828792 20 H 2.919590 2.994899 4.196025 4.303750 1.802836 21 H 3.852616 1.836569 2.345197 3.859417 3.075945 22 O 4.599952 4.519836 3.037181 3.374864 5.494039 23 O 4.006784 5.477233 5.611192 4.749362 4.628736 11 12 13 14 15 11 H 0.000000 12 H 2.489743 0.000000 13 H 4.190899 2.472143 0.000000 14 H 2.508991 4.223381 4.696129 0.000000 15 C 5.326072 4.004414 3.595208 5.521321 0.000000 16 C 4.004217 3.200072 3.361624 4.189331 1.451097 17 C 4.250142 4.074806 3.817111 3.552081 2.336704 18 C 5.685219 5.150563 4.260057 4.824337 2.273681 19 O 6.190342 5.113994 4.166352 5.822755 1.428420 20 H 3.426664 2.637998 3.593769 4.199940 2.195050 21 H 4.318239 4.713493 4.797519 3.298610 3.262750 22 O 6.597648 6.235287 5.098087 5.342725 3.418585 23 O 6.047500 4.335874 3.980231 6.580260 1.223437 16 17 18 19 20 16 C 0.000000 17 C 1.430134 0.000000 18 C 2.332956 1.516232 0.000000 19 O 2.350359 2.377138 1.387546 0.000000 20 H 1.081619 2.293350 3.398291 3.352913 0.000000 21 H 2.234433 1.129873 2.225569 3.252275 2.798384 22 O 3.539015 2.506492 1.221985 2.237938 4.591989 23 O 2.481708 3.551280 3.389069 2.233361 2.870086 21 22 23 21 H 0.000000 22 O 2.898162 0.000000 23 O 4.450126 4.439187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868408 0.613297 1.405374 2 6 0 1.009787 1.325875 0.178973 3 6 0 2.260965 0.984708 -0.712219 4 6 0 2.658824 -0.474147 -0.620171 5 6 0 2.003610 -1.258616 0.404583 6 6 0 1.249009 -0.732749 1.418309 7 1 0 1.826723 1.148309 -1.745656 8 1 0 0.878784 2.431965 0.285540 9 1 0 0.303060 1.038490 2.246902 10 1 0 2.089472 -0.933880 -1.528930 11 1 0 3.704744 -0.764206 -0.824013 12 1 0 2.206212 -2.343116 0.384399 13 1 0 0.941548 -1.363788 2.269348 14 1 0 3.126808 1.664857 -0.577682 15 6 0 -1.575647 -1.214555 -0.293264 16 6 0 -0.299244 -0.736607 -0.791305 17 6 0 -0.286777 0.690799 -0.703904 18 6 0 -1.635687 1.051147 -0.112675 19 8 0 -2.380827 -0.100650 0.095689 20 1 0 0.374027 -1.428720 -1.278733 21 1 0 0.005570 1.327766 -1.590144 22 8 0 -2.140999 2.122506 0.187486 23 8 0 -2.100229 -2.305929 -0.118580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3052738 0.7572616 0.5878613 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 463.4284317583 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.002937 -0.001389 -0.006370 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) = -0.107513227504E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 -0.005963773 -0.006894201 0.010574057 2 6 0.008622089 -0.008069887 0.017233879 3 6 -0.018920503 -0.000132536 -0.025723201 4 6 0.033193064 -0.006253356 -0.039009576 5 6 -0.019996586 -0.010198926 0.000545864 6 6 -0.019890968 0.011650229 0.004635062 7 1 0.006824910 0.003832530 0.014532018 8 1 0.004372086 -0.003794894 -0.003105892 9 1 0.000204074 0.001835489 0.000907033 10 1 0.007107601 0.002863230 0.013908626 11 1 -0.005135928 0.009737999 0.011976578 12 1 -0.000416017 -0.002289725 -0.000024437 13 1 0.000720039 -0.001433538 -0.001967766 14 1 -0.007582797 0.003069030 -0.000452021 15 6 -0.005898844 -0.001528224 0.001414581 16 6 0.002616435 -0.008564186 -0.000208394 17 6 0.013526375 0.024017646 0.017053884 18 6 -0.000734664 0.000824959 0.002369580 19 8 -0.000195375 -0.000119206 0.000326244 20 1 0.006333302 0.001268676 -0.005511538 21 1 0.000964158 -0.009569321 -0.017137181 22 8 -0.000204146 0.000115059 -0.000973002 23 8 0.000455468 -0.000366845 -0.001364400 ------------------------------------------------------------------- Cartesian Forces: Max 0.039009576 RMS 0.010716957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027702026 RMS 0.005062426 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 --- -0.06198 -0.01423 -0.00381 0.00264 0.00371 Eigenvalues --- 0.00571 0.00617 0.00951 0.01128 0.01355 Eigenvalues --- 0.01459 0.01525 0.01648 0.02070 0.02280 Eigenvalues --- 0.02559 0.02704 0.03078 0.03245 0.03392 Eigenvalues --- 0.03758 0.04029 0.04207 0.04529 0.04919 Eigenvalues --- 0.05535 0.05867 0.06941 0.07523 0.08567 Eigenvalues --- 0.09104 0.10413 0.10648 0.10999 0.11310 Eigenvalues --- 0.12017 0.13728 0.14846 0.15558 0.16773 Eigenvalues --- 0.17428 0.19280 0.21099 0.23455 0.24513 Eigenvalues --- 0.26374 0.27907 0.29639 0.33125 0.35277 Eigenvalues --- 0.36004 0.36447 0.36695 0.43918 0.48395 Eigenvalues --- 0.52105 0.55371 0.64219 0.66870 0.73691 Eigenvalues --- 0.89885 1.17501 1.18396 Eigenvectors required to have negative eigenvalues: R6 D45 D43 D69 R10 1 -0.34226 -0.24549 -0.24140 0.19521 0.19371 D65 R17 D50 D41 A38 1 -0.18967 -0.17945 0.17442 -0.16991 0.16761 RFO step: Lambda0=1.188415379D-02 Lambda=-3.81547386D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.04511607 RMS(Int)= 0.00213666 Iteration 2 RMS(Cart)= 0.00201791 RMS(Int)= 0.00111005 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00111004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69365 0.01250 0.00000 -0.00696 -0.00712 2.68653 R2 2.64350 -0.00689 0.00000 0.00729 0.00631 2.64981 R3 2.07748 0.00026 0.00000 0.00151 0.00151 2.07899 R4 2.97358 -0.02274 0.00000 -0.13776 -0.13853 2.83505 R5 2.11443 -0.00358 0.00000 -0.00059 -0.00059 2.11384 R6 3.19798 0.00087 0.00000 0.06558 0.06554 3.26352 R7 2.86281 -0.00184 0.00000 0.00810 0.00927 2.87208 R8 2.14076 -0.00007 0.00000 0.03318 0.03351 2.17427 R9 2.09614 0.00100 0.00000 0.00875 0.00875 2.10488 R10 2.73509 0.02770 0.00000 0.08433 0.08473 2.81982 R11 2.20488 -0.00251 0.00000 -0.03483 -0.03525 2.16964 R12 2.08696 0.00654 0.00000 0.01590 0.01590 2.10286 R13 2.58665 0.00810 0.00000 -0.02330 -0.02387 2.56278 R14 2.08521 0.00222 0.00000 -0.00454 -0.00454 2.08067 R15 2.08471 0.00030 0.00000 0.00179 0.00179 2.08650 R16 3.47061 0.00045 0.00000 0.08061 0.08111 3.55173 R17 3.40687 0.00158 0.00000 0.11833 0.11871 3.52557 R18 2.74218 0.00300 0.00000 -0.01906 -0.01863 2.72355 R19 2.69932 0.00132 0.00000 0.00646 0.00632 2.70564 R20 2.31196 0.00066 0.00000 0.00129 0.00129 2.31325 R21 2.70256 0.00785 0.00000 -0.02516 -0.02496 2.67760 R22 2.04396 0.00026 0.00000 -0.01009 -0.00983 2.03414 R23 2.86526 -0.00092 0.00000 0.01360 0.01340 2.87866 R24 2.13515 -0.00645 0.00000 -0.03108 -0.03134 2.10381 R25 2.62208 0.00146 0.00000 -0.00228 -0.00276 2.61932 R26 2.30922 0.00055 0.00000 0.00051 0.00051 2.30972 A1 2.05104 0.00745 0.00000 0.01535 0.01523 2.06628 A2 2.11327 -0.00438 0.00000 -0.01236 -0.01254 2.10074 A3 2.10018 -0.00300 0.00000 -0.00190 -0.00160 2.09858 A4 2.04627 0.00074 0.00000 0.00975 0.00983 2.05610 A5 1.98299 -0.00285 0.00000 0.00830 0.00773 1.99073 A6 1.75714 0.00763 0.00000 0.01367 0.01435 1.77149 A7 1.94053 0.00030 0.00000 -0.00432 -0.00377 1.93676 A8 1.80530 -0.00315 0.00000 0.01176 0.01046 1.81576 A9 1.90812 -0.00229 0.00000 -0.04321 -0.04333 1.86478 A10 1.96405 0.00310 0.00000 0.03866 0.03810 2.00215 A11 1.75235 0.00864 0.00000 0.05298 0.05277 1.80512 A12 2.00317 -0.00701 0.00000 -0.05170 -0.05116 1.95201 A13 1.87043 -0.00425 0.00000 -0.02308 -0.02432 1.84611 A14 1.95855 0.00169 0.00000 -0.00537 -0.00496 1.95359 A15 1.89791 -0.00167 0.00000 -0.00608 -0.00574 1.89217 A16 2.03317 -0.00139 0.00000 -0.02540 -0.02704 2.00613 A17 1.77620 -0.00084 0.00000 0.04816 0.04923 1.82543 A18 2.08338 -0.00473 0.00000 -0.02003 -0.02416 2.05923 A19 1.68805 0.01378 0.00000 0.03370 0.03331 1.72136 A20 2.00101 -0.00117 0.00000 -0.03202 -0.03568 1.96533 A21 1.78738 0.00006 0.00000 0.04701 0.04789 1.83527 A22 2.17208 -0.00478 0.00000 -0.01167 -0.01336 2.15871 A23 2.02264 0.00320 0.00000 -0.00124 -0.00355 2.01909 A24 2.08559 0.00139 0.00000 0.02147 0.01910 2.10469 A25 2.10926 -0.00652 0.00000 0.00015 -0.00071 2.10855 A26 2.07341 0.00392 0.00000 -0.00136 -0.00093 2.07248 A27 2.10043 0.00263 0.00000 0.00128 0.00169 2.10212 A28 1.89333 -0.00411 0.00000 -0.03937 -0.03874 1.85459 A29 2.05373 -0.00292 0.00000 -0.04019 -0.04116 2.01256 A30 1.90968 -0.00080 0.00000 -0.00571 -0.00497 1.90471 A31 2.37457 0.00114 0.00000 0.01067 0.01030 2.38487 A32 1.99881 -0.00032 0.00000 -0.00489 -0.00528 1.99353 A33 1.89171 -0.00189 0.00000 0.01709 0.01589 1.90760 A34 2.08454 0.00324 0.00000 0.02830 0.02526 2.10979 A35 2.29265 -0.00126 0.00000 -0.02111 -0.02719 2.26547 A36 1.99667 -0.00017 0.00000 -0.00070 -0.00036 1.99632 A37 1.97033 -0.00359 0.00000 -0.01639 -0.01707 1.95327 A38 1.57021 0.00771 0.00000 0.03121 0.03148 1.60169 A39 1.82687 0.00102 0.00000 -0.00658 -0.00577 1.82109 A40 2.11413 -0.00330 0.00000 0.00026 -0.00117 2.11296 A41 1.98456 -0.00164 0.00000 -0.00619 -0.00605 1.97852 A42 1.91668 -0.00085 0.00000 -0.00325 -0.00347 1.91321 A43 2.30774 0.00128 0.00000 0.00183 0.00192 2.30966 A44 2.05875 -0.00043 0.00000 0.00145 0.00155 2.06030 A45 1.87939 0.00253 0.00000 -0.00188 -0.00212 1.87728 A46 2.07054 -0.00467 0.00000 0.07402 0.07295 2.14349 A47 1.84201 -0.00608 0.00000 -0.00984 -0.01148 1.83054 D1 -0.64265 -0.00350 0.00000 0.01695 0.01819 -0.62446 D2 -2.94595 -0.00165 0.00000 0.00434 0.00494 -2.94100 D3 1.29966 -0.00219 0.00000 0.04348 0.04414 1.34380 D4 2.70487 -0.00361 0.00000 0.01113 0.01220 2.71707 D5 0.40157 -0.00176 0.00000 -0.00148 -0.00104 0.40052 D6 -1.63601 -0.00230 0.00000 0.03766 0.03816 -1.59786 D7 0.25514 -0.00340 0.00000 0.02438 0.02550 0.28064 D8 -2.90082 -0.00077 0.00000 0.03000 0.03056 -2.87026 D9 -3.09076 -0.00347 0.00000 0.02884 0.03012 -3.06064 D10 0.03647 -0.00084 0.00000 0.03446 0.03518 0.07165 D11 0.58854 0.00433 0.00000 0.00060 0.00033 0.58887 D12 2.57201 0.00525 0.00000 0.01712 0.01839 2.59040 D13 -1.67975 0.00546 0.00000 0.01960 0.01954 -1.66022 D14 2.91093 0.00109 0.00000 0.01841 0.01814 2.92907 D15 -1.38878 0.00201 0.00000 0.03493 0.03620 -1.35259 D16 0.64264 0.00222 0.00000 0.03741 0.03735 0.67998 D17 -1.32625 -0.00321 0.00000 -0.02760 -0.02839 -1.35464 D18 0.65722 -0.00229 0.00000 -0.01108 -0.01033 0.64689 D19 2.68864 -0.00208 0.00000 -0.00860 -0.00918 2.67946 D20 -0.94557 -0.00213 0.00000 0.01485 0.01357 -0.93200 D21 1.14128 -0.00364 0.00000 -0.00687 -0.00702 1.13426 D22 -3.11975 -0.00256 0.00000 -0.00241 -0.00274 -3.12249 D23 1.17674 0.00054 0.00000 0.03524 0.03432 1.21106 D24 -3.01960 -0.00097 0.00000 0.01353 0.01373 -3.00587 D25 -0.99745 0.00011 0.00000 0.01798 0.01801 -0.97943 D26 -3.03783 -0.00184 0.00000 0.01649 0.01571 -3.02212 D27 -0.95098 -0.00335 0.00000 -0.00523 -0.00487 -0.95586 D28 1.07117 -0.00227 0.00000 -0.00078 -0.00059 1.07058 D29 -0.17281 -0.00577 0.00000 -0.06252 -0.06219 -0.23500 D30 1.63763 0.00937 0.00000 -0.00458 -0.00552 1.63211 D31 -2.69669 0.00674 0.00000 0.07750 0.07668 -2.62001 D32 -2.08284 -0.01511 0.00000 -0.13078 -0.12970 -2.21254 D33 -0.27240 0.00002 0.00000 -0.07284 -0.07303 -0.34543 D34 1.67646 -0.00260 0.00000 0.00924 0.00917 1.68563 D35 2.11811 -0.01132 0.00000 -0.10536 -0.10481 2.01330 D36 -2.35464 0.00381 0.00000 -0.04742 -0.04814 -2.40278 D37 -0.40577 0.00119 0.00000 0.03466 0.03406 -0.37172 D38 -0.19686 -0.00120 0.00000 -0.01717 -0.01728 -0.21414 D39 1.85698 0.00451 0.00000 0.04079 0.03964 1.89662 D40 -2.30537 0.00310 0.00000 0.01731 0.01680 -2.28857 D41 -0.20822 0.00170 0.00000 0.11694 0.11574 -0.09248 D42 3.01554 0.00431 0.00000 -0.00609 -0.00631 3.00924 D43 -2.07133 -0.00461 0.00000 0.04975 0.04884 -2.02249 D44 1.15243 -0.00201 0.00000 -0.07329 -0.07320 1.07923 D45 2.34460 -0.01147 0.00000 -0.01238 -0.01181 2.33279 D46 -0.71482 -0.00887 0.00000 -0.13542 -0.13386 -0.84868 D47 -1.48782 -0.00209 0.00000 0.09625 0.09671 -1.39111 D48 0.58744 0.00041 0.00000 0.09178 0.09317 0.68061 D49 2.63164 0.00342 0.00000 0.07995 0.07968 2.71132 D50 0.19132 0.00103 0.00000 -0.10679 -0.10698 0.08433 D51 -2.93568 -0.00165 0.00000 -0.11247 -0.11211 -3.04780 D52 -3.03521 -0.00160 0.00000 0.01932 0.01970 -3.01551 D53 0.12097 -0.00428 0.00000 0.01365 0.01457 0.13554 D54 -0.54223 0.00254 0.00000 0.03437 0.03347 -0.50876 D55 0.83469 -0.00191 0.00000 0.04136 0.04314 0.87783 D56 0.01164 0.00086 0.00000 0.01120 0.01155 0.02320 D57 -2.96921 0.00055 0.00000 -0.12155 -0.12448 -3.09369 D58 -3.11114 -0.00045 0.00000 0.00581 0.00709 -3.10405 D59 0.19119 -0.00076 0.00000 -0.12694 -0.12895 0.06224 D60 -0.02536 -0.00014 0.00000 -0.01319 -0.01338 -0.03874 D61 3.10189 0.00087 0.00000 -0.00888 -0.00984 3.09205 D62 2.17108 -0.00507 0.00000 -0.03071 -0.03087 2.14021 D63 0.00552 -0.00117 0.00000 -0.00481 -0.00511 0.00040 D64 -2.26456 0.00296 0.00000 0.01055 0.01031 -2.25426 D65 -1.15731 -0.00416 0.00000 0.13056 0.12833 -1.02898 D66 2.96032 -0.00026 0.00000 0.15646 0.15408 3.11440 D67 0.69024 0.00387 0.00000 0.17182 0.16950 0.85974 D68 -2.88570 0.00488 0.00000 0.01311 0.01212 -2.87357 D69 0.45965 0.00439 0.00000 -0.16107 -0.16128 0.29837 D70 -2.20384 0.00287 0.00000 0.01227 0.01139 -2.19245 D71 0.94108 0.00283 0.00000 0.00287 0.00243 0.94351 D72 -0.02153 0.00115 0.00000 -0.00330 -0.00319 -0.02473 D73 3.12339 0.00112 0.00000 -0.01270 -0.01216 3.11123 D74 2.32276 -0.00371 0.00000 -0.01358 -0.01442 2.30835 D75 -0.81550 -0.00374 0.00000 -0.02299 -0.02339 -0.83889 D76 0.78912 -0.00312 0.00000 -0.04851 -0.04732 0.74179 D77 -1.28492 -0.00713 0.00000 -0.06926 -0.06854 -1.35347 D78 2.79841 -0.00371 0.00000 -0.05287 -0.05229 2.74612 D79 0.02884 -0.00060 0.00000 0.01007 0.01009 0.03893 D80 -3.11554 -0.00057 0.00000 0.01796 0.01761 -3.09794 Item Value Threshold Converged? Maximum Force 0.027702 0.000450 NO RMS Force 0.005062 0.000300 NO Maximum Displacement 0.193241 0.001800 NO RMS Displacement 0.045265 0.001200 NO Predicted change in Energy=-1.582432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592476 2.225328 0.665045 2 6 0 0.666453 2.862878 0.492650 3 6 0 1.750616 2.549899 1.481267 4 6 0 1.732247 1.127086 2.015283 5 6 0 0.482026 0.364025 1.730155 6 6 0 -0.612262 0.906356 1.140591 7 1 0 2.713848 2.637699 0.858138 8 1 0 0.598529 3.964091 0.308317 9 1 0 -1.507111 2.681197 0.257660 10 1 0 2.446944 0.550332 1.326264 11 1 0 2.115477 0.950854 3.045023 12 1 0 0.504134 -0.704429 1.995137 13 1 0 -1.540232 0.317530 1.034483 14 1 0 1.792747 3.301794 2.301972 15 6 0 0.402228 0.245250 -2.057194 16 6 0 1.217375 0.725766 -0.970085 17 6 0 1.218750 2.142674 -0.976614 18 6 0 0.334726 2.515399 -2.159868 19 8 0 -0.104473 1.363621 -2.793702 20 1 0 1.730081 0.039211 -0.318583 21 1 0 2.172130 2.716371 -0.939872 22 8 0 -0.030020 3.592555 -2.607748 23 8 0 0.039024 -0.843147 -2.483744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421651 0.000000 3 C 2.502327 1.500243 0.000000 4 C 2.904068 2.543090 1.519838 0.000000 5 C 2.398638 2.794585 2.539550 1.492183 0.000000 6 C 1.402221 2.425473 2.898359 2.512076 1.356162 7 H 3.337531 2.091917 1.150572 2.141140 3.303186 8 H 2.137532 1.118598 2.168653 3.499664 3.872425 9 H 1.100153 2.193766 3.482419 3.999742 3.390309 10 H 3.532830 3.035281 2.123009 1.148122 2.014631 11 H 3.823818 3.502873 2.266142 1.112784 2.177477 12 H 3.399290 3.874209 3.522561 2.205247 1.101044 13 H 2.162041 3.412014 4.001595 3.510906 2.139077 14 H 3.086680 2.175967 1.113856 2.194358 3.267331 15 C 3.510090 3.663809 4.432862 4.373975 3.790052 16 C 2.863197 2.647708 3.101763 3.055907 2.821860 17 C 2.445898 1.726981 2.547527 3.201022 3.321589 18 C 2.987302 2.695669 3.906891 4.616531 4.447740 19 O 3.597724 3.693536 4.808739 5.153235 4.669953 20 H 3.337799 3.124500 3.089246 2.574958 2.420842 21 H 3.234181 2.083422 2.463190 3.384120 3.939420 22 O 3.591217 3.260363 4.580157 5.527797 5.431667 23 O 4.441756 4.794497 5.492142 5.195196 4.405730 6 7 8 9 10 6 C 0.000000 7 H 3.760364 0.000000 8 H 3.392409 2.556598 0.000000 9 H 2.174944 4.263680 2.466192 0.000000 10 H 3.085444 2.155802 4.013303 4.617039 0.000000 11 H 3.327071 2.825944 4.343994 4.887394 1.795667 12 H 2.138040 4.164784 4.964811 4.304230 2.407556 13 H 1.104130 4.848864 4.289408 2.488266 4.004610 14 H 3.587617 1.836874 2.416496 3.931083 2.991742 15 C 3.419368 4.423411 4.411797 3.864966 3.965063 16 C 2.799131 3.039296 3.536103 3.571260 2.610715 17 C 3.060007 2.417992 2.313716 3.040356 3.057328 18 C 3.791943 3.844937 2.874063 3.043731 4.525049 19 O 3.993194 4.785619 4.108427 3.607522 4.913785 20 H 2.892697 3.017385 4.132565 4.218004 1.865653 21 H 3.918841 1.879492 2.364530 3.869385 3.146843 22 O 4.648087 4.522492 3.006085 3.350065 5.555800 23 O 4.076853 5.517168 5.587323 4.725127 4.717628 11 12 13 14 15 11 H 0.000000 12 H 2.537450 0.000000 13 H 4.219903 2.479251 0.000000 14 H 2.486603 4.219537 4.649850 0.000000 15 C 5.428234 4.163371 3.651964 5.502575 0.000000 16 C 4.120478 3.368488 3.433562 4.203965 1.441238 17 C 4.289303 4.177077 3.871388 3.524508 2.331218 18 C 5.719245 5.259283 4.306967 4.759438 2.273472 19 O 6.260133 5.251687 4.220274 5.772508 1.431763 20 H 3.506205 2.721993 3.550098 4.185174 2.197365 21 H 4.358859 4.806075 4.840882 3.316053 3.238425 22 O 6.598148 6.319489 5.125658 5.245223 3.419707 23 O 6.172306 4.505101 4.027299 6.569562 1.224119 16 17 18 19 20 16 C 0.000000 17 C 1.416923 0.000000 18 C 2.323239 1.523323 0.000000 19 O 2.340881 2.379002 1.386086 0.000000 20 H 1.076420 2.262525 3.386569 3.353486 0.000000 21 H 2.207935 1.113288 2.214685 3.232574 2.783630 22 O 3.529364 2.514395 1.222253 2.237916 4.578699 23 O 2.478137 3.546592 3.387058 2.233045 2.885506 21 22 23 21 H 0.000000 22 O 2.898098 0.000000 23 O 4.427622 4.437972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897931 0.571953 1.388287 2 6 0 1.017654 1.299087 0.172543 3 6 0 2.205503 1.015067 -0.698708 4 6 0 2.680863 -0.428313 -0.674292 5 6 0 2.112548 -1.259461 0.426989 6 6 0 1.318973 -0.765394 1.409492 7 1 0 1.805613 1.194723 -1.762488 8 1 0 0.855758 2.400477 0.282048 9 1 0 0.318093 0.983645 2.227712 10 1 0 2.143816 -0.924675 -1.559384 11 1 0 3.763048 -0.624593 -0.843522 12 1 0 2.344365 -2.334868 0.381612 13 1 0 0.999517 -1.409415 2.247519 14 1 0 3.038136 1.730548 -0.510337 15 6 0 -1.606099 -1.213387 -0.303790 16 6 0 -0.356098 -0.728823 -0.832813 17 6 0 -0.320216 0.683890 -0.729732 18 6 0 -1.653551 1.049529 -0.090170 19 8 0 -2.400460 -0.099387 0.118038 20 1 0 0.369333 -1.408191 -1.246199 21 1 0 -0.063507 1.317634 -1.608298 22 8 0 -2.136958 2.118970 0.251174 23 8 0 -2.132484 -2.303354 -0.121148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3047146 0.7404740 0.5797625 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 462.1009629531 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.006794 -0.005600 -0.002709 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) = -0.190298539484E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9996 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 -0.002171616 0.004758360 0.000464591 2 6 -0.019786387 -0.000397572 -0.001813407 3 6 0.020033733 -0.009643491 -0.001857015 4 6 -0.004157671 -0.018798959 -0.029432144 5 6 0.015570362 0.002550305 0.005627530 6 6 -0.018259128 0.004290650 0.005846273 7 1 -0.002185977 0.004087683 0.017212007 8 1 0.001430714 -0.001526995 -0.005115769 9 1 -0.000436148 0.001076329 0.000628007 10 1 0.007041073 0.002627808 0.009957713 11 1 -0.004824665 0.009176003 0.003581423 12 1 -0.000563657 -0.001168048 0.003015517 13 1 0.000281434 -0.000439512 -0.001164266 14 1 -0.002986827 0.000724210 0.001750910 15 6 -0.009490697 -0.004593255 -0.005231559 16 6 0.004129561 -0.006278707 0.003304495 17 6 0.002846045 0.016855266 0.003132561 18 6 -0.000397128 0.001427489 0.003430378 19 8 -0.000812098 -0.000174721 -0.000096606 20 1 0.007696193 -0.002583626 -0.002035813 21 1 0.005543015 -0.002430769 -0.010057468 22 8 0.000507426 -0.000285361 -0.000437986 23 8 0.000992441 0.000746912 -0.000709371 ------------------------------------------------------------------- Cartesian Forces: Max 0.029432144 RMS 0.007809102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014288843 RMS 0.003451964 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 --- -0.06896 -0.00697 0.00015 0.00267 0.00465 Eigenvalues --- 0.00610 0.00663 0.00949 0.01173 0.01356 Eigenvalues --- 0.01460 0.01571 0.01631 0.02070 0.02233 Eigenvalues --- 0.02565 0.02685 0.03068 0.03216 0.03322 Eigenvalues --- 0.03738 0.03798 0.04169 0.04453 0.04786 Eigenvalues --- 0.05348 0.05843 0.06670 0.07359 0.08443 Eigenvalues --- 0.09054 0.10424 0.10907 0.11281 0.11943 Eigenvalues --- 0.12718 0.14384 0.15057 0.15478 0.16576 Eigenvalues --- 0.17375 0.19028 0.22463 0.23739 0.24592 Eigenvalues --- 0.26288 0.27845 0.29688 0.33061 0.35299 Eigenvalues --- 0.36039 0.36423 0.36678 0.43898 0.48391 Eigenvalues --- 0.52095 0.55164 0.64103 0.66629 0.73707 Eigenvalues --- 0.89455 1.17500 1.18388 Eigenvectors required to have negative eigenvalues: R6 D43 D45 D69 R10 1 0.32075 0.24235 0.23270 -0.22549 -0.21543 D65 R17 D41 D50 D66 1 0.19980 0.19011 0.18674 -0.17977 0.16136 RFO step: Lambda0=1.453305088D-03 Lambda=-1.99968641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.04533515 RMS(Int)= 0.00213630 Iteration 2 RMS(Cart)= 0.00191882 RMS(Int)= 0.00103993 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00103992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68653 0.00316 0.00000 -0.00424 -0.00453 2.68200 R2 2.64981 0.00306 0.00000 0.00480 0.00436 2.65418 R3 2.07899 0.00058 0.00000 -0.00032 -0.00032 2.07867 R4 2.83505 0.01140 0.00000 0.05798 0.05715 2.89220 R5 2.11384 -0.00075 0.00000 -0.00172 -0.00172 2.11212 R6 3.26352 0.00160 0.00000 -0.09290 -0.09343 3.17009 R7 2.87208 -0.00322 0.00000 0.00970 0.00977 2.88185 R8 2.17427 -0.00804 0.00000 -0.06396 -0.06387 2.11039 R9 2.10488 0.00167 0.00000 0.00377 0.00377 2.10866 R10 2.81982 -0.00522 0.00000 -0.06021 -0.06010 2.75972 R11 2.16964 0.00027 0.00000 0.00266 0.00284 2.17247 R12 2.10286 0.00020 0.00000 0.00598 0.00598 2.10884 R13 2.56278 0.01429 0.00000 0.01905 0.01878 2.58155 R14 2.08067 0.00185 0.00000 0.00573 0.00573 2.08640 R15 2.08650 0.00011 0.00000 -0.00072 -0.00072 2.08579 R16 3.55173 0.00631 0.00000 0.14200 0.14265 3.69438 R17 3.52557 0.00254 0.00000 0.04742 0.04791 3.57348 R18 2.72355 0.00948 0.00000 0.03787 0.03793 2.76148 R19 2.70564 0.00133 0.00000 -0.00164 -0.00145 2.70419 R20 2.31325 -0.00071 0.00000 -0.00164 -0.00164 2.31161 R21 2.67760 0.01034 0.00000 0.01719 0.01715 2.69474 R22 2.03414 0.00524 0.00000 -0.00060 -0.00009 2.03405 R23 2.87866 -0.00170 0.00000 -0.00353 -0.00368 2.87498 R24 2.10381 0.00353 0.00000 0.02745 0.02745 2.13126 R25 2.61932 0.00241 0.00000 0.00073 0.00083 2.62016 R26 2.30972 -0.00024 0.00000 0.00059 0.00059 2.31031 A1 2.06628 0.00051 0.00000 -0.02004 -0.02051 2.04577 A2 2.10074 -0.00034 0.00000 0.01022 0.01058 2.11131 A3 2.09858 0.00010 0.00000 0.01218 0.01228 2.11086 A4 2.05610 -0.00095 0.00000 -0.01458 -0.01455 2.04155 A5 1.99073 -0.00253 0.00000 0.00915 0.00930 2.00003 A6 1.77149 0.00883 0.00000 0.03845 0.03855 1.81004 A7 1.93676 0.00295 0.00000 -0.00100 -0.00129 1.93547 A8 1.81576 -0.00593 0.00000 0.00232 0.00179 1.81755 A9 1.86478 -0.00255 0.00000 -0.03470 -0.03419 1.83059 A10 2.00215 -0.00071 0.00000 0.00452 0.00291 2.00506 A11 1.80512 0.00462 0.00000 0.03537 0.03495 1.84007 A12 1.95201 -0.00206 0.00000 -0.03457 -0.03454 1.91747 A13 1.84611 0.00018 0.00000 -0.01140 -0.01072 1.83539 A14 1.95359 0.00048 0.00000 -0.00199 -0.00118 1.95241 A15 1.89217 -0.00217 0.00000 0.01381 0.01396 1.90613 A16 2.00613 0.00251 0.00000 -0.02655 -0.02980 1.97633 A17 1.82543 -0.00079 0.00000 0.02249 0.02216 1.84759 A18 2.05923 -0.00643 0.00000 -0.05476 -0.05508 2.00414 A19 1.72136 0.00930 0.00000 0.09105 0.09142 1.81278 A20 1.96533 -0.00210 0.00000 -0.00356 -0.00773 1.95760 A21 1.83527 0.00071 0.00000 0.01003 0.01018 1.84546 A22 2.15871 0.00127 0.00000 0.03374 0.03366 2.19237 A23 2.01909 -0.00103 0.00000 0.00079 0.00050 2.01959 A24 2.10469 -0.00013 0.00000 -0.03578 -0.03596 2.06873 A25 2.10855 -0.00310 0.00000 0.00864 0.00813 2.11668 A26 2.07248 0.00150 0.00000 -0.00130 -0.00106 2.07141 A27 2.10212 0.00162 0.00000 -0.00726 -0.00702 2.09510 A28 1.85459 0.00037 0.00000 -0.02592 -0.02734 1.82725 A29 2.01256 0.00033 0.00000 -0.09980 -0.09928 1.91329 A30 1.90471 -0.00145 0.00000 -0.00648 -0.00648 1.89823 A31 2.38487 0.00113 0.00000 0.00205 0.00202 2.38689 A32 1.99353 0.00033 0.00000 0.00456 0.00453 1.99806 A33 1.90760 -0.00305 0.00000 -0.00650 -0.00690 1.90070 A34 2.10979 0.00353 0.00000 0.02925 0.02933 2.13912 A35 2.26547 -0.00047 0.00000 -0.02033 -0.02459 2.24088 A36 1.99632 0.00173 0.00000 0.00653 0.00601 2.00232 A37 1.95327 -0.00412 0.00000 -0.02988 -0.02977 1.92349 A38 1.60169 0.00379 0.00000 0.06435 0.06506 1.66675 A39 1.82109 0.00098 0.00000 -0.00078 -0.00047 1.82063 A40 2.11296 -0.00370 0.00000 -0.03157 -0.03331 2.07965 A41 1.97852 0.00108 0.00000 -0.00696 -0.00647 1.97204 A42 1.91321 0.00086 0.00000 0.00828 0.00796 1.92118 A43 2.30966 -0.00022 0.00000 -0.00292 -0.00276 2.30690 A44 2.06030 -0.00065 0.00000 -0.00538 -0.00523 2.05507 A45 1.87728 0.00267 0.00000 0.00535 0.00537 1.88265 A46 2.14349 -0.00304 0.00000 0.03821 0.03430 2.17778 A47 1.83054 -0.00311 0.00000 -0.02525 -0.02860 1.80193 D1 -0.62446 0.00130 0.00000 -0.00003 0.00002 -0.62444 D2 -2.94100 0.00055 0.00000 0.00716 0.00748 -2.93352 D3 1.34380 -0.00052 0.00000 0.02162 0.02089 1.36469 D4 2.71707 -0.00025 0.00000 -0.01469 -0.01490 2.70217 D5 0.40052 -0.00100 0.00000 -0.00750 -0.00744 0.39309 D6 -1.59786 -0.00207 0.00000 0.00696 0.00597 -1.59188 D7 0.28064 -0.00317 0.00000 0.00036 -0.00059 0.28005 D8 -2.87026 -0.00116 0.00000 0.00935 0.00853 -2.86173 D9 -3.06064 -0.00168 0.00000 0.01478 0.01413 -3.04651 D10 0.07165 0.00034 0.00000 0.02377 0.02325 0.09490 D11 0.58887 0.00291 0.00000 0.07115 0.07159 0.66045 D12 2.59040 0.00564 0.00000 0.08142 0.08208 2.67247 D13 -1.66022 0.00475 0.00000 0.10156 0.10131 -1.55891 D14 2.92907 0.00129 0.00000 0.06890 0.06937 2.99844 D15 -1.35259 0.00401 0.00000 0.07917 0.07986 -1.27273 D16 0.67998 0.00312 0.00000 0.09931 0.09910 0.77908 D17 -1.35464 -0.00353 0.00000 0.02939 0.03017 -1.32447 D18 0.64689 -0.00080 0.00000 0.03966 0.04066 0.68756 D19 2.67946 -0.00169 0.00000 0.05979 0.05990 2.73936 D20 -0.93200 -0.00041 0.00000 0.03505 0.03481 -0.89719 D21 1.13426 -0.00094 0.00000 0.01673 0.01682 1.15108 D22 -3.12249 0.00105 0.00000 0.03193 0.03191 -3.09058 D23 1.21106 -0.00006 0.00000 0.03631 0.03641 1.24747 D24 -3.00587 -0.00059 0.00000 0.01800 0.01842 -2.98745 D25 -0.97943 0.00140 0.00000 0.03320 0.03351 -0.94592 D26 -3.02212 -0.00063 0.00000 0.02104 0.02117 -3.00095 D27 -0.95586 -0.00116 0.00000 0.00273 0.00318 -0.95268 D28 1.07058 0.00083 0.00000 0.01793 0.01827 1.08885 D29 -0.23500 -0.00415 0.00000 -0.11089 -0.10975 -0.34475 D30 1.63211 0.00740 0.00000 -0.00190 -0.00209 1.63001 D31 -2.62001 0.00417 0.00000 -0.00336 -0.00441 -2.62443 D32 -2.21254 -0.00950 0.00000 -0.14893 -0.14693 -2.35947 D33 -0.34543 0.00205 0.00000 -0.03994 -0.03927 -0.38471 D34 1.68563 -0.00119 0.00000 -0.04139 -0.04159 1.64404 D35 2.01330 -0.00725 0.00000 -0.15758 -0.15659 1.85671 D36 -2.40278 0.00430 0.00000 -0.04859 -0.04893 -2.45172 D37 -0.37172 0.00106 0.00000 -0.05004 -0.05125 -0.42297 D38 -0.21414 0.00001 0.00000 -0.05110 -0.05185 -0.26599 D39 1.89662 0.00147 0.00000 -0.03437 -0.03676 1.85986 D40 -2.28857 0.00100 0.00000 -0.03579 -0.03687 -2.32543 D41 -0.09248 0.00214 0.00000 0.10863 0.10798 0.01550 D42 3.00924 0.00520 0.00000 0.07183 0.07059 3.07983 D43 -2.02249 -0.00294 0.00000 0.04121 0.04223 -1.98026 D44 1.07923 0.00012 0.00000 0.00442 0.00485 1.08407 D45 2.33279 -0.00774 0.00000 -0.01459 -0.01456 2.31823 D46 -0.84868 -0.00468 0.00000 -0.05138 -0.05195 -0.90063 D47 -1.39111 -0.00393 0.00000 -0.03499 -0.03350 -1.42462 D48 0.68061 0.00207 0.00000 -0.02200 -0.01942 0.66119 D49 2.71132 0.00353 0.00000 0.01157 0.01363 2.72495 D50 0.08433 0.00210 0.00000 -0.04960 -0.05010 0.03424 D51 -3.04780 0.00005 0.00000 -0.05878 -0.05937 -3.10717 D52 -3.01551 -0.00109 0.00000 -0.01198 -0.01261 -3.02812 D53 0.13554 -0.00313 0.00000 -0.02116 -0.02188 0.11366 D54 -0.50876 0.00066 0.00000 0.12141 0.11957 -0.38919 D55 0.87783 -0.00259 0.00000 0.14023 0.14130 1.01913 D56 0.02320 0.00026 0.00000 0.02413 0.02405 0.04725 D57 -3.09369 -0.00044 0.00000 -0.06830 -0.07050 3.11899 D58 -3.10405 -0.00034 0.00000 0.01151 0.01227 -3.09178 D59 0.06224 -0.00103 0.00000 -0.08093 -0.08228 -0.02003 D60 -0.03874 0.00022 0.00000 -0.01125 -0.01139 -0.05013 D61 3.09205 0.00068 0.00000 -0.00174 -0.00252 3.08953 D62 2.14021 -0.00406 0.00000 -0.05963 -0.05936 2.08085 D63 0.00040 -0.00063 0.00000 -0.02567 -0.02549 -0.02509 D64 -2.25426 -0.00009 0.00000 0.01095 0.00998 -2.24428 D65 -1.02898 -0.00322 0.00000 0.04458 0.04335 -0.98563 D66 3.11440 0.00021 0.00000 0.07855 0.07722 -3.09157 D67 0.85974 0.00075 0.00000 0.11516 0.11269 0.97243 D68 -2.87357 0.00294 0.00000 -0.05280 -0.05338 -2.92695 D69 0.29837 0.00210 0.00000 -0.16682 -0.16807 0.13030 D70 -2.19245 0.00045 0.00000 0.02906 0.02896 -2.16348 D71 0.94351 0.00096 0.00000 0.02442 0.02465 0.96816 D72 -0.02473 0.00081 0.00000 0.01914 0.01907 -0.00565 D73 3.11123 0.00132 0.00000 0.01450 0.01476 3.12599 D74 2.30835 -0.00247 0.00000 -0.02888 -0.02979 2.27856 D75 -0.83889 -0.00196 0.00000 -0.03352 -0.03410 -0.87299 D76 0.74179 0.00152 0.00000 -0.05842 -0.05782 0.68398 D77 -1.35347 -0.00189 0.00000 -0.10024 -0.09768 -1.45115 D78 2.74612 -0.00096 0.00000 -0.06179 -0.06033 2.68580 D79 0.03893 -0.00055 0.00000 -0.00457 -0.00440 0.03453 D80 -3.09794 -0.00098 0.00000 -0.00069 -0.00079 -3.09873 Item Value Threshold Converged? Maximum Force 0.014289 0.000450 NO RMS Force 0.003452 0.000300 NO Maximum Displacement 0.213005 0.001800 NO RMS Displacement 0.045071 0.001200 NO Predicted change in Energy=-1.014294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604512 2.203408 0.633978 2 6 0 0.653075 2.833050 0.443444 3 6 0 1.741149 2.537736 1.478464 4 6 0 1.767399 1.101245 1.989798 5 6 0 0.511521 0.388779 1.770998 6 6 0 -0.597667 0.901059 1.159853 7 1 0 2.709339 2.673331 0.938646 8 1 0 0.596869 3.927832 0.225465 9 1 0 -1.525460 2.642566 0.222926 10 1 0 2.520014 0.544083 1.322884 11 1 0 2.142433 0.982352 3.034095 12 1 0 0.505091 -0.673827 2.070689 13 1 0 -1.512168 0.289347 1.071743 14 1 0 1.680030 3.275110 2.313732 15 6 0 0.361337 0.263727 -2.080253 16 6 0 1.218791 0.715612 -0.986635 17 6 0 1.233790 2.141435 -0.970270 18 6 0 0.358167 2.540359 -2.148711 19 8 0 -0.115230 1.408448 -2.794566 20 1 0 1.680651 0.034229 -0.293106 21 1 0 2.224400 2.680354 -0.955221 22 8 0 0.017268 3.629839 -2.586303 23 8 0 -0.035523 -0.807735 -2.517077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419253 0.000000 3 C 2.515365 1.530484 0.000000 4 C 2.946009 2.575281 1.525010 0.000000 5 C 2.414792 2.785121 2.493106 1.460381 0.000000 6 C 1.404529 2.410433 2.872331 2.514442 1.366099 7 H 3.360842 2.121074 1.116773 2.112729 3.277559 8 H 2.140990 1.117686 2.193570 3.531657 3.862752 9 H 1.099985 2.197937 3.501157 4.042329 3.409600 10 H 3.604249 3.081922 2.146040 1.149623 2.063727 11 H 3.846719 3.514931 2.236121 1.115949 2.146536 12 H 3.402034 3.868852 3.491806 2.179644 1.104078 13 H 2.163125 3.399039 3.975519 3.501080 2.143399 14 H 3.031378 2.178998 1.115853 2.199603 3.160835 15 C 3.473079 3.613250 4.442912 4.386771 3.856206 16 C 2.857334 2.617003 3.109615 3.051038 2.865587 17 C 2.440657 1.677542 2.531949 3.182567 3.332870 18 C 2.963721 2.625244 3.881887 4.602634 4.474029 19 O 3.553347 3.620013 4.793769 5.150612 4.719843 20 H 3.284326 3.071126 3.067519 2.521448 2.398562 21 H 3.279599 2.109180 2.485296 3.372769 3.951903 22 O 3.576524 3.196637 4.548273 5.513387 5.452964 23 O 4.395438 4.742801 5.505732 5.216000 4.485363 6 7 8 9 10 6 C 0.000000 7 H 3.758480 0.000000 8 H 3.385461 2.558306 0.000000 9 H 2.184370 4.294965 2.481168 0.000000 10 H 3.142284 2.171907 4.043831 4.688218 0.000000 11 H 3.320774 2.751672 4.353507 4.910439 1.806347 12 H 2.127432 4.164576 4.958683 4.305325 2.470310 13 H 1.103752 4.849971 4.289848 2.501661 4.048018 14 H 3.486468 1.820021 2.441340 3.879013 3.024212 15 C 3.438629 4.520294 4.335606 3.810972 4.039780 16 C 2.818035 3.124276 3.489173 3.564702 2.656404 17 C 3.070861 2.470651 2.242022 3.047672 3.076436 18 C 3.814121 3.882971 2.760212 3.030372 4.550898 19 O 4.015921 4.849226 3.996870 3.552050 4.964376 20 H 2.837820 3.088733 4.074757 4.165196 1.891006 21 H 3.950125 1.954980 2.366237 3.930764 3.137006 22 O 4.675260 4.537336 2.886308 3.353578 5.573811 23 O 4.093384 5.620864 5.508816 4.651033 4.806608 11 12 13 14 15 11 H 0.000000 12 H 2.520311 0.000000 13 H 4.205614 2.448455 0.000000 14 H 2.447341 4.127184 4.543946 0.000000 15 C 5.463083 4.257933 3.666846 5.487666 0.000000 16 C 4.134070 3.433240 3.446268 4.201927 1.461311 17 C 4.266620 4.207628 3.891058 3.502716 2.349261 18 C 5.698462 5.306215 4.351613 4.711749 2.277664 19 O 6.265133 5.328356 4.260537 5.727311 1.430995 20 H 3.490336 2.733279 3.481666 4.159196 2.233194 21 H 4.336424 4.833496 4.877237 3.366917 3.252197 22 O 6.566154 6.359802 5.184531 5.186613 3.421283 23 O 6.226027 4.621449 4.032828 6.553583 1.223251 16 17 18 19 20 16 C 0.000000 17 C 1.425996 0.000000 18 C 2.328261 1.521374 0.000000 19 O 2.351223 2.384362 1.386527 0.000000 20 H 1.076374 2.257998 3.387171 3.372087 0.000000 21 H 2.207362 1.127816 2.219649 3.236480 2.781373 22 O 3.534871 2.511341 1.222564 2.235063 4.577555 23 O 2.497227 3.563899 3.391227 2.234910 2.932610 21 22 23 21 H 0.000000 22 O 2.904028 0.000000 23 O 4.439978 4.438428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852206 0.527665 1.408234 2 6 0 0.949887 1.274470 0.205313 3 6 0 2.193454 1.043150 -0.656321 4 6 0 2.678110 -0.401852 -0.708613 5 6 0 2.180250 -1.216848 0.396207 6 6 0 1.348677 -0.786076 1.390768 7 1 0 1.880206 1.284115 -1.700827 8 1 0 0.740161 2.366558 0.317475 9 1 0 0.255989 0.895764 2.256170 10 1 0 2.184094 -0.865492 -1.637386 11 1 0 3.777364 -0.522279 -0.858551 12 1 0 2.456465 -2.285379 0.365652 13 1 0 1.054340 -1.474464 2.201788 14 1 0 3.005362 1.742797 -0.345796 15 6 0 -1.612094 -1.222285 -0.302666 16 6 0 -0.351344 -0.732744 -0.856097 17 6 0 -0.312243 0.687197 -0.730788 18 6 0 -1.647880 1.045764 -0.096688 19 8 0 -2.397276 -0.101360 0.115379 20 1 0 0.416796 -1.393113 -1.220041 21 1 0 -0.073575 1.312520 -1.638520 22 8 0 -2.134177 2.114429 0.244095 23 8 0 -2.139964 -2.309528 -0.113981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3103892 0.7383995 0.5796822 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 462.1554523015 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006313 0.000707 -0.003999 Ang= -0.86 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) = -0.246852268776E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.005216520 -0.003731347 0.006182310 2 6 0.006381962 -0.001579036 0.002338170 3 6 -0.003066039 -0.004960632 -0.002877029 4 6 0.007149094 0.004081417 -0.017752590 5 6 -0.008061441 -0.014327779 -0.007990705 6 6 -0.011842973 0.005290241 0.008015096 7 1 0.009066984 0.007770677 0.004294299 8 1 0.000483452 0.000732864 -0.001057958 9 1 0.000000453 0.000477127 0.000691416 10 1 0.000368279 0.002628547 0.009794842 11 1 -0.002266558 0.005766315 0.002656511 12 1 -0.000513513 -0.000999953 0.003456975 13 1 -0.000039161 -0.000059703 0.000293733 14 1 -0.002089427 -0.000504975 0.001327507 15 6 0.004285639 0.003613963 0.007516189 16 6 -0.008777716 -0.006867518 -0.007454014 17 6 0.008120690 0.012673569 0.002296759 18 6 -0.000319379 0.000584092 0.000149064 19 8 -0.000116322 -0.001582265 0.001503935 20 1 0.007123148 -0.004338975 -0.005236637 21 1 -0.002104848 -0.005571952 -0.007760608 22 8 0.000415717 -0.000060957 -0.000435993 23 8 0.001018480 0.000966277 0.000048730 ------------------------------------------------------------------- Cartesian Forces: Max 0.017752590 RMS 0.005583905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016788692 RMS 0.003121976 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 --- -0.06656 -0.01108 -0.00005 0.00256 0.00517 Eigenvalues --- 0.00599 0.00735 0.01004 0.01135 0.01329 Eigenvalues --- 0.01453 0.01582 0.01600 0.02074 0.02214 Eigenvalues --- 0.02538 0.02903 0.03051 0.03175 0.03433 Eigenvalues --- 0.03626 0.03860 0.04148 0.04360 0.04674 Eigenvalues --- 0.05236 0.05821 0.06546 0.07402 0.08400 Eigenvalues --- 0.09009 0.10353 0.10873 0.11280 0.11934 Eigenvalues --- 0.13319 0.14412 0.15079 0.15530 0.16555 Eigenvalues --- 0.17307 0.19025 0.22851 0.23880 0.24695 Eigenvalues --- 0.26372 0.27914 0.29725 0.33005 0.35282 Eigenvalues --- 0.36097 0.36406 0.36687 0.43790 0.48388 Eigenvalues --- 0.52083 0.55152 0.64060 0.66809 0.73687 Eigenvalues --- 0.89640 1.17504 1.18385 Eigenvectors required to have negative eigenvalues: R6 D45 D43 R10 D65 1 0.35226 0.23609 0.22722 -0.20285 0.18647 R17 A38 D69 D50 D41 1 0.18171 -0.17761 -0.17348 -0.16898 0.15994 RFO step: Lambda0=2.710294446D-03 Lambda=-1.23646920D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.04635145 RMS(Int)= 0.00242409 Iteration 2 RMS(Cart)= 0.00206301 RMS(Int)= 0.00117949 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00117946 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68200 0.01228 0.00000 0.00755 0.00743 2.68943 R2 2.65418 -0.00018 0.00000 0.00847 0.00805 2.66222 R3 2.07867 -0.00007 0.00000 0.00123 0.00123 2.07990 R4 2.89220 -0.00494 0.00000 -0.02559 -0.02566 2.86654 R5 2.11212 0.00090 0.00000 0.00898 0.00898 2.12110 R6 3.17009 0.00489 0.00000 0.01708 0.01722 3.18731 R7 2.88185 -0.00297 0.00000 -0.00028 0.00065 2.88250 R8 2.11039 0.00690 0.00000 0.05662 0.05791 2.16830 R9 2.10866 0.00077 0.00000 0.00465 0.00465 2.11330 R10 2.75972 0.01679 0.00000 0.01388 0.01394 2.77366 R11 2.17247 -0.00178 0.00000 -0.02748 -0.02821 2.14426 R12 2.10884 0.00111 0.00000 0.00615 0.00615 2.11499 R13 2.58155 0.00288 0.00000 -0.01890 -0.01923 2.56232 R14 2.08640 0.00190 0.00000 -0.00127 -0.00127 2.08513 R15 2.08579 0.00004 0.00000 -0.00017 -0.00017 2.08562 R16 3.69438 0.00199 0.00000 0.16623 0.16790 3.86228 R17 3.57348 0.00179 0.00000 0.11304 0.11182 3.68531 R18 2.76148 -0.00987 0.00000 -0.09029 -0.08996 2.67152 R19 2.70419 -0.00044 0.00000 0.01109 0.01060 2.71479 R20 2.31161 -0.00119 0.00000 0.00251 0.00251 2.31412 R21 2.69474 0.00625 0.00000 -0.00445 -0.00374 2.69101 R22 2.03405 0.00260 0.00000 0.01119 0.01015 2.04420 R23 2.87498 -0.00116 0.00000 0.00915 0.00922 2.88420 R24 2.13126 -0.00339 0.00000 -0.02532 -0.02623 2.10504 R25 2.62016 0.00008 0.00000 -0.00371 -0.00434 2.61582 R26 2.31031 -0.00001 0.00000 -0.00044 -0.00044 2.30988 A1 2.04577 0.00583 0.00000 0.02596 0.02553 2.07130 A2 2.11131 -0.00266 0.00000 -0.01261 -0.01236 2.09896 A3 2.11086 -0.00301 0.00000 -0.01286 -0.01276 2.09810 A4 2.04155 -0.00201 0.00000 -0.01487 -0.01410 2.02745 A5 2.00003 -0.00147 0.00000 -0.00082 -0.00115 1.99888 A6 1.81004 0.00643 0.00000 0.01686 0.01679 1.82683 A7 1.93547 0.00087 0.00000 0.00161 0.00147 1.93693 A8 1.81755 -0.00168 0.00000 0.03408 0.03260 1.85015 A9 1.83059 -0.00167 0.00000 -0.03433 -0.03329 1.79730 A10 2.00506 -0.00131 0.00000 -0.03257 -0.03385 1.97122 A11 1.84007 0.00236 0.00000 0.03659 0.03484 1.87491 A12 1.91747 -0.00069 0.00000 -0.01379 -0.01428 1.90319 A13 1.83539 0.00185 0.00000 0.04866 0.05180 1.88719 A14 1.95241 -0.00036 0.00000 -0.03021 -0.03297 1.91943 A15 1.90613 -0.00163 0.00000 0.00008 0.00043 1.90656 A16 1.97633 0.00457 0.00000 0.05067 0.05040 2.02673 A17 1.84759 -0.00182 0.00000 0.00493 0.00589 1.85348 A18 2.00414 -0.00461 0.00000 -0.05345 -0.05332 1.95082 A19 1.81278 0.00604 0.00000 -0.00075 -0.00181 1.81097 A20 1.95760 -0.00348 0.00000 -0.02202 -0.02172 1.93588 A21 1.84546 0.00031 0.00000 0.02690 0.02649 1.87195 A22 2.19237 -0.00433 0.00000 -0.04218 -0.04181 2.15057 A23 2.01959 0.00167 0.00000 -0.00065 -0.00084 2.01875 A24 2.06873 0.00294 0.00000 0.04175 0.04143 2.11017 A25 2.11668 -0.00413 0.00000 -0.00493 -0.00503 2.11165 A26 2.07141 0.00224 0.00000 -0.00173 -0.00169 2.06972 A27 2.09510 0.00189 0.00000 0.00666 0.00670 2.10180 A28 1.82725 -0.00242 0.00000 -0.07748 -0.07745 1.74979 A29 1.91329 0.00306 0.00000 -0.01012 -0.01068 1.90260 A30 1.89823 0.00163 0.00000 0.00568 0.00638 1.90461 A31 2.38689 -0.00092 0.00000 0.01017 0.00982 2.39671 A32 1.99806 -0.00071 0.00000 -0.01584 -0.01619 1.98187 A33 1.90070 -0.00017 0.00000 0.02268 0.02181 1.92252 A34 2.13912 -0.00046 0.00000 -0.00672 -0.01008 2.12903 A35 2.24088 0.00063 0.00000 -0.02587 -0.03153 2.20935 A36 2.00232 0.00022 0.00000 0.02366 0.02446 2.02678 A37 1.92349 -0.00032 0.00000 -0.00530 -0.00513 1.91836 A38 1.66675 0.00274 0.00000 0.01821 0.01738 1.68413 A39 1.82063 -0.00042 0.00000 -0.01128 -0.01112 1.80951 A40 2.07965 -0.00140 0.00000 -0.02421 -0.02546 2.05419 A41 1.97204 -0.00065 0.00000 0.00225 0.00288 1.97493 A42 1.92118 -0.00215 0.00000 -0.01337 -0.01309 1.90808 A43 2.30690 0.00121 0.00000 0.00384 0.00369 2.31059 A44 2.05507 0.00094 0.00000 0.00958 0.00944 2.06451 A45 1.88265 0.00113 0.00000 -0.00306 -0.00343 1.87922 A46 2.17778 -0.00491 0.00000 0.00090 -0.00364 2.17414 A47 1.80193 -0.00043 0.00000 0.03910 0.03627 1.83821 D1 -0.62444 -0.00196 0.00000 -0.02730 -0.02730 -0.65174 D2 -2.93352 0.00049 0.00000 -0.01282 -0.01333 -2.94685 D3 1.36469 -0.00073 0.00000 0.01835 0.01686 1.38155 D4 2.70217 -0.00261 0.00000 -0.02898 -0.02853 2.67364 D5 0.39309 -0.00017 0.00000 -0.01450 -0.01456 0.37852 D6 -1.59188 -0.00139 0.00000 0.01667 0.01562 -1.57626 D7 0.28005 -0.00263 0.00000 0.01679 0.01659 0.29664 D8 -2.86173 -0.00099 0.00000 0.02229 0.02266 -2.83907 D9 -3.04651 -0.00194 0.00000 0.01850 0.01787 -3.02864 D10 0.09490 -0.00030 0.00000 0.02399 0.02394 0.11884 D11 0.66045 0.00196 0.00000 0.02434 0.02349 0.68394 D12 2.67247 0.00506 0.00000 0.09021 0.09088 2.76335 D13 -1.55891 0.00410 0.00000 0.10359 0.10332 -1.45558 D14 2.99844 -0.00139 0.00000 0.00965 0.00916 3.00760 D15 -1.27273 0.00171 0.00000 0.07551 0.07655 -1.19618 D16 0.77908 0.00075 0.00000 0.08890 0.08899 0.86807 D17 -1.32447 -0.00380 0.00000 -0.01166 -0.01184 -1.33630 D18 0.68756 -0.00071 0.00000 0.05421 0.05555 0.74311 D19 2.73936 -0.00167 0.00000 0.06759 0.06799 2.80736 D20 -0.89719 0.00014 0.00000 0.02852 0.02766 -0.86953 D21 1.15108 -0.00048 0.00000 0.02577 0.02570 1.17678 D22 -3.09058 -0.00003 0.00000 0.03510 0.03540 -3.05518 D23 1.24747 0.00005 0.00000 0.03493 0.03531 1.28277 D24 -2.98745 -0.00057 0.00000 0.03218 0.03334 -2.95411 D25 -0.94592 -0.00012 0.00000 0.04151 0.04304 -0.90288 D26 -3.00095 -0.00038 0.00000 0.03691 0.03622 -2.96473 D27 -0.95268 -0.00100 0.00000 0.03416 0.03425 -0.91842 D28 1.08885 -0.00055 0.00000 0.04349 0.04395 1.13280 D29 -0.34475 -0.00321 0.00000 -0.04481 -0.04602 -0.39076 D30 1.63001 0.00518 0.00000 -0.01786 -0.01838 1.61164 D31 -2.62443 0.00185 0.00000 -0.01069 -0.01109 -2.63551 D32 -2.35947 -0.00660 0.00000 -0.10373 -0.10358 -2.46305 D33 -0.38471 0.00178 0.00000 -0.07678 -0.07594 -0.46065 D34 1.64404 -0.00154 0.00000 -0.06961 -0.06865 1.57539 D35 1.85671 -0.00557 0.00000 -0.11730 -0.11704 1.73967 D36 -2.45172 0.00282 0.00000 -0.09035 -0.08940 -2.54112 D37 -0.42297 -0.00051 0.00000 -0.08317 -0.08211 -0.50508 D38 -0.26599 -0.00119 0.00000 -0.07395 -0.07198 -0.33797 D39 1.85986 -0.00062 0.00000 -0.06941 -0.06531 1.79454 D40 -2.32543 -0.00085 0.00000 -0.07767 -0.07461 -2.40004 D41 0.01550 -0.00098 0.00000 0.04331 0.04433 0.05983 D42 3.07983 0.00360 0.00000 0.02870 0.02988 3.10971 D43 -1.98026 -0.00446 0.00000 0.01435 0.01375 -1.96651 D44 1.08407 0.00012 0.00000 -0.00026 -0.00070 1.08337 D45 2.31823 -0.00661 0.00000 -0.00681 -0.00639 2.31184 D46 -0.90063 -0.00203 0.00000 -0.02142 -0.02084 -0.92147 D47 -1.42462 -0.00371 0.00000 -0.01889 -0.01765 -1.44227 D48 0.66119 0.00346 0.00000 0.04023 0.04157 0.70276 D49 2.72495 0.00241 0.00000 0.02672 0.02769 2.75264 D50 0.03424 0.00358 0.00000 -0.02716 -0.02655 0.00768 D51 -3.10717 0.00191 0.00000 -0.03273 -0.03273 -3.13990 D52 -3.02812 -0.00106 0.00000 -0.01035 -0.00943 -3.03755 D53 0.11366 -0.00273 0.00000 -0.01592 -0.01561 0.09805 D54 -0.38919 0.00059 0.00000 0.11786 0.11653 -0.27266 D55 1.01913 -0.00290 0.00000 0.13039 0.13259 1.15172 D56 0.04725 -0.00025 0.00000 -0.00828 -0.00803 0.03922 D57 3.11899 -0.00027 0.00000 -0.14843 -0.14968 2.96932 D58 -3.09178 -0.00037 0.00000 -0.01174 -0.01112 -3.10290 D59 -0.02003 -0.00040 0.00000 -0.15189 -0.15277 -0.17280 D60 -0.05013 0.00043 0.00000 0.01284 0.01280 -0.03733 D61 3.08953 0.00053 0.00000 0.01548 0.01512 3.10466 D62 2.08085 -0.00067 0.00000 -0.00007 0.00026 2.08111 D63 -0.02509 -0.00011 0.00000 0.00077 0.00046 -0.02464 D64 -2.24428 0.00219 0.00000 0.02575 0.02420 -2.22008 D65 -0.98563 -0.00059 0.00000 0.14948 0.14875 -0.83688 D66 -3.09157 -0.00003 0.00000 0.15032 0.14894 -2.94262 D67 0.97243 0.00228 0.00000 0.17530 0.17269 1.14512 D68 -2.92695 0.00441 0.00000 -0.03411 -0.03634 -2.96329 D69 0.13030 0.00434 0.00000 -0.20109 -0.19996 -0.06966 D70 -2.16348 0.00060 0.00000 -0.01176 -0.01259 -2.17608 D71 0.96816 0.00103 0.00000 -0.00509 -0.00572 0.96244 D72 -0.00565 0.00043 0.00000 0.00680 0.00710 0.00145 D73 3.12599 0.00086 0.00000 0.01347 0.01398 3.13996 D74 2.27856 -0.00218 0.00000 -0.03178 -0.03204 2.24652 D75 -0.87299 -0.00174 0.00000 -0.02511 -0.02516 -0.89815 D76 0.68398 -0.00035 0.00000 -0.07803 -0.07978 0.60420 D77 -1.45115 -0.00194 0.00000 -0.10911 -0.11018 -1.56133 D78 2.68580 0.00049 0.00000 -0.07402 -0.07568 2.61012 D79 0.03453 -0.00064 0.00000 -0.01293 -0.01294 0.02159 D80 -3.09873 -0.00101 0.00000 -0.01850 -0.01869 -3.11742 Item Value Threshold Converged? Maximum Force 0.016789 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.193761 0.001800 NO RMS Displacement 0.046060 0.001200 NO Predicted change in Energy=-6.778859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579310 2.178110 0.664974 2 6 0 0.676797 2.806984 0.436571 3 6 0 1.752430 2.549263 1.474645 4 6 0 1.754762 1.111514 1.984138 5 6 0 0.497640 0.369558 1.830961 6 6 0 -0.595912 0.880476 1.213198 7 1 0 2.766026 2.753366 0.977123 8 1 0 0.612435 3.899497 0.187292 9 1 0 -1.502721 2.620755 0.261512 10 1 0 2.484984 0.543944 1.326738 11 1 0 2.132948 1.044189 3.035355 12 1 0 0.516952 -0.679244 2.173223 13 1 0 -1.518893 0.281783 1.125184 14 1 0 1.612134 3.257101 2.328990 15 6 0 0.385801 0.280682 -2.131214 16 6 0 1.216999 0.701656 -1.067983 17 6 0 1.241926 2.123747 -0.998218 18 6 0 0.357924 2.557821 -2.164226 19 8 0 -0.116551 1.435940 -2.821760 20 1 0 1.579626 0.012819 -0.316867 21 1 0 2.236959 2.624482 -0.992832 22 8 0 0.022999 3.657583 -2.579495 23 8 0 -0.005194 -0.779688 -2.602733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423184 0.000000 3 C 2.496064 1.516907 0.000000 4 C 2.885431 2.536058 1.525356 0.000000 5 C 2.406285 2.813799 2.540191 1.467759 0.000000 6 C 1.408787 2.436056 2.892735 2.484632 1.355922 7 H 3.408758 2.158692 1.147416 2.175411 3.399581 8 H 2.147465 1.122438 2.186321 3.508050 3.895548 9 H 1.100638 2.194453 3.474595 3.982015 3.395954 10 H 3.535298 3.030394 2.140050 1.134695 2.057713 11 H 3.776351 3.461431 2.201330 1.119203 2.140076 12 H 3.411902 3.898114 3.526708 2.185118 1.103404 13 H 2.165794 3.416413 3.995641 3.484691 2.138278 14 H 2.955604 2.158405 1.118313 2.177799 3.134969 15 C 3.514305 3.613917 4.473964 4.415932 3.964749 16 C 2.899963 2.643465 3.188306 3.126118 3.005269 17 C 2.466995 1.686654 2.560611 3.190934 3.411069 18 C 3.004491 2.632092 3.896935 4.609977 4.557360 19 O 3.594757 3.622966 4.815774 5.167564 4.812714 20 H 3.211464 3.031522 3.110133 2.555861 2.431279 21 H 3.298324 2.123819 2.515724 3.374009 4.010451 22 O 3.616379 3.201191 4.544817 5.505290 5.521640 23 O 4.444782 4.750441 5.549430 5.264359 4.607738 6 7 8 9 10 6 C 0.000000 7 H 3.855655 0.000000 8 H 3.409849 2.564255 0.000000 9 H 2.180959 4.330345 2.472766 0.000000 10 H 3.101300 2.254498 4.008056 4.620567 0.000000 11 H 3.285382 2.749253 4.310012 4.837133 1.814813 12 H 2.143091 4.274552 4.991783 4.315519 2.466956 13 H 1.103664 4.948856 4.302331 2.493387 4.017510 14 H 3.430569 1.847366 2.449274 3.792324 3.021191 15 C 3.536750 4.630485 4.303795 3.842862 4.053802 16 C 2.919316 3.285036 3.488180 3.584323 2.714287 17 C 3.132688 2.573183 2.225979 3.060559 3.073498 18 C 3.889767 3.962987 2.719285 3.057804 4.557074 19 O 4.101124 4.947360 3.956631 3.582153 4.977317 20 H 2.797658 3.254621 4.036818 4.078813 1.950181 21 H 3.991652 2.043831 2.378536 3.944439 3.125790 22 O 4.741297 4.581630 2.839202 3.387352 5.569091 23 O 4.203144 5.742604 5.482744 4.691428 4.836707 11 12 13 14 15 11 H 0.000000 12 H 2.514942 0.000000 13 H 4.191177 2.483269 0.000000 14 H 2.380583 4.088826 4.483859 0.000000 15 C 5.507168 4.412123 3.772531 5.500580 0.000000 16 C 4.218255 3.591986 3.531484 4.269176 1.413707 17 C 4.269552 4.294226 3.940024 3.534382 2.326697 18 C 5.698898 5.414549 4.418485 4.717100 2.277549 19 O 6.286455 5.461244 4.344768 5.730202 1.436605 20 H 3.550674 2.794418 3.428217 4.186524 2.188337 21 H 4.328329 4.888449 4.907204 3.438767 3.196263 22 O 6.542801 6.452936 5.243863 5.174840 3.425790 23 O 6.299700 4.805463 4.161174 6.575204 1.224579 16 17 18 19 20 16 C 0.000000 17 C 1.424020 0.000000 18 C 2.320583 1.526256 0.000000 19 O 2.322340 2.375678 1.384230 0.000000 20 H 1.081744 2.243724 3.373770 3.343169 0.000000 21 H 2.177895 1.113937 2.215261 3.208835 2.776653 22 O 3.528145 2.517712 1.222334 2.239166 4.563647 23 O 2.458372 3.543969 3.385721 2.229211 2.892214 21 22 23 21 H 0.000000 22 O 2.913146 0.000000 23 O 4.382626 4.437421 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913095 0.499860 1.385210 2 6 0 0.952703 1.251758 0.177512 3 6 0 2.186192 1.066338 -0.685699 4 6 0 2.671006 -0.379324 -0.727253 5 6 0 2.256565 -1.232391 0.392939 6 6 0 1.433348 -0.809344 1.383832 7 1 0 1.908543 1.380618 -1.753735 8 1 0 0.706456 2.340204 0.297992 9 1 0 0.333752 0.864705 2.246984 10 1 0 2.171207 -0.854997 -1.628068 11 1 0 3.776623 -0.441929 -0.889448 12 1 0 2.585050 -2.284411 0.339515 13 1 0 1.152456 -1.490080 2.205886 14 1 0 3.000813 1.731703 -0.305824 15 6 0 -1.645422 -1.212591 -0.309440 16 6 0 -0.430522 -0.746661 -0.862157 17 6 0 -0.342933 0.668633 -0.731385 18 6 0 -1.660692 1.051567 -0.063307 19 8 0 -2.412537 -0.090074 0.154589 20 1 0 0.371962 -1.420164 -1.131570 21 1 0 -0.129162 1.261221 -1.650078 22 8 0 -2.124675 2.126508 0.287866 23 8 0 -2.197506 -2.290679 -0.129101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3113779 0.7216863 0.5699221 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 460.8945711528 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.003608 -0.007092 0.000886 Ang= -0.92 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) = -0.254137144090E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.001651609 -0.000693154 -0.000097745 2 6 -0.000544993 0.000487618 -0.004233431 3 6 0.005750352 -0.006694388 -0.005473403 4 6 0.010430960 0.003765181 -0.008280966 5 6 0.004886023 -0.007056046 -0.003753368 6 6 -0.017136543 0.006394358 0.003478652 7 1 -0.010647121 0.000100658 0.011286749 8 1 -0.000482763 -0.001043273 -0.000040126 9 1 -0.000425557 0.000468929 0.000170381 10 1 0.005182649 -0.000755389 0.004963216 11 1 -0.000725888 0.002534494 0.001356729 12 1 -0.001713558 -0.000028808 0.002953375 13 1 -0.000775842 0.000433069 0.000501946 14 1 0.000755340 0.001055539 -0.000224819 15 6 -0.017541918 -0.009072243 -0.021684919 16 6 0.010462632 -0.001180422 0.028110715 17 6 0.003021720 0.014286642 0.003775941 18 6 0.000728820 -0.001189901 0.000321988 19 8 -0.002186224 0.002464051 -0.002413868 20 1 0.009182436 -0.003172910 -0.004756298 21 1 0.004031802 0.000383112 -0.004227530 22 8 0.000003105 0.000498339 -0.000059795 23 8 -0.000603823 -0.001985453 -0.001673424 ------------------------------------------------------------------- Cartesian Forces: Max 0.028110715 RMS 0.006851926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030219963 RMS 0.003707235 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 --- -0.06360 -0.00702 -0.00167 0.00223 0.00294 Eigenvalues --- 0.00592 0.00645 0.00995 0.01162 0.01320 Eigenvalues --- 0.01445 0.01571 0.01613 0.02031 0.02220 Eigenvalues --- 0.02532 0.02925 0.03039 0.03115 0.03385 Eigenvalues --- 0.03697 0.03825 0.04114 0.04164 0.04551 Eigenvalues --- 0.05166 0.05767 0.06447 0.07468 0.08425 Eigenvalues --- 0.09145 0.10274 0.10858 0.11278 0.11894 Eigenvalues --- 0.13620 0.14400 0.14938 0.15760 0.16691 Eigenvalues --- 0.17223 0.19724 0.23071 0.24036 0.24779 Eigenvalues --- 0.26391 0.28425 0.29716 0.33047 0.35275 Eigenvalues --- 0.36101 0.36393 0.36671 0.43703 0.48381 Eigenvalues --- 0.52136 0.55212 0.64020 0.66804 0.73665 Eigenvalues --- 0.89617 1.17518 1.18398 Eigenvectors required to have negative eigenvalues: R6 D45 D43 R10 A38 1 0.36068 0.23433 0.22431 -0.20156 -0.18575 R17 D74 D50 A47 D75 1 0.17135 0.16637 -0.16292 0.15754 0.15602 RFO step: Lambda0=2.564128301D-03 Lambda=-1.41401719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.05230524 RMS(Int)= 0.00159178 Iteration 2 RMS(Cart)= 0.00149343 RMS(Int)= 0.00057249 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00057248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68943 0.00473 0.00000 -0.00591 -0.00587 2.68356 R2 2.66222 -0.00100 0.00000 0.01211 0.01211 2.67433 R3 2.07990 0.00048 0.00000 0.00165 0.00165 2.08156 R4 2.86654 0.00264 0.00000 -0.00434 -0.00416 2.86238 R5 2.12110 -0.00098 0.00000 0.00100 0.00100 2.12210 R6 3.18731 0.00041 0.00000 0.03514 0.03583 3.22314 R7 2.88250 -0.00306 0.00000 0.00016 0.00060 2.88311 R8 2.16830 -0.01238 0.00000 -0.07052 -0.07060 2.09770 R9 2.11330 0.00040 0.00000 0.00756 0.00756 2.12087 R10 2.77366 0.01033 0.00000 0.01580 0.01572 2.78939 R11 2.14426 0.00356 0.00000 -0.01125 -0.01088 2.13338 R12 2.11499 0.00088 0.00000 0.00650 0.00650 2.12149 R13 2.56232 0.01225 0.00000 -0.00177 -0.00184 2.56048 R14 2.08513 0.00091 0.00000 -0.00180 -0.00180 2.08333 R15 2.08562 0.00037 0.00000 -0.00033 -0.00033 2.08529 R16 3.86228 0.00030 0.00000 0.14647 0.14551 4.00779 R17 3.68531 0.00247 0.00000 0.17018 0.17082 3.85613 R18 2.67152 0.03022 0.00000 0.12665 0.12681 2.79833 R19 2.71479 0.00291 0.00000 -0.00364 -0.00368 2.71110 R20 2.31412 0.00256 0.00000 -0.00362 -0.00362 2.31050 R21 2.69101 0.01011 0.00000 -0.01227 -0.01279 2.67822 R22 2.04420 0.00270 0.00000 -0.00377 -0.00381 2.04039 R23 2.88420 0.00211 0.00000 -0.00863 -0.00870 2.87550 R24 2.10504 0.00181 0.00000 -0.00366 -0.00416 2.10087 R25 2.61582 0.00307 0.00000 -0.00045 -0.00063 2.61518 R26 2.30988 0.00047 0.00000 0.00171 0.00171 2.31158 A1 2.07130 0.00251 0.00000 0.01264 0.01257 2.08387 A2 2.09896 -0.00093 0.00000 -0.00438 -0.00447 2.09449 A3 2.09810 -0.00130 0.00000 -0.00416 -0.00429 2.09381 A4 2.02745 -0.00046 0.00000 -0.01247 -0.01239 2.01506 A5 1.99888 -0.00260 0.00000 -0.00877 -0.00883 1.99005 A6 1.82683 0.00559 0.00000 0.01328 0.01350 1.84034 A7 1.93693 0.00149 0.00000 0.01277 0.01273 1.94967 A8 1.85015 -0.00346 0.00000 0.01349 0.01308 1.86323 A9 1.79730 -0.00036 0.00000 -0.01678 -0.01658 1.78073 A10 1.97122 0.00278 0.00000 0.01551 0.01468 1.98590 A11 1.87491 0.00186 0.00000 0.02771 0.02707 1.90198 A12 1.90319 -0.00112 0.00000 -0.02015 -0.01947 1.88373 A13 1.88719 -0.00151 0.00000 0.01066 0.01047 1.89766 A14 1.91943 -0.00016 0.00000 -0.01583 -0.01570 1.90373 A15 1.90656 -0.00196 0.00000 -0.01767 -0.01789 1.88867 A16 2.02673 -0.00293 0.00000 -0.01781 -0.01812 2.00861 A17 1.85348 0.00098 0.00000 0.07173 0.07215 1.92563 A18 1.95082 -0.00101 0.00000 -0.03637 -0.03744 1.91338 A19 1.81097 0.00537 0.00000 -0.01170 -0.01235 1.79862 A20 1.93588 -0.00053 0.00000 -0.00321 -0.00415 1.93173 A21 1.87195 -0.00119 0.00000 0.00636 0.00733 1.87928 A22 2.15057 0.00096 0.00000 0.00185 0.00142 2.15199 A23 2.01875 0.00042 0.00000 -0.00727 -0.00727 2.01149 A24 2.11017 -0.00110 0.00000 0.00309 0.00314 2.11331 A25 2.11165 -0.00372 0.00000 -0.00129 -0.00154 2.11011 A26 2.06972 0.00141 0.00000 -0.00500 -0.00489 2.06483 A27 2.10180 0.00230 0.00000 0.00625 0.00635 2.10815 A28 1.74979 0.00312 0.00000 -0.02395 -0.02415 1.72565 A29 1.90260 0.00042 0.00000 -0.02156 -0.02377 1.87883 A30 1.90461 -0.00320 0.00000 -0.01260 -0.01249 1.89212 A31 2.39671 0.00216 0.00000 -0.00357 -0.00374 2.39297 A32 1.98187 0.00105 0.00000 0.01617 0.01600 1.99787 A33 1.92252 -0.00551 0.00000 -0.02753 -0.02790 1.89462 A34 2.12903 0.00461 0.00000 -0.00092 -0.00244 2.12660 A35 2.20935 0.00119 0.00000 0.00731 0.00399 2.21334 A36 2.02678 0.00055 0.00000 -0.00242 -0.00292 2.02386 A37 1.91836 -0.00176 0.00000 -0.03126 -0.03129 1.88708 A38 1.68413 0.00197 0.00000 0.00348 0.00402 1.68815 A39 1.80951 0.00124 0.00000 0.01937 0.01998 1.82949 A40 2.05419 -0.00213 0.00000 0.00461 0.00388 2.05806 A41 1.97493 -0.00006 0.00000 0.00098 0.00073 1.97566 A42 1.90808 0.00518 0.00000 0.01680 0.01660 1.92469 A43 2.31059 -0.00280 0.00000 -0.01008 -0.01001 2.30058 A44 2.06451 -0.00239 0.00000 -0.00675 -0.00669 2.05782 A45 1.87922 0.00231 0.00000 0.00424 0.00402 1.88324 A46 2.17414 -0.00300 0.00000 0.00532 0.00521 2.17935 A47 1.83821 -0.00425 0.00000 -0.00736 -0.00858 1.82963 D1 -0.65174 0.00045 0.00000 0.02708 0.02737 -0.62436 D2 -2.94685 0.00142 0.00000 0.02990 0.03005 -2.91680 D3 1.38155 -0.00027 0.00000 0.04609 0.04596 1.42751 D4 2.67364 -0.00112 0.00000 0.00241 0.00252 2.67616 D5 0.37852 -0.00015 0.00000 0.00523 0.00519 0.38372 D6 -1.57626 -0.00185 0.00000 0.02142 0.02110 -1.55516 D7 0.29664 -0.00347 0.00000 -0.01914 -0.01939 0.27725 D8 -2.83907 -0.00191 0.00000 -0.01035 -0.01072 -2.84979 D9 -3.02864 -0.00186 0.00000 0.00549 0.00544 -3.02321 D10 0.11884 -0.00030 0.00000 0.01428 0.01411 0.13294 D11 0.68394 0.00327 0.00000 0.01639 0.01643 0.70037 D12 2.76335 0.00428 0.00000 0.05709 0.05767 2.82102 D13 -1.45558 0.00239 0.00000 0.04070 0.04067 -1.41491 D14 3.00760 0.00047 0.00000 0.00424 0.00420 3.01180 D15 -1.19618 0.00149 0.00000 0.04494 0.04544 -1.15073 D16 0.86807 -0.00040 0.00000 0.02855 0.02844 0.89652 D17 -1.33630 -0.00107 0.00000 -0.00244 -0.00234 -1.33864 D18 0.74311 -0.00005 0.00000 0.03826 0.03891 0.78201 D19 2.80736 -0.00194 0.00000 0.02187 0.02190 2.82926 D20 -0.86953 -0.00169 0.00000 0.02567 0.02527 -0.84426 D21 1.17678 -0.00102 0.00000 0.02608 0.02629 1.20306 D22 -3.05518 -0.00072 0.00000 0.01888 0.01924 -3.03594 D23 1.28277 -0.00108 0.00000 0.02489 0.02473 1.30750 D24 -2.95411 -0.00041 0.00000 0.02529 0.02575 -2.92836 D25 -0.90288 -0.00011 0.00000 0.01809 0.01870 -0.88418 D26 -2.96473 -0.00097 0.00000 0.03721 0.03681 -2.92792 D27 -0.91842 -0.00030 0.00000 0.03762 0.03783 -0.88059 D28 1.13280 0.00000 0.00000 0.03042 0.03078 1.16359 D29 -0.39076 -0.00333 0.00000 -0.05857 -0.05858 -0.44934 D30 1.61164 0.00239 0.00000 -0.03448 -0.03526 1.57638 D31 -2.63551 0.00102 0.00000 -0.00345 -0.00450 -2.64002 D32 -2.46305 -0.00633 0.00000 -0.10946 -0.10935 -2.57240 D33 -0.46065 -0.00061 0.00000 -0.08537 -0.08603 -0.54668 D34 1.57539 -0.00198 0.00000 -0.05434 -0.05527 1.52011 D35 1.73967 -0.00297 0.00000 -0.08529 -0.08493 1.65474 D36 -2.54112 0.00276 0.00000 -0.06120 -0.06161 -2.60273 D37 -0.50508 0.00139 0.00000 -0.03017 -0.03085 -0.53594 D38 -0.33797 -0.00057 0.00000 -0.04100 -0.04094 -0.37891 D39 1.79454 0.00298 0.00000 -0.00006 0.00004 1.79459 D40 -2.40004 0.00078 0.00000 -0.02305 -0.02297 -2.42302 D41 0.05983 0.00023 0.00000 0.06188 0.06175 0.12158 D42 3.10971 0.00367 0.00000 0.03321 0.03304 -3.14044 D43 -1.96651 -0.00305 0.00000 -0.00915 -0.00899 -1.97550 D44 1.08337 0.00039 0.00000 -0.03781 -0.03771 1.04567 D45 2.31184 -0.00431 0.00000 -0.00883 -0.00911 2.30273 D46 -0.92147 -0.00087 0.00000 -0.03750 -0.03782 -0.95929 D47 -1.44227 -0.00038 0.00000 0.07704 0.07631 -1.36596 D48 0.70276 -0.00056 0.00000 0.08512 0.08448 0.78723 D49 2.75264 0.00089 0.00000 0.07867 0.07704 2.82968 D50 0.00768 0.00312 0.00000 -0.02369 -0.02413 -0.01644 D51 -3.13990 0.00152 0.00000 -0.03268 -0.03305 3.11023 D52 -3.03755 -0.00058 0.00000 0.00695 0.00673 -3.03082 D53 0.09805 -0.00217 0.00000 -0.00204 -0.00219 0.09586 D54 -0.27266 0.00006 0.00000 0.05894 0.05881 -0.21385 D55 1.15172 -0.00313 0.00000 0.01271 0.01193 1.16365 D56 0.03922 -0.00032 0.00000 -0.00400 -0.00435 0.03487 D57 2.96932 0.00104 0.00000 -0.10214 -0.10212 2.86720 D58 -3.10290 -0.00082 0.00000 -0.02932 -0.02946 -3.13237 D59 -0.17280 0.00054 0.00000 -0.12746 -0.12723 -0.30003 D60 -0.03733 0.00048 0.00000 0.01047 0.01052 -0.02680 D61 3.10466 0.00085 0.00000 0.02920 0.02931 3.13396 D62 2.08111 -0.00101 0.00000 -0.03023 -0.02974 2.05137 D63 -0.02464 -0.00001 0.00000 -0.00351 -0.00306 -0.02770 D64 -2.22008 0.00049 0.00000 -0.02386 -0.02359 -2.24366 D65 -0.83688 -0.00291 0.00000 0.07508 0.07550 -0.76138 D66 -2.94262 -0.00190 0.00000 0.10180 0.10217 -2.84045 D67 1.14512 -0.00140 0.00000 0.08145 0.08165 1.22677 D68 -2.96329 0.00130 0.00000 0.00851 0.01012 -2.95317 D69 -0.06966 0.00217 0.00000 -0.11115 -0.11063 -0.18029 D70 -2.17608 -0.00002 0.00000 0.01883 0.01906 -2.15702 D71 0.96244 0.00018 0.00000 0.00574 0.00612 0.96856 D72 0.00145 0.00043 0.00000 0.01063 0.01037 0.01182 D73 3.13996 0.00063 0.00000 -0.00246 -0.00257 3.13739 D74 2.24652 -0.00139 0.00000 0.03149 0.03101 2.27753 D75 -0.89815 -0.00118 0.00000 0.01840 0.01807 -0.88007 D76 0.60420 0.00064 0.00000 -0.04673 -0.04587 0.55833 D77 -1.56133 -0.00040 0.00000 -0.04849 -0.04707 -1.60839 D78 2.61012 -0.00034 0.00000 -0.08006 -0.07899 2.53113 D79 0.02159 -0.00037 0.00000 -0.01203 -0.01202 0.00957 D80 -3.11742 -0.00054 0.00000 -0.00104 -0.00109 -3.11851 Item Value Threshold Converged? Maximum Force 0.030220 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.242047 0.001800 NO RMS Displacement 0.052147 0.001200 NO Predicted change in Energy=-6.289278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563026 2.141797 0.654763 2 6 0 0.682592 2.780530 0.415851 3 6 0 1.745588 2.549130 1.469810 4 6 0 1.783240 1.119889 2.002288 5 6 0 0.508493 0.382066 1.905087 6 6 0 -0.583197 0.864470 1.263699 7 1 0 2.739145 2.795869 1.040641 8 1 0 0.594845 3.867045 0.145967 9 1 0 -1.489028 2.566120 0.235481 10 1 0 2.489774 0.490423 1.386593 11 1 0 2.160983 1.121138 3.059473 12 1 0 0.532344 -0.650677 2.290151 13 1 0 -1.506591 0.264677 1.191034 14 1 0 1.546779 3.252680 2.321329 15 6 0 0.341419 0.296343 -2.223985 16 6 0 1.239367 0.686000 -1.112833 17 6 0 1.271013 2.100679 -1.033521 18 6 0 0.381731 2.574465 -2.173750 19 8 0 -0.141416 1.490201 -2.856287 20 1 0 1.525845 -0.011905 -0.340387 21 1 0 2.264670 2.599004 -1.017041 22 8 0 0.064133 3.694577 -2.548971 23 8 0 -0.057939 -0.742184 -2.730819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420079 0.000000 3 C 2.481919 1.514706 0.000000 4 C 2.892245 2.546750 1.525674 0.000000 5 C 2.410004 2.828563 2.532990 1.476079 0.000000 6 C 1.415194 2.447929 2.881632 2.492143 1.354946 7 H 3.388369 2.149420 1.110054 2.155789 3.398458 8 H 2.139163 1.122965 2.194007 3.522083 3.904746 9 H 1.101511 2.189621 3.462167 3.990104 3.398201 10 H 3.547139 3.074546 2.190665 1.128937 2.050866 11 H 3.774202 3.453688 2.176866 1.122645 2.146988 12 H 3.416467 3.912641 3.519046 2.186895 1.102452 13 H 2.168290 3.423879 3.984107 3.494639 2.141078 14 H 2.909086 2.144899 1.122316 2.169446 3.080863 15 C 3.537077 3.640923 4.548721 4.540755 4.133340 16 C 2.914166 2.652156 3.224524 3.191870 3.119999 17 C 2.493129 1.705613 2.587082 3.231170 3.488622 18 C 3.013346 2.615150 3.890536 4.638891 4.632450 19 O 3.595804 3.612593 4.837068 5.239006 4.931636 20 H 3.161035 3.013415 3.143883 2.614447 2.496472 21 H 3.316600 2.142219 2.540936 3.396454 4.066669 22 O 3.615020 3.163565 4.504435 5.504389 5.568556 23 O 4.476006 4.781154 5.633004 5.409210 4.803791 6 7 8 9 10 6 C 0.000000 7 H 3.849417 0.000000 8 H 3.413585 2.558492 0.000000 9 H 2.184806 4.310280 2.458240 0.000000 10 H 3.098090 2.344557 4.065892 4.632973 0.000000 11 H 3.289560 2.686015 4.298989 4.835854 1.817809 12 H 2.143294 4.279009 5.001124 4.319190 2.439274 13 H 1.103489 4.945282 4.299448 2.491994 4.007509 14 H 3.370301 1.808473 2.452718 3.746766 3.064805 15 C 3.652619 4.759675 4.293113 3.814630 4.205873 16 C 3.000249 3.367244 3.481240 3.577281 2.801589 17 C 3.200551 2.634549 2.229001 3.073244 3.152024 18 C 3.958690 3.992334 2.664070 3.050279 4.632830 19 O 4.190585 5.018810 3.899359 3.540154 5.091635 20 H 2.790911 3.356029 4.018651 4.008404 2.040576 21 H 4.039892 2.120834 2.397673 3.957290 3.205345 22 O 4.792181 4.566035 2.752107 3.382144 5.624855 23 O 4.337443 5.879235 5.472387 4.668172 4.996323 11 12 13 14 15 11 H 0.000000 12 H 2.526588 0.000000 13 H 4.204246 2.490620 0.000000 14 H 2.337856 4.033143 4.419140 0.000000 15 C 5.648542 4.616354 3.883105 5.554521 0.000000 16 C 4.294980 3.723827 3.609100 4.298351 1.480811 17 C 4.301644 4.377486 4.004326 3.557833 2.353079 18 C 5.715288 5.509141 4.496960 4.692872 2.279033 19 O 6.358732 5.614548 4.443695 5.723989 1.434655 20 H 3.639537 2.883540 3.408433 4.212207 2.246291 21 H 4.337372 4.949636 4.954501 3.476690 3.233861 22 O 6.517209 6.520549 5.312159 5.110121 3.424982 23 O 6.474802 5.056377 4.300383 6.637639 1.222663 16 17 18 19 20 16 C 0.000000 17 C 1.417254 0.000000 18 C 2.329674 1.521650 0.000000 19 O 2.364938 2.385397 1.383896 0.000000 20 H 1.079729 2.237943 3.370390 3.371326 0.000000 21 H 2.172557 1.111735 2.209986 3.225139 2.796528 22 O 3.534855 2.508717 1.223238 2.235166 4.555487 23 O 2.518053 3.567745 3.391724 2.237466 2.959027 21 22 23 21 H 0.000000 22 O 2.896456 0.000000 23 O 4.415323 4.442163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921586 0.433193 1.374938 2 6 0 0.945489 1.217288 0.191196 3 6 0 2.190511 1.074040 -0.659531 4 6 0 2.706394 -0.358330 -0.758846 5 6 0 2.346534 -1.233078 0.374347 6 6 0 1.502046 -0.857445 1.365114 7 1 0 1.973496 1.446433 -1.682491 8 1 0 0.673467 2.295002 0.351160 9 1 0 0.327583 0.762738 2.242053 10 1 0 2.240574 -0.882537 -1.643559 11 1 0 3.818101 -0.348806 -0.914882 12 1 0 2.718922 -2.268474 0.305908 13 1 0 1.238562 -1.555887 2.177790 14 1 0 2.990661 1.721935 -0.212781 15 6 0 -1.731581 -1.201388 -0.298312 16 6 0 -0.458210 -0.748667 -0.903599 17 6 0 -0.361093 0.657015 -0.751169 18 6 0 -1.653222 1.063581 -0.057970 19 8 0 -2.437446 -0.050210 0.186226 20 1 0 0.349748 -1.434395 -1.110472 21 1 0 -0.139352 1.264565 -1.655419 22 8 0 -2.074587 2.151914 0.308489 23 8 0 -2.318278 -2.261432 -0.134004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3156125 0.6990021 0.5567509 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 458.8672074063 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.007069 -0.003215 0.004580 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.258930830281E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9994 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 -0.000562442 -0.000262710 -0.000024647 2 6 -0.006165559 -0.000812874 0.001316452 3 6 -0.006554083 -0.009361034 0.002023659 4 6 -0.001037772 0.002277878 -0.002484395 5 6 0.006652303 -0.005109658 -0.005048342 6 6 -0.011767221 0.007556427 0.001846400 7 1 0.007691634 0.002869639 -0.000547076 8 1 0.001093887 -0.001420163 -0.000221960 9 1 0.000052552 -0.000457162 -0.000020890 10 1 0.006818623 0.003429372 0.001348877 11 1 -0.000412876 0.000087337 -0.000321297 12 1 -0.002241289 0.000157320 0.003638361 13 1 -0.000482904 0.000662883 0.001116102 14 1 0.000031635 0.000622634 0.000115236 15 6 0.011490908 0.007012542 0.013260324 16 6 -0.024622494 -0.009479619 -0.013428213 17 6 0.003354930 0.006088609 0.000688408 18 6 -0.000005819 0.002048569 -0.000709903 19 8 0.001448767 -0.005284500 0.001652811 20 1 0.009109385 -0.004683309 -0.004932420 21 1 0.004206818 0.001399591 -0.001247986 22 8 0.000226279 -0.000853222 -0.000339224 23 8 0.001674739 0.003511449 0.002319721 ------------------------------------------------------------------- Cartesian Forces: Max 0.024622494 RMS 0.005551462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021840463 RMS 0.002766205 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 --- -0.06305 -0.01206 -0.00028 0.00163 0.00329 Eigenvalues --- 0.00627 0.00650 0.00997 0.01226 0.01368 Eigenvalues --- 0.01445 0.01555 0.01609 0.02011 0.02194 Eigenvalues --- 0.02485 0.03015 0.03038 0.03045 0.03334 Eigenvalues --- 0.03606 0.03908 0.04005 0.04155 0.04542 Eigenvalues --- 0.05118 0.05751 0.06386 0.07400 0.08484 Eigenvalues --- 0.09231 0.10267 0.10812 0.11275 0.11853 Eigenvalues --- 0.13659 0.14322 0.14828 0.15732 0.16876 Eigenvalues --- 0.17181 0.21276 0.23071 0.24484 0.25002 Eigenvalues --- 0.26501 0.29261 0.31795 0.33044 0.35262 Eigenvalues --- 0.36087 0.36385 0.36657 0.43629 0.48374 Eigenvalues --- 0.52408 0.54996 0.63865 0.66451 0.73646 Eigenvalues --- 0.89036 1.17574 1.18524 Eigenvectors required to have negative eigenvalues: R6 D45 D43 R10 A38 1 -0.36389 -0.23687 -0.22965 0.20431 0.18747 R17 D74 A47 D75 D50 1 -0.17620 -0.16993 -0.16699 -0.15912 0.15857 RFO step: Lambda0=1.121563347D-03 Lambda=-1.36870138D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.04075898 RMS(Int)= 0.00158942 Iteration 2 RMS(Cart)= 0.00196072 RMS(Int)= 0.00069673 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00069672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68356 0.00141 0.00000 -0.02177 -0.02209 2.66147 R2 2.67433 -0.00316 0.00000 0.00658 0.00607 2.68040 R3 2.08156 -0.00021 0.00000 -0.00008 -0.00008 2.08148 R4 2.86238 0.00186 0.00000 -0.00256 -0.00296 2.85942 R5 2.12210 -0.00141 0.00000 -0.00480 -0.00480 2.11730 R6 3.22314 0.00412 0.00000 0.04827 0.04759 3.27073 R7 2.88311 -0.00376 0.00000 -0.00113 -0.00052 2.88259 R8 2.09770 0.00741 0.00000 0.04986 0.05002 2.14772 R9 2.12087 0.00047 0.00000 0.00458 0.00458 2.12545 R10 2.78939 0.00483 0.00000 0.00605 0.00630 2.79568 R11 2.13338 0.00408 0.00000 0.00172 0.00200 2.13538 R12 2.12149 -0.00044 0.00000 0.00223 0.00223 2.12372 R13 2.56048 0.00830 0.00000 0.01334 0.01311 2.57358 R14 2.08333 0.00107 0.00000 0.00218 0.00218 2.08552 R15 2.08529 -0.00003 0.00000 -0.00113 -0.00113 2.08417 R16 4.00779 -0.00163 0.00000 0.10085 0.10121 4.10900 R17 3.85613 0.00179 0.00000 0.15867 0.15918 4.01531 R18 2.79833 -0.02184 0.00000 -0.09937 -0.09938 2.69895 R19 2.71110 -0.00290 0.00000 0.00029 0.00021 2.71131 R20 2.31050 -0.00449 0.00000 0.00105 0.00105 2.31155 R21 2.67822 0.00500 0.00000 -0.00563 -0.00591 2.67231 R22 2.04039 0.00176 0.00000 0.00032 0.00046 2.04085 R23 2.87550 -0.00141 0.00000 0.00848 0.00854 2.88404 R24 2.10087 0.00376 0.00000 0.01417 0.01413 2.11501 R25 2.61518 0.00036 0.00000 0.00192 0.00187 2.61705 R26 2.31158 -0.00074 0.00000 -0.00176 -0.00176 2.30982 A1 2.08387 0.00158 0.00000 -0.00423 -0.00500 2.07888 A2 2.09449 -0.00017 0.00000 0.00917 0.00932 2.10381 A3 2.09381 -0.00124 0.00000 -0.00019 -0.00001 2.09380 A4 2.01506 -0.00042 0.00000 -0.01907 -0.01920 1.99585 A5 1.99005 -0.00191 0.00000 0.00980 0.00953 1.99959 A6 1.84034 0.00520 0.00000 0.01253 0.01362 1.85396 A7 1.94967 0.00112 0.00000 0.01293 0.01358 1.96325 A8 1.86323 -0.00295 0.00000 0.01043 0.00920 1.87243 A9 1.78073 -0.00090 0.00000 -0.02760 -0.02749 1.75324 A10 1.98590 0.00152 0.00000 0.04583 0.04490 2.03079 A11 1.90198 0.00111 0.00000 0.02868 0.02895 1.93093 A12 1.88373 -0.00087 0.00000 -0.02745 -0.02709 1.85663 A13 1.89766 -0.00074 0.00000 -0.03660 -0.03727 1.86039 A14 1.90373 -0.00004 0.00000 0.00367 0.00421 1.90795 A15 1.88867 -0.00109 0.00000 -0.01665 -0.01687 1.87180 A16 2.00861 -0.00168 0.00000 -0.06781 -0.06921 1.93940 A17 1.92563 -0.00218 0.00000 0.07513 0.07584 2.00147 A18 1.91338 0.00014 0.00000 -0.02844 -0.02993 1.88345 A19 1.79862 0.00612 0.00000 0.04393 0.04497 1.84359 A20 1.93173 -0.00112 0.00000 -0.00219 -0.00523 1.92650 A21 1.87928 -0.00105 0.00000 -0.01182 -0.01118 1.86810 A22 2.15199 0.00016 0.00000 0.01793 0.01763 2.16962 A23 2.01149 0.00130 0.00000 0.01913 0.01914 2.03062 A24 2.11331 -0.00111 0.00000 -0.03571 -0.03550 2.07780 A25 2.11011 -0.00199 0.00000 0.01353 0.01245 2.12256 A26 2.06483 0.00087 0.00000 -0.00772 -0.00720 2.05764 A27 2.10815 0.00110 0.00000 -0.00601 -0.00552 2.10263 A28 1.72565 -0.00011 0.00000 -0.05853 -0.05831 1.66734 A29 1.87883 0.00130 0.00000 -0.06559 -0.06529 1.81354 A30 1.89212 0.00373 0.00000 0.01531 0.01509 1.90721 A31 2.39297 -0.00252 0.00000 -0.00258 -0.00269 2.39027 A32 1.99787 -0.00122 0.00000 -0.01339 -0.01350 1.98437 A33 1.89462 0.00134 0.00000 0.01683 0.01711 1.91173 A34 2.12660 -0.00033 0.00000 -0.00916 -0.00910 2.11750 A35 2.21334 -0.00034 0.00000 -0.02066 -0.02191 2.19144 A36 2.02386 0.00103 0.00000 -0.01361 -0.01392 2.00994 A37 1.88708 -0.00041 0.00000 -0.01645 -0.01641 1.87067 A38 1.68815 0.00190 0.00000 -0.02544 -0.02495 1.66320 A39 1.82949 -0.00105 0.00000 -0.00769 -0.00800 1.82149 A40 2.05806 -0.00162 0.00000 0.03391 0.03314 2.09120 A41 1.97566 0.00043 0.00000 0.02620 0.02573 2.00139 A42 1.92469 -0.00469 0.00000 -0.01793 -0.01793 1.90675 A43 2.30058 0.00287 0.00000 0.01142 0.01138 2.31196 A44 2.05782 0.00182 0.00000 0.00635 0.00631 2.06413 A45 1.88324 0.00067 0.00000 -0.00617 -0.00634 1.87691 A46 2.17935 -0.00192 0.00000 0.03266 0.03203 2.21138 A47 1.82963 -0.00048 0.00000 0.03447 0.03380 1.86343 D1 -0.62436 0.00036 0.00000 0.05517 0.05658 -0.56778 D2 -2.91680 0.00107 0.00000 0.04501 0.04599 -2.87082 D3 1.42751 0.00000 0.00000 0.06597 0.06631 1.49382 D4 2.67616 -0.00077 0.00000 0.02120 0.02178 2.69794 D5 0.38372 -0.00006 0.00000 0.01104 0.01119 0.39491 D6 -1.55516 -0.00113 0.00000 0.03199 0.03151 -1.52364 D7 0.27725 -0.00304 0.00000 -0.07109 -0.07121 0.20604 D8 -2.84979 -0.00172 0.00000 -0.05593 -0.05683 -2.90662 D9 -3.02321 -0.00181 0.00000 -0.03626 -0.03575 -3.05896 D10 0.13294 -0.00050 0.00000 -0.02111 -0.02137 0.11157 D11 0.70037 0.00266 0.00000 0.05471 0.05487 0.75524 D12 2.82102 0.00354 0.00000 0.05946 0.06019 2.88121 D13 -1.41491 0.00236 0.00000 0.04001 0.04029 -1.37462 D14 3.01180 0.00056 0.00000 0.06363 0.06377 3.07557 D15 -1.15073 0.00144 0.00000 0.06838 0.06909 -1.08165 D16 0.89652 0.00026 0.00000 0.04893 0.04919 0.94571 D17 -1.33864 -0.00156 0.00000 0.04293 0.04282 -1.29583 D18 0.78201 -0.00069 0.00000 0.04768 0.04814 0.83015 D19 2.82926 -0.00186 0.00000 0.02823 0.02824 2.85750 D20 -0.84426 -0.00113 0.00000 0.02979 0.02954 -0.81472 D21 1.20306 -0.00212 0.00000 -0.00023 -0.00014 1.20293 D22 -3.03594 -0.00096 0.00000 0.01261 0.01286 -3.02308 D23 1.30750 -0.00036 0.00000 0.01976 0.01939 1.32689 D24 -2.92836 -0.00136 0.00000 -0.01025 -0.01029 -2.93865 D25 -0.88418 -0.00020 0.00000 0.00259 0.00271 -0.88147 D26 -2.92792 -0.00068 0.00000 0.02594 0.02571 -2.90220 D27 -0.88059 -0.00168 0.00000 -0.00407 -0.00397 -0.88456 D28 1.16359 -0.00052 0.00000 0.00877 0.00903 1.17262 D29 -0.44934 -0.00226 0.00000 -0.10000 -0.09913 -0.54847 D30 1.57638 0.00295 0.00000 -0.03464 -0.03587 1.54051 D31 -2.64002 0.00043 0.00000 -0.02108 -0.02284 -2.66286 D32 -2.57240 -0.00415 0.00000 -0.14087 -0.13884 -2.71123 D33 -0.54668 0.00106 0.00000 -0.07551 -0.07557 -0.62225 D34 1.52011 -0.00147 0.00000 -0.06195 -0.06255 1.45757 D35 1.65474 -0.00240 0.00000 -0.10212 -0.10059 1.55415 D36 -2.60273 0.00281 0.00000 -0.03676 -0.03732 -2.64005 D37 -0.53594 0.00029 0.00000 -0.02320 -0.02430 -0.56023 D38 -0.37891 -0.00042 0.00000 -0.03366 -0.03357 -0.41247 D39 1.79459 0.00169 0.00000 0.01796 0.01625 1.81084 D40 -2.42302 0.00062 0.00000 -0.00741 -0.00737 -2.43038 D41 0.12158 -0.00056 0.00000 0.06887 0.06701 0.18859 D42 -3.14044 0.00270 0.00000 0.07901 0.07731 -3.06313 D43 -1.97550 -0.00112 0.00000 -0.01654 -0.01661 -1.99211 D44 1.04567 0.00214 0.00000 -0.00641 -0.00632 1.03935 D45 2.30273 -0.00263 0.00000 -0.02498 -0.02521 2.27752 D46 -0.95929 0.00063 0.00000 -0.01484 -0.01491 -0.97421 D47 -1.36596 -0.00195 0.00000 0.05903 0.05759 -1.30837 D48 0.78723 -0.00144 0.00000 0.04391 0.04596 0.83320 D49 2.82968 -0.00023 0.00000 0.05734 0.05674 2.88642 D50 -0.01644 0.00330 0.00000 0.00981 0.00829 -0.00815 D51 3.11023 0.00195 0.00000 -0.00573 -0.00646 3.10377 D52 -3.03082 -0.00031 0.00000 -0.00481 -0.00602 -3.03684 D53 0.09586 -0.00166 0.00000 -0.02035 -0.02077 0.07508 D54 -0.21385 -0.00058 0.00000 0.02736 0.02677 -0.18708 D55 1.16365 -0.00131 0.00000 0.02358 0.02390 1.18755 D56 0.03487 0.00004 0.00000 -0.01003 -0.01005 0.02482 D57 2.86720 0.00207 0.00000 -0.05338 -0.05396 2.81323 D58 -3.13237 -0.00059 0.00000 -0.04627 -0.04601 3.10481 D59 -0.30003 0.00143 0.00000 -0.08962 -0.08993 -0.38997 D60 -0.02680 0.00030 0.00000 0.02379 0.02400 -0.00280 D61 3.13396 0.00081 0.00000 0.05083 0.05074 -3.09848 D62 2.05137 -0.00105 0.00000 -0.04014 -0.03991 2.01145 D63 -0.02770 -0.00038 0.00000 -0.00632 -0.00647 -0.03417 D64 -2.24366 0.00112 0.00000 -0.05973 -0.06021 -2.30387 D65 -0.76138 -0.00322 0.00000 0.00282 0.00295 -0.75843 D66 -2.84045 -0.00256 0.00000 0.03664 0.03639 -2.80406 D67 1.22677 -0.00105 0.00000 -0.01677 -0.01735 1.20942 D68 -2.95317 0.00081 0.00000 -0.01712 -0.01732 -2.97049 D69 -0.18029 0.00353 0.00000 -0.06139 -0.06089 -0.24118 D70 -2.15702 0.00015 0.00000 0.05067 0.05047 -2.10655 D71 0.96856 0.00053 0.00000 0.03723 0.03716 1.00572 D72 0.01182 0.00054 0.00000 0.02119 0.02116 0.03298 D73 3.13739 0.00092 0.00000 0.00775 0.00786 -3.13793 D74 2.27753 -0.00207 0.00000 0.07750 0.07737 2.35490 D75 -0.88007 -0.00169 0.00000 0.06405 0.06406 -0.81601 D76 0.55833 0.00132 0.00000 -0.01596 -0.01558 0.54275 D77 -1.60839 -0.00051 0.00000 0.00220 0.00366 -1.60473 D78 2.53113 0.00196 0.00000 -0.03956 -0.03962 2.49151 D79 0.00957 -0.00067 0.00000 -0.02846 -0.02819 -0.01862 D80 -3.11851 -0.00101 0.00000 -0.01721 -0.01714 -3.13565 Item Value Threshold Converged? Maximum Force 0.021840 0.000450 NO RMS Force 0.002766 0.000300 NO Maximum Displacement 0.184442 0.001800 NO RMS Displacement 0.041177 0.001200 NO Predicted change in Energy=-5.001719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562354 2.126490 0.632041 2 6 0 0.671884 2.763997 0.400093 3 6 0 1.710741 2.521678 1.473239 4 6 0 1.830652 1.091127 1.988983 5 6 0 0.525512 0.396148 1.941319 6 6 0 -0.578617 0.879045 1.306943 7 1 0 2.743531 2.821900 1.105956 8 1 0 0.591863 3.845243 0.117504 9 1 0 -1.490379 2.527676 0.194942 10 1 0 2.544932 0.437795 1.406019 11 1 0 2.212202 1.135279 3.045134 12 1 0 0.496773 -0.621661 2.366979 13 1 0 -1.511020 0.290547 1.281126 14 1 0 1.449177 3.204575 2.327801 15 6 0 0.340913 0.320122 -2.224152 16 6 0 1.229802 0.689618 -1.169086 17 6 0 1.290132 2.099219 -1.073503 18 6 0 0.391394 2.594115 -2.203342 19 8 0 -0.165891 1.505708 -2.853506 20 1 0 1.487786 -0.004792 -0.383223 21 1 0 2.283575 2.610600 -1.008700 22 8 0 0.083693 3.714656 -2.582473 23 8 0 -0.045540 -0.716747 -2.745520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408389 0.000000 3 C 2.455758 1.513137 0.000000 4 C 2.939344 2.581823 1.525401 0.000000 5 C 2.427291 2.829048 2.478254 1.479411 0.000000 6 C 1.418406 2.437042 2.822598 2.512913 1.361882 7 H 3.411314 2.189364 1.136523 2.146779 3.391417 8 H 2.133325 1.120425 2.200393 3.552772 3.902173 9 H 1.101469 2.184792 3.446919 4.038749 3.414243 10 H 3.620215 3.151414 2.245654 1.129994 2.089578 11 H 3.808370 3.467210 2.155092 1.123826 2.147009 12 H 3.418201 3.919437 3.486126 2.203578 1.103607 13 H 2.166094 3.414564 3.923595 3.508384 2.143471 14 H 2.843259 2.124699 1.124739 2.174162 2.981574 15 C 3.498099 3.601213 4.515970 4.534786 4.170252 16 C 2.918987 2.660197 3.251097 3.239696 3.202619 17 C 2.518199 1.730794 2.615584 3.269133 3.546018 18 C 3.027822 2.624007 3.906812 4.680388 4.693321 19 O 3.562526 3.587627 4.824382 5.254308 4.969859 20 H 3.126691 2.990899 3.143122 2.635518 2.547590 21 H 3.320498 2.146107 2.548738 3.391171 4.086220 22 O 3.643178 3.185188 4.529822 5.552746 5.627823 23 O 4.445111 4.746068 5.600879 5.404075 4.850886 6 7 8 9 10 6 C 0.000000 7 H 3.853796 0.000000 8 H 3.403398 2.579524 0.000000 9 H 2.187656 4.340795 2.465301 0.000000 10 H 3.156117 2.411106 4.133455 4.702982 0.000000 11 H 3.297823 2.624388 4.305859 4.875599 1.812151 12 H 2.128910 4.300722 5.002241 4.311014 2.498169 13 H 1.102893 4.953749 4.290920 2.486959 4.060545 14 H 3.249951 1.820631 2.455780 3.694356 3.115354 15 C 3.691417 4.808439 4.239435 3.752191 4.248493 16 C 3.071967 3.466095 3.467023 3.555054 2.902438 17 C 3.263061 2.717477 2.225910 3.086060 3.237728 18 C 4.025479 4.066435 2.644208 3.049139 4.723868 19 O 4.227574 5.086691 3.856749 3.477315 5.160673 20 H 2.812089 3.432890 3.984492 3.951852 2.124812 21 H 4.068492 2.174391 2.377933 3.962115 3.258874 22 O 4.858693 4.634249 2.750485 3.405974 5.718705 23 O 4.387844 5.927462 5.423554 4.610873 5.027802 11 12 13 14 15 11 H 0.000000 12 H 2.547436 0.000000 13 H 4.205672 2.458136 0.000000 14 H 2.319216 3.943183 4.283672 0.000000 15 C 5.650804 4.689321 3.964531 5.501690 0.000000 16 C 4.350101 3.841945 3.697959 4.312928 1.428221 17 C 4.329269 4.457525 4.081914 3.579940 2.321680 18 C 5.743696 5.589289 4.589893 4.692848 2.274648 19 O 6.370753 5.676115 4.514551 5.686873 1.434765 20 H 3.684857 2.987682 3.442400 4.201330 2.193151 21 H 4.314538 5.003537 5.002489 3.490166 3.239993 22 O 6.546274 6.593282 5.403243 5.122062 3.423072 23 O 6.485296 5.142061 4.401835 6.584035 1.223220 16 17 18 19 20 16 C 0.000000 17 C 1.414126 0.000000 18 C 2.323730 1.526168 0.000000 19 O 2.334787 2.375008 1.384885 0.000000 20 H 1.079973 2.223155 3.356967 3.334450 0.000000 21 H 2.196892 1.119214 2.237810 3.259444 2.804422 22 O 3.530168 2.518357 1.222307 2.239465 4.543399 23 O 2.467692 3.536852 3.383293 2.228330 2.904895 21 22 23 21 H 0.000000 22 O 2.921504 0.000000 23 O 4.417302 4.436285 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901705 0.434050 1.369331 2 6 0 0.912267 1.214127 0.196758 3 6 0 2.172122 1.080106 -0.630520 4 6 0 2.715577 -0.333536 -0.812509 5 6 0 2.417486 -1.175186 0.367078 6 6 0 1.572396 -0.815765 1.372743 7 1 0 2.013517 1.503571 -1.673212 8 1 0 0.608707 2.282385 0.345179 9 1 0 0.285641 0.730191 2.233044 10 1 0 2.292007 -0.891256 -1.699315 11 1 0 3.825855 -0.259445 -0.969920 12 1 0 2.839128 -2.195049 0.360208 13 1 0 1.368423 -1.508521 2.206323 14 1 0 2.951198 1.716292 -0.127184 15 6 0 -1.701176 -1.216100 -0.285575 16 6 0 -0.494795 -0.759767 -0.898945 17 6 0 -0.403167 0.645843 -0.773980 18 6 0 -1.693372 1.047791 -0.064756 19 8 0 -2.430117 -0.089293 0.221870 20 1 0 0.333437 -1.429898 -1.075862 21 1 0 -0.148136 1.268605 -1.668277 22 8 0 -2.137005 2.129838 0.290769 23 8 0 -2.278384 -2.283827 -0.133730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212862 0.6901629 0.5535826 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 458.3712504179 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.001215 -0.002071 -0.008727 Ang= 1.04 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) = -0.249733177140E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 -0.005081611 -0.004255099 0.003171312 2 6 0.001289814 -0.000190306 0.003570296 3 6 0.019723561 -0.000265065 -0.004976184 4 6 -0.015093877 0.005163386 0.000261215 5 6 -0.001743040 -0.008265209 -0.008213116 6 6 -0.002379087 0.004021753 0.003664171 7 1 -0.008594682 0.000864571 0.001221381 8 1 0.001700874 -0.000062290 -0.000017601 9 1 -0.000186148 -0.000854554 -0.000557049 10 1 0.001785742 0.007832227 -0.000768983 11 1 0.000409013 -0.001830988 0.000062190 12 1 0.000336951 0.000801861 0.003525150 13 1 -0.000518729 0.000290064 0.001453870 14 1 0.000956834 -0.001219243 0.000529690 15 6 -0.009893470 -0.007597686 -0.018798232 16 6 0.000523814 0.001625085 0.020366599 17 6 0.007867235 0.012733194 0.000734694 18 6 0.000798419 -0.000674641 0.001194109 19 8 -0.000690047 0.001787205 -0.002146590 20 1 0.011994064 -0.005734494 -0.001918275 21 1 -0.001535053 -0.002514471 -0.002166642 22 8 0.000553554 -0.000111841 -0.000208444 23 8 -0.002224132 -0.001543461 0.000016441 ------------------------------------------------------------------- Cartesian Forces: Max 0.020366599 RMS 0.005948462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021880517 RMS 0.002839352 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 --- -0.06299 -0.00758 -0.00292 0.00184 0.00447 Eigenvalues --- 0.00636 0.00677 0.01086 0.01233 0.01352 Eigenvalues --- 0.01451 0.01576 0.01825 0.02156 0.02329 Eigenvalues --- 0.02488 0.02976 0.03004 0.03148 0.03378 Eigenvalues --- 0.03480 0.03947 0.04037 0.04436 0.04652 Eigenvalues --- 0.05320 0.05768 0.06482 0.07384 0.08451 Eigenvalues --- 0.09220 0.10392 0.10789 0.11276 0.11807 Eigenvalues --- 0.13633 0.14278 0.14776 0.15652 0.16888 Eigenvalues --- 0.17203 0.21819 0.23050 0.24605 0.25032 Eigenvalues --- 0.26490 0.29371 0.32891 0.34926 0.35279 Eigenvalues --- 0.36078 0.36391 0.36658 0.43542 0.48368 Eigenvalues --- 0.52891 0.54823 0.63686 0.66324 0.73610 Eigenvalues --- 0.88970 1.17613 1.18628 Eigenvectors required to have negative eigenvalues: R6 D45 D43 R10 A38 1 -0.36984 -0.23812 -0.22823 0.20589 0.18802 R17 D74 A47 D75 D50 1 -0.17898 -0.17338 -0.17143 -0.16387 0.15639 RFO step: Lambda0=3.319991807D-04 Lambda=-9.02499233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.04319170 RMS(Int)= 0.00173667 Iteration 2 RMS(Cart)= 0.00169707 RMS(Int)= 0.00075413 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00075413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66147 0.00913 0.00000 -0.01823 -0.01829 2.64318 R2 2.68040 -0.00089 0.00000 0.00573 0.00542 2.68582 R3 2.08148 0.00007 0.00000 0.00100 0.00100 2.08248 R4 2.85942 -0.00102 0.00000 -0.02816 -0.02884 2.83057 R5 2.11730 -0.00018 0.00000 -0.00704 -0.00704 2.11026 R6 3.27073 0.00397 0.00000 0.15610 0.15620 3.42692 R7 2.88259 -0.00395 0.00000 -0.01027 -0.01005 2.87254 R8 2.14772 -0.00731 0.00000 -0.05811 -0.05800 2.08971 R9 2.12545 -0.00056 0.00000 0.00304 0.00304 2.12849 R10 2.79568 0.00369 0.00000 0.01561 0.01555 2.81123 R11 2.13538 0.00078 0.00000 0.00447 0.00445 2.13983 R12 2.12372 0.00013 0.00000 -0.00074 -0.00074 2.12298 R13 2.57358 -0.00077 0.00000 0.00241 0.00209 2.57567 R14 2.08552 0.00061 0.00000 -0.00243 -0.00243 2.08308 R15 2.08417 0.00025 0.00000 0.00008 0.00008 2.08425 R16 4.10900 -0.00063 0.00000 0.12007 0.12086 4.22986 R17 4.01531 -0.00176 0.00000 0.08977 0.08964 4.10495 R18 2.69895 0.02188 0.00000 0.05207 0.05197 2.75091 R19 2.71131 0.00194 0.00000 -0.00896 -0.00922 2.70209 R20 2.31155 0.00200 0.00000 -0.00228 -0.00228 2.30927 R21 2.67231 0.00699 0.00000 0.00394 0.00416 2.67647 R22 2.04085 0.00166 0.00000 -0.00916 -0.00925 2.03161 R23 2.88404 0.00086 0.00000 -0.00219 -0.00196 2.88208 R24 2.11501 -0.00341 0.00000 -0.06085 -0.06082 2.05418 R25 2.61705 0.00303 0.00000 0.00201 0.00194 2.61900 R26 2.30982 -0.00018 0.00000 0.00014 0.00014 2.30997 A1 2.07888 0.00176 0.00000 -0.00205 -0.00255 2.07632 A2 2.10381 -0.00022 0.00000 0.00677 0.00706 2.11087 A3 2.09380 -0.00151 0.00000 -0.00598 -0.00588 2.08793 A4 1.99585 -0.00094 0.00000 0.04953 0.04978 2.04563 A5 1.99959 0.00024 0.00000 0.04831 0.04626 2.04585 A6 1.85396 0.00387 0.00000 -0.04638 -0.04571 1.80825 A7 1.96325 -0.00028 0.00000 -0.01866 -0.02178 1.94147 A8 1.87243 -0.00103 0.00000 -0.00952 -0.01035 1.86208 A9 1.75324 -0.00171 0.00000 -0.04417 -0.04302 1.71022 A10 2.03079 -0.00259 0.00000 -0.03076 -0.03174 1.99905 A11 1.93093 0.00025 0.00000 0.03100 0.02945 1.96038 A12 1.85663 0.00095 0.00000 -0.02807 -0.02926 1.82737 A13 1.86039 0.00366 0.00000 0.05259 0.05387 1.91426 A14 1.90795 -0.00126 0.00000 -0.03660 -0.03915 1.86880 A15 1.87180 -0.00106 0.00000 0.01360 0.01473 1.88653 A16 1.93940 0.00524 0.00000 0.03313 0.03330 1.97270 A17 2.00147 -0.00545 0.00000 -0.02117 -0.02189 1.97958 A18 1.88345 -0.00040 0.00000 -0.00361 -0.00364 1.87981 A19 1.84359 0.00326 0.00000 0.01454 0.01501 1.85860 A20 1.92650 -0.00242 0.00000 -0.01696 -0.01716 1.90934 A21 1.86810 -0.00047 0.00000 -0.00792 -0.00800 1.86009 A22 2.16962 -0.00201 0.00000 -0.01932 -0.01966 2.14996 A23 2.03062 -0.00013 0.00000 -0.00006 0.00000 2.03062 A24 2.07780 0.00240 0.00000 0.02150 0.02155 2.09936 A25 2.12256 -0.00154 0.00000 -0.00152 -0.00218 2.12038 A26 2.05764 0.00112 0.00000 0.00152 0.00170 2.05933 A27 2.10263 0.00040 0.00000 -0.00066 -0.00051 2.10212 A28 1.66734 0.00213 0.00000 -0.03905 -0.03982 1.62752 A29 1.81354 0.00499 0.00000 -0.01311 -0.01328 1.80026 A30 1.90721 -0.00392 0.00000 -0.00833 -0.00875 1.89846 A31 2.39027 0.00249 0.00000 0.00011 0.00030 2.39058 A32 1.98437 0.00147 0.00000 0.00791 0.00812 1.99249 A33 1.91173 -0.00184 0.00000 -0.00056 -0.00038 1.91135 A34 2.11750 0.00289 0.00000 0.02726 0.02756 2.14506 A35 2.19144 -0.00033 0.00000 -0.01771 -0.01854 2.17290 A36 2.00994 0.00083 0.00000 -0.02042 -0.02013 1.98981 A37 1.87067 0.00108 0.00000 -0.01134 -0.01167 1.85900 A38 1.66320 -0.00006 0.00000 -0.03261 -0.03226 1.63094 A39 1.82149 -0.00057 0.00000 -0.00815 -0.00893 1.81256 A40 2.09120 -0.00043 0.00000 0.04874 0.04790 2.13910 A41 2.00139 -0.00056 0.00000 0.01641 0.01607 2.01746 A42 1.90675 0.00442 0.00000 0.01684 0.01688 1.92363 A43 2.31196 -0.00236 0.00000 -0.00580 -0.00585 2.30611 A44 2.06413 -0.00204 0.00000 -0.01078 -0.01082 2.05331 A45 1.87691 0.00191 0.00000 -0.00026 -0.00086 1.87605 A46 2.21138 -0.00379 0.00000 -0.01853 -0.01966 2.19172 A47 1.86343 -0.00072 0.00000 0.04450 0.04323 1.90666 D1 -0.56778 -0.00057 0.00000 0.05175 0.05277 -0.51501 D2 -2.87082 0.00056 0.00000 -0.02012 -0.02229 -2.89311 D3 1.49382 0.00021 0.00000 0.03728 0.03618 1.52999 D4 2.69794 -0.00072 0.00000 0.06387 0.06525 2.76319 D5 0.39491 0.00041 0.00000 -0.00801 -0.00982 0.38510 D6 -1.52364 0.00005 0.00000 0.04939 0.04866 -1.47499 D7 0.20604 -0.00156 0.00000 -0.06505 -0.06565 0.14039 D8 -2.90662 -0.00070 0.00000 -0.03883 -0.03892 -2.94554 D9 -3.05896 -0.00131 0.00000 -0.07617 -0.07703 -3.13598 D10 0.11157 -0.00045 0.00000 -0.04995 -0.05029 0.06128 D11 0.75524 -0.00087 0.00000 -0.04120 -0.04076 0.71448 D12 2.88121 0.00231 0.00000 0.03177 0.03215 2.91336 D13 -1.37462 0.00173 0.00000 0.04795 0.04768 -1.32694 D14 3.07557 -0.00172 0.00000 0.06025 0.06010 3.13567 D15 -1.08165 0.00146 0.00000 0.13322 0.13301 -0.94864 D16 0.94571 0.00087 0.00000 0.14940 0.14853 1.09424 D17 -1.29583 -0.00444 0.00000 -0.00612 -0.00524 -1.30107 D18 0.83015 -0.00126 0.00000 0.06684 0.06766 0.89781 D19 2.85750 -0.00185 0.00000 0.08302 0.08319 2.94069 D20 -0.81472 0.00005 0.00000 0.02973 0.03029 -0.78442 D21 1.20293 0.00054 0.00000 0.00041 0.00086 1.20379 D22 -3.02308 0.00021 0.00000 0.00210 0.00287 -3.02021 D23 1.32689 0.00053 0.00000 0.05721 0.05826 1.38515 D24 -2.93865 0.00102 0.00000 0.02789 0.02883 -2.90982 D25 -0.88147 0.00069 0.00000 0.02958 0.03083 -0.85064 D26 -2.90220 -0.00093 0.00000 0.01314 0.01277 -2.88943 D27 -0.88456 -0.00043 0.00000 -0.01618 -0.01666 -0.90122 D28 1.17262 -0.00077 0.00000 -0.01450 -0.01466 1.15796 D29 -0.54847 0.00014 0.00000 0.02043 0.01918 -0.52929 D30 1.54051 0.00448 0.00000 0.04930 0.04813 1.58864 D31 -2.66286 0.00018 0.00000 0.02346 0.02234 -2.64051 D32 -2.71123 -0.00131 0.00000 -0.04093 -0.04072 -2.75196 D33 -0.62225 0.00302 0.00000 -0.01206 -0.01178 -0.63403 D34 1.45757 -0.00127 0.00000 -0.03791 -0.03756 1.42001 D35 1.55415 -0.00140 0.00000 -0.06657 -0.06590 1.48825 D36 -2.64005 0.00294 0.00000 -0.03770 -0.03695 -2.67700 D37 -0.56023 -0.00135 0.00000 -0.06355 -0.06274 -0.62297 D38 -0.41247 -0.00010 0.00000 -0.08197 -0.08150 -0.49397 D39 1.81084 -0.00063 0.00000 -0.06319 -0.06067 1.75017 D40 -2.43038 -0.00077 0.00000 -0.07253 -0.07081 -2.50119 D41 0.18859 -0.00199 0.00000 -0.00345 -0.00298 0.18562 D42 -3.06313 0.00099 0.00000 0.02054 0.02080 -3.04233 D43 -1.99211 -0.00063 0.00000 -0.00727 -0.00722 -1.99933 D44 1.03935 0.00235 0.00000 0.01672 0.01656 1.05591 D45 2.27752 -0.00068 0.00000 0.00235 0.00249 2.28001 D46 -0.97421 0.00230 0.00000 0.02634 0.02627 -0.94794 D47 -1.30837 -0.00564 0.00000 -0.06924 -0.06884 -1.37721 D48 0.83320 -0.00007 0.00000 -0.03000 -0.02968 0.80352 D49 2.88642 -0.00146 0.00000 -0.04611 -0.04591 2.84051 D50 -0.00815 0.00310 0.00000 0.03108 0.03137 0.02322 D51 3.10377 0.00224 0.00000 0.00422 0.00403 3.10780 D52 -3.03684 0.00021 0.00000 0.00783 0.00809 -3.02875 D53 0.07508 -0.00066 0.00000 -0.01902 -0.01926 0.05583 D54 -0.18708 -0.00053 0.00000 0.07313 0.07421 -0.11287 D55 1.18755 -0.00122 0.00000 0.03242 0.03176 1.21931 D56 0.02482 -0.00056 0.00000 -0.03214 -0.03215 -0.00733 D57 2.81323 0.00123 0.00000 -0.01245 -0.01232 2.80092 D58 3.10481 0.00034 0.00000 -0.03894 -0.03910 3.06571 D59 -0.38997 0.00212 0.00000 -0.01925 -0.01926 -0.40923 D60 -0.00280 0.00042 0.00000 0.05241 0.05206 0.04927 D61 -3.09848 -0.00034 0.00000 0.05762 0.05740 -3.04108 D62 2.01145 0.00183 0.00000 -0.02920 -0.02905 1.98240 D63 -0.03417 0.00043 0.00000 0.00089 0.00097 -0.03321 D64 -2.30387 0.00212 0.00000 -0.05420 -0.05518 -2.35906 D65 -0.75843 -0.00083 0.00000 -0.06143 -0.06091 -0.81935 D66 -2.80406 -0.00223 0.00000 -0.03134 -0.03090 -2.83496 D67 1.20942 -0.00054 0.00000 -0.08643 -0.08704 1.12238 D68 -2.97049 0.00342 0.00000 0.02992 0.02969 -2.94080 D69 -0.24118 0.00535 0.00000 0.05873 0.05842 -0.18277 D70 -2.10655 -0.00126 0.00000 0.06601 0.06569 -2.04087 D71 1.00572 -0.00026 0.00000 0.07718 0.07686 1.08259 D72 0.03298 -0.00005 0.00000 0.03230 0.03234 0.06532 D73 -3.13793 0.00095 0.00000 0.04347 0.04352 -3.09442 D74 2.35490 -0.00155 0.00000 0.10373 0.10352 2.45842 D75 -0.81601 -0.00055 0.00000 0.11490 0.11470 -0.70131 D76 0.54275 -0.00040 0.00000 -0.05520 -0.05464 0.48811 D77 -1.60473 -0.00119 0.00000 -0.02897 -0.02722 -1.63195 D78 2.49151 0.00065 0.00000 -0.08077 -0.08084 2.41067 D79 -0.01862 -0.00022 0.00000 -0.05167 -0.05223 -0.07085 D80 -3.13565 -0.00104 0.00000 -0.06104 -0.06160 3.08593 Item Value Threshold Converged? Maximum Force 0.021881 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.183649 0.001800 NO RMS Displacement 0.043123 0.001200 NO Predicted change in Energy=-4.684646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548463 2.111521 0.621416 2 6 0 0.672808 2.771140 0.448804 3 6 0 1.723099 2.552215 1.494074 4 6 0 1.833603 1.118664 1.987396 5 6 0 0.540163 0.385337 1.939231 6 6 0 -0.567740 0.867530 1.308542 7 1 0 2.717633 2.912971 1.172181 8 1 0 0.635022 3.841050 0.131185 9 1 0 -1.463585 2.474741 0.126414 10 1 0 2.577401 0.497238 1.401897 11 1 0 2.205681 1.149690 3.046972 12 1 0 0.535459 -0.627364 2.374577 13 1 0 -1.494887 0.271171 1.273588 14 1 0 1.390319 3.178380 2.369192 15 6 0 0.267295 0.318424 -2.241367 16 6 0 1.204725 0.663992 -1.182626 17 6 0 1.320395 2.072833 -1.094438 18 6 0 0.418898 2.583969 -2.213399 19 8 0 -0.228132 1.524174 -2.828982 20 1 0 1.479478 -0.019705 -0.399768 21 1 0 2.278904 2.576169 -0.996753 22 8 0 0.175409 3.710658 -2.620217 23 8 0 -0.142723 -0.702457 -2.773344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398712 0.000000 3 C 2.473002 1.497875 0.000000 4 C 2.919915 2.538776 1.520081 0.000000 5 C 2.429291 2.816207 2.508557 1.487640 0.000000 6 C 1.421276 2.429370 2.849654 2.508058 1.362985 7 H 3.407792 2.173637 1.105829 2.160006 3.423255 8 H 2.152263 1.116700 2.168519 3.506209 3.901280 9 H 1.102000 2.180817 3.468638 4.021647 3.415688 10 H 3.603621 3.115524 2.227388 1.132350 2.109879 11 H 3.793910 3.424803 2.147429 1.123435 2.141325 12 H 3.427820 3.908618 3.506493 2.209909 1.102321 13 H 2.169777 3.410134 3.950596 3.508077 2.144189 14 H 2.819891 2.090109 1.126347 2.141191 2.951054 15 C 3.475081 3.662960 4.589412 4.579971 4.190028 16 C 2.902340 2.717457 3.316447 3.263626 3.203949 17 C 2.537377 1.813449 2.663150 3.266729 3.558026 18 C 3.032354 2.680826 3.930306 4.668532 4.700322 19 O 3.514661 3.620842 4.853142 5.254777 4.962166 20 H 3.114079 3.026484 3.203242 2.668303 2.552898 21 H 3.290650 2.169607 2.552198 3.350785 4.054993 22 O 3.686382 3.247921 4.545847 5.540590 5.655031 23 O 4.428035 4.807619 5.681992 5.466899 4.884465 6 7 8 9 10 6 C 0.000000 7 H 3.872479 0.000000 8 H 3.416815 2.506446 0.000000 9 H 2.187028 4.332234 2.504191 0.000000 10 H 3.168239 2.430679 4.070458 4.676210 0.000000 11 H 3.285364 2.624137 4.267576 4.873288 1.808353 12 H 2.142005 4.329158 5.000944 4.321281 2.525938 13 H 1.102936 4.973400 4.311106 2.484494 4.080576 14 H 3.209206 1.806942 2.453218 3.697286 3.087612 15 C 3.687906 4.938435 4.262994 3.640335 4.317630 16 C 3.064143 3.590531 3.484876 3.480270 2.931178 17 C 3.285135 2.792072 2.257981 3.066358 3.208465 18 C 4.040258 4.105432 2.669089 3.005063 4.699356 19 O 4.203049 5.159030 3.856882 3.341301 5.179377 20 H 2.810090 3.550301 3.987537 3.893681 2.172248 21 H 4.041932 2.238346 2.361041 3.908710 3.188194 22 O 4.906199 4.634812 2.792572 3.428961 5.680936 23 O 4.394006 6.067958 5.448361 4.499763 5.125522 11 12 13 14 15 11 H 0.000000 12 H 2.529758 0.000000 13 H 4.196533 2.478275 0.000000 14 H 2.289058 3.900577 4.239885 0.000000 15 C 5.693405 4.719466 3.932228 5.540558 0.000000 16 C 4.373479 3.843073 3.670858 4.355687 1.455721 17 C 4.334420 4.465562 4.096259 3.636462 2.345723 18 C 5.737704 5.601408 4.601161 4.721983 2.270784 19 O 6.371069 5.682360 4.472780 5.690061 1.429885 20 H 3.711451 2.992893 3.425138 4.231174 2.230517 21 H 4.288580 4.966698 4.970811 3.532963 3.270022 22 O 6.541987 6.625408 5.457259 5.162705 3.414561 23 O 6.543816 5.192943 4.376523 6.622446 1.222011 16 17 18 19 20 16 C 0.000000 17 C 1.416329 0.000000 18 C 2.316533 1.525133 0.000000 19 O 2.345949 2.389060 1.385914 0.000000 20 H 1.075081 2.210563 3.345625 3.346726 0.000000 21 H 2.201098 1.087028 2.222590 3.278564 2.781014 22 O 3.522546 2.514253 1.222382 2.233191 4.532836 23 O 2.492625 3.558324 3.380762 2.228963 2.954919 21 22 23 21 H 0.000000 22 O 2.889185 0.000000 23 O 4.446340 4.427216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892884 0.347066 1.372919 2 6 0 0.976521 1.198675 0.266500 3 6 0 2.216036 1.114581 -0.570256 4 6 0 2.720815 -0.298974 -0.810474 5 6 0 2.406219 -1.227271 0.308618 6 6 0 1.560586 -0.906815 1.328393 7 1 0 2.106636 1.640251 -1.536983 8 1 0 0.658489 2.259065 0.412943 9 1 0 0.219763 0.576276 2.214806 10 1 0 2.301214 -0.773319 -1.749169 11 1 0 3.834403 -0.245212 -0.948810 12 1 0 2.830694 -2.242028 0.236506 13 1 0 1.334625 -1.641967 2.118938 14 1 0 3.003891 1.649302 0.031421 15 6 0 -1.740653 -1.193865 -0.290270 16 6 0 -0.510977 -0.739512 -0.923187 17 6 0 -0.400086 0.665878 -0.786912 18 6 0 -1.680830 1.064534 -0.061101 19 8 0 -2.417296 -0.063269 0.265141 20 1 0 0.311397 -1.396957 -1.140593 21 1 0 -0.106319 1.312116 -1.610141 22 8 0 -2.128586 2.151159 0.275019 23 8 0 -2.346353 -2.248304 -0.169448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3224337 0.6843486 0.5476491 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 457.6114839674 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.015351 0.001112 0.006370 Ang= -1.91 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) = -0.270432655851E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9994 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 0.001474947 0.002121937 0.002773781 2 6 -0.010374288 0.009420925 0.004796983 3 6 -0.005290199 -0.009521145 0.007706438 4 6 -0.007473587 -0.005513927 0.001099998 5 6 -0.001221464 0.002929332 -0.010424052 6 6 0.002443951 -0.004326404 0.005824115 7 1 0.007106102 0.003075290 -0.004313691 8 1 -0.001896729 -0.000146343 -0.002529371 9 1 0.000529422 -0.000271672 0.000222301 10 1 -0.000975174 0.006658765 0.000266409 11 1 0.000800494 -0.001843747 0.000920600 12 1 -0.000032820 0.001315134 0.002523402 13 1 -0.000392360 0.000808584 0.001567737 14 1 0.003058760 0.002824535 0.002024616 15 6 0.000064357 -0.001582220 -0.002885302 16 6 -0.005341534 0.015178103 0.006146030 17 6 -0.008865694 -0.020790395 -0.021593855 18 6 0.000792199 0.005608278 0.003088100 19 8 0.002088785 -0.001255340 -0.001267432 20 1 0.010701754 -0.010021634 -0.001119132 21 1 0.013278250 0.005010197 0.002438729 22 8 0.000185250 -0.000141145 0.000323176 23 8 -0.000660421 0.000462891 0.002410419 ------------------------------------------------------------------- Cartesian Forces: Max 0.021593855 RMS 0.006153396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015187207 RMS 0.002668949 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 --- -0.06742 -0.01082 -0.00429 0.00181 0.00613 Eigenvalues --- 0.00638 0.00675 0.01129 0.01230 0.01367 Eigenvalues --- 0.01450 0.01623 0.01821 0.02157 0.02417 Eigenvalues --- 0.02593 0.02990 0.03004 0.03171 0.03362 Eigenvalues --- 0.03742 0.03948 0.04201 0.04450 0.04642 Eigenvalues --- 0.05368 0.05756 0.06554 0.07429 0.08558 Eigenvalues --- 0.09217 0.10413 0.10793 0.11264 0.11799 Eigenvalues --- 0.13649 0.14312 0.14946 0.15933 0.17069 Eigenvalues --- 0.17838 0.21930 0.23174 0.24861 0.25293 Eigenvalues --- 0.26637 0.29392 0.32903 0.35247 0.35593 Eigenvalues --- 0.36087 0.36409 0.36660 0.43574 0.48375 Eigenvalues --- 0.52990 0.54964 0.63684 0.66343 0.73606 Eigenvalues --- 0.89187 1.17619 1.18647 Eigenvectors required to have negative eigenvalues: R6 D45 D43 D74 R17 1 -0.43516 -0.22095 -0.21000 -0.20650 -0.20540 D75 R10 A38 A47 D64 1 -0.20370 0.19468 0.19318 -0.18605 0.15874 RFO step: Lambda0=7.330404248D-04 Lambda=-1.59987589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.05548056 RMS(Int)= 0.00256801 Iteration 2 RMS(Cart)= 0.00307598 RMS(Int)= 0.00132033 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00132031 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00132031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64318 -0.00018 0.00000 -0.03456 -0.03459 2.60859 R2 2.68582 0.00266 0.00000 -0.00307 -0.00379 2.68203 R3 2.08248 -0.00063 0.00000 0.00114 0.00114 2.08362 R4 2.83057 0.00637 0.00000 -0.01317 -0.01220 2.81837 R5 2.11026 0.00064 0.00000 -0.01047 -0.01047 2.09978 R6 3.42692 0.01519 0.00000 0.20614 0.20523 3.63216 R7 2.87254 -0.00038 0.00000 0.00746 0.00851 2.88104 R8 2.08971 0.00960 0.00000 0.04051 0.04033 2.13005 R9 2.12849 0.00224 0.00000 0.00334 0.00334 2.13183 R10 2.81123 -0.00287 0.00000 0.05266 0.05252 2.86375 R11 2.13983 -0.00082 0.00000 -0.00537 -0.00446 2.13537 R12 2.12298 0.00108 0.00000 -0.00242 -0.00242 2.12056 R13 2.57567 -0.00562 0.00000 0.00733 0.00659 2.58226 R14 2.08308 -0.00021 0.00000 0.00260 0.00260 2.08568 R15 2.08425 -0.00016 0.00000 -0.00291 -0.00291 2.08134 R16 4.22986 0.00021 0.00000 0.05577 0.05580 4.28566 R17 4.10495 -0.00138 0.00000 -0.00388 -0.00351 4.10144 R18 2.75091 0.00054 0.00000 0.02522 0.02515 2.77607 R19 2.70209 0.00026 0.00000 -0.00376 -0.00416 2.69793 R20 2.30927 -0.00121 0.00000 -0.00332 -0.00332 2.30595 R21 2.67647 -0.00680 0.00000 -0.06648 -0.06659 2.60989 R22 2.03161 0.00623 0.00000 0.02469 0.02451 2.05612 R23 2.88208 -0.00185 0.00000 -0.04234 -0.04200 2.84009 R24 2.05418 0.01342 0.00000 0.03057 0.03076 2.08494 R25 2.61900 0.00120 0.00000 0.01335 0.01302 2.63202 R26 2.30997 -0.00027 0.00000 -0.00113 -0.00113 2.30883 A1 2.07632 0.00080 0.00000 0.00845 0.00888 2.08521 A2 2.11087 -0.00024 0.00000 -0.00200 -0.00230 2.10857 A3 2.08793 -0.00058 0.00000 -0.00886 -0.00921 2.07871 A4 2.04563 -0.00346 0.00000 0.01772 0.01611 2.06174 A5 2.04585 -0.00030 0.00000 0.02950 0.02660 2.07245 A6 1.80825 0.00587 0.00000 -0.04016 -0.03983 1.76842 A7 1.94147 0.00283 0.00000 0.03336 0.03140 1.97287 A8 1.86208 -0.00302 0.00000 -0.03816 -0.03903 1.82304 A9 1.71022 -0.00163 0.00000 -0.03232 -0.03104 1.67918 A10 1.99905 -0.00011 0.00000 0.01721 0.01758 2.01663 A11 1.96038 -0.00063 0.00000 -0.00391 -0.00474 1.95564 A12 1.82737 0.00090 0.00000 -0.01685 -0.01669 1.81068 A13 1.91426 0.00080 0.00000 0.00068 0.00091 1.91517 A14 1.86880 0.00031 0.00000 -0.00396 -0.00407 1.86472 A15 1.88653 -0.00132 0.00000 0.00557 0.00571 1.89225 A16 1.97270 -0.00041 0.00000 -0.02171 -0.02251 1.95019 A17 1.97958 -0.00415 0.00000 0.03625 0.03747 2.01705 A18 1.87981 0.00145 0.00000 -0.03669 -0.03715 1.84266 A19 1.85860 0.00524 0.00000 0.01751 0.01714 1.87575 A20 1.90934 -0.00105 0.00000 -0.01200 -0.01379 1.89555 A21 1.86009 -0.00115 0.00000 0.01811 0.01836 1.87845 A22 2.14996 0.00237 0.00000 0.00829 0.00625 2.15621 A23 2.03062 -0.00177 0.00000 -0.00265 -0.00531 2.02532 A24 2.09936 -0.00041 0.00000 0.00413 0.00146 2.10082 A25 2.12038 -0.00029 0.00000 -0.00804 -0.00821 2.11217 A26 2.05933 0.00021 0.00000 0.00226 0.00229 2.06162 A27 2.10212 0.00005 0.00000 0.00507 0.00511 2.10723 A28 1.62752 0.00372 0.00000 0.00345 0.00236 1.62988 A29 1.80026 0.00552 0.00000 -0.03108 -0.03113 1.76913 A30 1.89846 -0.00060 0.00000 -0.01287 -0.01322 1.88524 A31 2.39058 -0.00064 0.00000 -0.00158 -0.00147 2.38911 A32 1.99249 0.00127 0.00000 0.01393 0.01423 2.00672 A33 1.91135 -0.00018 0.00000 -0.00828 -0.00849 1.90286 A34 2.14506 -0.00218 0.00000 -0.02552 -0.02776 2.11729 A35 2.17290 0.00281 0.00000 0.07580 0.06983 2.24272 A36 1.98981 0.00090 0.00000 -0.02827 -0.02903 1.96078 A37 1.85900 -0.00165 0.00000 -0.03723 -0.03542 1.82358 A38 1.63094 -0.00017 0.00000 -0.02933 -0.02874 1.60220 A39 1.81256 0.00302 0.00000 0.03656 0.03652 1.84907 A40 2.13910 -0.00224 0.00000 0.01024 0.00749 2.14658 A41 2.01746 -0.00031 0.00000 0.02870 0.02625 2.04370 A42 1.92363 -0.00190 0.00000 -0.01674 -0.01653 1.90711 A43 2.30611 0.00063 0.00000 0.01911 0.01895 2.32506 A44 2.05331 0.00129 0.00000 -0.00214 -0.00230 2.05102 A45 1.87605 -0.00031 0.00000 -0.00050 -0.00108 1.87497 A46 2.19172 -0.00274 0.00000 -0.01171 -0.01695 2.17477 A47 1.90666 -0.00049 0.00000 0.00929 0.00879 1.91545 D1 -0.51501 -0.00031 0.00000 0.02367 0.02403 -0.49098 D2 -2.89311 -0.00031 0.00000 -0.09367 -0.09478 -2.98789 D3 1.52999 -0.00181 0.00000 -0.04255 -0.04338 1.48662 D4 2.76319 -0.00007 0.00000 0.04467 0.04546 2.80865 D5 0.38510 -0.00007 0.00000 -0.07268 -0.07336 0.31174 D6 -1.47499 -0.00157 0.00000 -0.02156 -0.02195 -1.49694 D7 0.14039 -0.00103 0.00000 -0.05939 -0.05918 0.08121 D8 -2.94554 -0.00039 0.00000 -0.04505 -0.04479 -2.99033 D9 -3.13598 -0.00124 0.00000 -0.07958 -0.07972 3.06748 D10 0.06128 -0.00060 0.00000 -0.06523 -0.06533 -0.00405 D11 0.71448 0.00140 0.00000 -0.01912 -0.02011 0.69437 D12 2.91336 0.00187 0.00000 -0.00712 -0.00808 2.90528 D13 -1.32694 0.00050 0.00000 -0.01247 -0.01341 -1.34035 D14 3.13567 0.00030 0.00000 0.09044 0.09067 -3.05685 D15 -0.94864 0.00077 0.00000 0.10244 0.10270 -0.84593 D16 1.09424 -0.00059 0.00000 0.09709 0.09737 1.19162 D17 -1.30107 -0.00186 0.00000 0.04860 0.04811 -1.25296 D18 0.89781 -0.00140 0.00000 0.06060 0.06015 0.95796 D19 2.94069 -0.00276 0.00000 0.05525 0.05482 2.99551 D20 -0.78442 -0.00006 0.00000 -0.03568 -0.03771 -0.82213 D21 1.20379 0.00306 0.00000 -0.02913 -0.02946 1.17433 D22 -3.02021 0.00230 0.00000 -0.01768 -0.01859 -3.03881 D23 1.38515 -0.00247 0.00000 -0.05538 -0.05635 1.32880 D24 -2.90982 0.00065 0.00000 -0.04882 -0.04811 -2.95793 D25 -0.85064 -0.00011 0.00000 -0.03738 -0.03724 -0.88788 D26 -2.88943 -0.00094 0.00000 -0.04328 -0.04463 -2.93406 D27 -0.90122 0.00218 0.00000 -0.03672 -0.03638 -0.93760 D28 1.15796 0.00141 0.00000 -0.02528 -0.02551 1.13245 D29 -0.52929 -0.00116 0.00000 0.05791 0.05749 -0.47181 D30 1.58864 0.00233 0.00000 0.09216 0.09162 1.68026 D31 -2.64051 -0.00058 0.00000 0.11180 0.11117 -2.52934 D32 -2.75196 -0.00089 0.00000 0.04891 0.04893 -2.70303 D33 -0.63403 0.00260 0.00000 0.08317 0.08306 -0.55097 D34 1.42001 -0.00031 0.00000 0.10280 0.10261 1.52262 D35 1.48825 0.00009 0.00000 0.04415 0.04395 1.53220 D36 -2.67700 0.00357 0.00000 0.07841 0.07808 -2.59892 D37 -0.62297 0.00067 0.00000 0.09804 0.09764 -0.52533 D38 -0.49397 -0.00053 0.00000 -0.06381 -0.06469 -0.55866 D39 1.75017 -0.00053 0.00000 -0.04335 -0.04415 1.70602 D40 -2.50119 -0.00047 0.00000 -0.04457 -0.04530 -2.54649 D41 0.18562 -0.00132 0.00000 -0.09147 -0.09155 0.09407 D42 -3.04233 0.00104 0.00000 0.03863 0.03865 -3.00368 D43 -1.99933 0.00042 0.00000 -0.13598 -0.13676 -2.13608 D44 1.05591 0.00278 0.00000 -0.00589 -0.00656 1.04935 D45 2.28001 -0.00047 0.00000 -0.16045 -0.16037 2.11964 D46 -0.94794 0.00189 0.00000 -0.03035 -0.03017 -0.97811 D47 -1.37721 -0.00138 0.00000 -0.03966 -0.03819 -1.41540 D48 0.80352 -0.00081 0.00000 -0.03043 -0.02814 0.77538 D49 2.84051 -0.00005 0.00000 -0.02706 -0.02644 2.81407 D50 0.02322 0.00298 0.00000 0.09302 0.09346 0.11669 D51 3.10780 0.00233 0.00000 0.07823 0.07859 -3.09679 D52 -3.02875 0.00059 0.00000 -0.04168 -0.04182 -3.07056 D53 0.05583 -0.00007 0.00000 -0.05648 -0.05669 -0.00086 D54 -0.11287 -0.00135 0.00000 0.00724 0.00709 -0.10578 D55 1.21931 -0.00190 0.00000 -0.15644 -0.15273 1.06659 D56 -0.00733 -0.00022 0.00000 -0.04053 -0.04045 -0.04778 D57 2.80092 0.00177 0.00000 0.10054 0.09499 2.89590 D58 3.06571 0.00041 0.00000 -0.05096 -0.04892 3.01679 D59 -0.40923 0.00240 0.00000 0.09012 0.08652 -0.32271 D60 0.04927 -0.00013 0.00000 0.04328 0.04261 0.09188 D61 -3.04108 -0.00054 0.00000 0.05148 0.04941 -2.99167 D62 1.98240 0.00068 0.00000 -0.01611 -0.01432 1.96808 D63 -0.03321 0.00037 0.00000 0.01986 0.02044 -0.01276 D64 -2.35906 -0.00041 0.00000 -0.07375 -0.07290 -2.43195 D65 -0.81935 -0.00017 0.00000 -0.13590 -0.13784 -0.95719 D66 -2.83496 -0.00048 0.00000 -0.09993 -0.10308 -2.93803 D67 1.12238 -0.00126 0.00000 -0.19354 -0.19642 0.92596 D68 -2.94080 0.00305 0.00000 0.07754 0.07830 -2.86250 D69 -0.18277 0.00456 0.00000 0.21974 0.22206 0.03930 D70 -2.04087 -0.00225 0.00000 0.03832 0.03815 -2.00272 D71 1.08259 -0.00116 0.00000 0.05439 0.05472 1.13731 D72 0.06532 -0.00049 0.00000 0.00679 0.00588 0.07120 D73 -3.09442 0.00060 0.00000 0.02286 0.02246 -3.07196 D74 2.45842 -0.00100 0.00000 0.08192 0.08186 2.54028 D75 -0.70131 0.00009 0.00000 0.09799 0.09843 -0.60288 D76 0.48811 0.00116 0.00000 0.00779 0.00757 0.49568 D77 -1.63195 0.00118 0.00000 0.06210 0.06315 -1.56880 D78 2.41067 -0.00088 0.00000 -0.04317 -0.04250 2.36817 D79 -0.07085 0.00048 0.00000 -0.03030 -0.02967 -0.10052 D80 3.08593 -0.00043 0.00000 -0.04403 -0.04357 3.04236 Item Value Threshold Converged? Maximum Force 0.015187 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.252033 0.001800 NO RMS Displacement 0.056607 0.001200 NO Predicted change in Energy=-9.049898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549509 2.164771 0.630543 2 6 0 0.655255 2.826053 0.501047 3 6 0 1.718615 2.554285 1.510868 4 6 0 1.850817 1.100742 1.951419 5 6 0 0.540193 0.351995 1.816616 6 6 0 -0.583450 0.891497 1.256600 7 1 0 2.723574 2.945411 1.182851 8 1 0 0.651371 3.879064 0.146332 9 1 0 -1.456251 2.539197 0.127192 10 1 0 2.642294 0.498588 1.414899 11 1 0 2.131100 1.139305 3.037321 12 1 0 0.518112 -0.666525 2.241206 13 1 0 -1.524190 0.319880 1.219960 14 1 0 1.385704 3.140883 2.415146 15 6 0 0.250599 0.289748 -2.166302 16 6 0 1.228086 0.683781 -1.142920 17 6 0 1.332708 2.060811 -1.126759 18 6 0 0.398176 2.558400 -2.193433 19 8 0 -0.293140 1.479240 -2.738780 20 1 0 1.606755 -0.032812 -0.417002 21 1 0 2.294999 2.588909 -1.015438 22 8 0 0.151570 3.669444 -2.637860 23 8 0 -0.142626 -0.750328 -2.668932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380406 0.000000 3 C 2.463956 1.491419 0.000000 4 C 2.939122 2.551401 1.524582 0.000000 5 C 2.424949 2.804447 2.516395 1.515431 0.000000 6 C 1.419270 2.418214 2.851144 2.540121 1.366475 7 H 3.409914 2.181065 1.127172 2.180643 3.448857 8 H 2.148342 1.111158 2.180828 3.523647 3.904155 9 H 1.102605 2.163449 3.463316 4.041492 3.409369 10 H 3.684968 3.193829 2.255722 1.129990 2.145157 11 H 3.745642 3.384660 2.121879 1.122154 2.154290 12 H 3.427869 3.904492 3.514003 2.232333 1.103697 13 H 2.168187 3.398193 3.948794 3.540544 2.149117 14 H 2.807606 2.072787 1.128116 2.143256 2.975066 15 C 3.460958 3.702883 4.561225 4.491551 3.993917 16 C 2.915193 2.760452 3.283595 3.183800 3.056490 17 C 2.577142 1.922054 2.710998 3.265784 3.494508 18 C 3.004645 2.719918 3.932610 4.627605 4.579179 19 O 3.447900 3.634535 4.823110 5.170859 4.766210 20 H 3.252106 3.149805 3.228353 2.637029 2.504931 21 H 3.313665 2.246047 2.591455 3.348757 4.012936 22 O 3.665790 3.289034 4.572871 5.526948 5.567661 23 O 4.421527 4.845192 5.644060 5.361709 4.669208 6 7 8 9 10 6 C 0.000000 7 H 3.893637 0.000000 8 H 3.418046 2.498020 0.000000 9 H 2.179968 4.330168 2.497534 0.000000 10 H 3.253439 2.459145 4.123185 4.756085 0.000000 11 H 3.255943 2.655580 4.248964 4.826763 1.817716 12 H 2.147166 4.362368 5.006859 4.317849 2.559770 13 H 1.101399 4.993825 4.307381 2.474697 4.174869 14 H 3.206171 1.829386 2.496332 3.697765 3.092124 15 C 3.574073 4.938115 4.288600 3.637784 4.311476 16 C 3.013720 3.572207 3.493510 3.501631 2.928603 17 C 3.274043 2.837485 2.321858 3.095083 3.258155 18 C 3.955361 4.117833 2.698659 2.970617 4.722176 19 O 4.048800 5.160370 3.869772 3.269577 5.179913 20 H 2.907282 3.560425 4.066064 4.036506 2.170389 21 H 4.040895 2.267872 2.390758 3.921728 3.224374 22 O 4.839842 4.662323 2.836453 3.392353 5.716895 23 O 4.277817 6.058864 5.476077 4.512748 5.098358 11 12 13 14 15 11 H 0.000000 12 H 2.548833 0.000000 13 H 4.163581 2.487356 0.000000 14 H 2.224642 3.908877 4.225400 0.000000 15 C 5.597833 4.517981 3.823291 5.514263 0.000000 16 C 4.300855 3.712102 3.645634 4.326895 1.469032 17 C 4.338913 4.409661 4.086538 3.703302 2.321266 18 C 5.690136 5.484574 4.511952 4.749052 2.273609 19 O 6.273424 5.482946 4.304790 5.669438 1.427682 20 H 3.685260 2.941565 3.550612 4.259373 2.236796 21 H 4.307328 4.935677 4.973097 3.591712 3.284844 22 O 6.521336 6.537604 5.376851 5.228320 3.413872 23 O 6.426654 4.955104 4.263513 6.582185 1.220255 16 17 18 19 20 16 C 0.000000 17 C 1.381094 0.000000 18 C 2.303590 1.502910 0.000000 19 O 2.343855 2.362250 1.392806 0.000000 20 H 1.088050 2.227580 3.366118 3.359547 0.000000 21 H 2.187251 1.103305 2.233056 3.301475 2.775829 22 O 3.508264 2.503241 1.221781 2.237174 4.555927 23 O 2.502845 3.529507 3.386185 2.235734 2.940469 21 22 23 21 H 0.000000 22 O 2.897257 0.000000 23 O 4.452703 4.429662 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880811 0.414874 1.381154 2 6 0 1.029344 1.246719 0.289600 3 6 0 2.245354 1.083685 -0.558381 4 6 0 2.684887 -0.354700 -0.807797 5 6 0 2.254066 -1.276037 0.315618 6 6 0 1.466959 -0.877517 1.359120 7 1 0 2.152577 1.628982 -1.540501 8 1 0 0.696538 2.303506 0.373938 9 1 0 0.194670 0.678579 2.202986 10 1 0 2.328446 -0.812388 -1.777513 11 1 0 3.806290 -0.326273 -0.837428 12 1 0 2.649740 -2.305633 0.276608 13 1 0 1.215899 -1.575383 2.173387 14 1 0 3.061498 1.574661 0.046182 15 6 0 -1.694943 -1.196506 -0.276307 16 6 0 -0.475833 -0.714164 -0.939007 17 6 0 -0.418689 0.661487 -0.830665 18 6 0 -1.658697 1.068795 -0.085535 19 8 0 -2.357518 -0.071934 0.302145 20 1 0 0.306207 -1.401800 -1.254320 21 1 0 -0.090618 1.315985 -1.656065 22 8 0 -2.131821 2.152391 0.222235 23 8 0 -2.285760 -2.257964 -0.161138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3019466 0.7048442 0.5604375 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 458.4441701993 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007307 0.003972 0.003124 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.332183305219E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.001728157 0.007374977 -0.004792218 2 6 -0.013069654 0.016606494 0.022108309 3 6 0.008680409 -0.006729409 0.001660268 4 6 -0.026997251 -0.008662992 -0.002863919 5 6 0.003761427 0.014727055 -0.001418804 6 6 0.014130719 -0.014620473 0.011143693 7 1 -0.005074640 -0.001563593 0.000435673 8 1 -0.000517819 -0.000389672 -0.003076616 9 1 0.000011633 0.000050532 0.000941993 10 1 -0.003010179 0.008838144 0.000478748 11 1 0.001761128 -0.005404414 0.001481827 12 1 0.001706766 0.002160440 -0.001480794 13 1 -0.000285033 -0.000184838 0.001199595 14 1 0.004725020 0.002467135 0.001559631 15 6 -0.003659466 0.000875634 -0.002005189 16 6 -0.002898785 -0.013717589 0.005093857 17 6 0.021844979 -0.007488194 -0.025967547 18 6 -0.005833432 0.006900882 -0.004374063 19 8 0.000695885 -0.002816778 -0.004340186 20 1 0.007257767 -0.001281563 -0.005594849 21 1 -0.000746437 0.002496472 0.006080772 22 8 -0.000303141 -0.001162754 0.000762207 23 8 -0.000451737 0.001524501 0.002967612 ------------------------------------------------------------------- Cartesian Forces: Max 0.026997251 RMS 0.008204088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028365435 RMS 0.004058443 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 --- -0.07174 -0.00770 -0.00540 0.00192 0.00624 Eigenvalues --- 0.00648 0.00730 0.01190 0.01246 0.01383 Eigenvalues --- 0.01490 0.01755 0.01971 0.02211 0.02417 Eigenvalues --- 0.02570 0.02985 0.03082 0.03258 0.03449 Eigenvalues --- 0.03823 0.04111 0.04257 0.04551 0.04697 Eigenvalues --- 0.05390 0.05810 0.07061 0.07867 0.08620 Eigenvalues --- 0.09292 0.10439 0.10817 0.11255 0.11844 Eigenvalues --- 0.13768 0.14461 0.15123 0.16125 0.17343 Eigenvalues --- 0.18014 0.22097 0.23205 0.24895 0.25390 Eigenvalues --- 0.26820 0.29964 0.32714 0.35258 0.35720 Eigenvalues --- 0.36121 0.36410 0.36707 0.43685 0.48381 Eigenvalues --- 0.53142 0.54684 0.63839 0.66399 0.73611 Eigenvalues --- 0.88752 1.17619 1.18661 Eigenvectors required to have negative eigenvalues: R6 D75 D74 D64 A38 1 -0.54355 -0.24783 -0.24405 0.20025 0.19904 R17 D67 A47 R10 D77 1 -0.18886 0.18220 -0.18033 0.16775 -0.15540 RFO step: Lambda0=8.816461063D-03 Lambda=-1.58918292D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.07764958 RMS(Int)= 0.00241680 Iteration 2 RMS(Cart)= 0.00320471 RMS(Int)= 0.00095582 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00095581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60859 0.00084 0.00000 0.01272 0.01291 2.62150 R2 2.68203 0.01073 0.00000 -0.00703 -0.00669 2.67534 R3 2.08362 -0.00042 0.00000 -0.00135 -0.00135 2.08227 R4 2.81837 0.00297 0.00000 -0.02800 -0.02882 2.78955 R5 2.09978 0.00061 0.00000 -0.00335 -0.00335 2.09644 R6 3.63216 0.02837 0.00000 0.02692 0.02672 3.65887 R7 2.88104 -0.00277 0.00000 -0.00775 -0.00736 2.87369 R8 2.13005 -0.00429 0.00000 -0.07664 -0.07730 2.05274 R9 2.13183 0.00114 0.00000 -0.00152 -0.00152 2.13031 R10 2.86375 -0.02072 0.00000 0.01378 0.01354 2.87729 R11 2.13537 -0.00157 0.00000 -0.00385 -0.00302 2.13235 R12 2.12056 0.00169 0.00000 -0.00129 -0.00129 2.11928 R13 2.58226 -0.01463 0.00000 0.00905 0.00918 2.59144 R14 2.08568 -0.00260 0.00000 0.00202 0.00202 2.08770 R15 2.08134 0.00030 0.00000 -0.00026 -0.00026 2.08108 R16 4.28566 0.00158 0.00000 0.10289 0.10273 4.38839 R17 4.10144 0.00096 0.00000 -0.16987 -0.16908 3.93236 R18 2.77607 0.00239 0.00000 -0.03064 -0.03054 2.74553 R19 2.69793 0.00088 0.00000 -0.00580 -0.00553 2.69240 R20 2.30595 -0.00238 0.00000 0.00079 0.00079 2.30674 R21 2.60989 0.00909 0.00000 0.07865 0.07750 2.68739 R22 2.05612 -0.00237 0.00000 -0.00611 -0.00633 2.04979 R23 2.84009 0.00879 0.00000 0.05371 0.05350 2.89359 R24 2.08494 0.00096 0.00000 -0.04511 -0.04460 2.04035 R25 2.63202 0.00324 0.00000 -0.00112 -0.00106 2.63096 R26 2.30883 -0.00127 0.00000 -0.00353 -0.00353 2.30530 A1 2.08521 -0.00397 0.00000 -0.00833 -0.00872 2.07648 A2 2.10857 0.00233 0.00000 -0.00195 -0.00170 2.10687 A3 2.07871 0.00162 0.00000 0.01192 0.01201 2.09072 A4 2.06174 -0.00375 0.00000 0.00735 0.00699 2.06873 A5 2.07245 0.00089 0.00000 -0.01465 -0.01451 2.05794 A6 1.76842 0.00619 0.00000 -0.01324 -0.01283 1.75559 A7 1.97287 0.00296 0.00000 0.01468 0.01478 1.98764 A8 1.82304 -0.00428 0.00000 -0.01900 -0.01956 1.80348 A9 1.67918 -0.00214 0.00000 0.02060 0.02087 1.70005 A10 2.01663 -0.00175 0.00000 -0.00108 -0.00203 2.01460 A11 1.95564 -0.00072 0.00000 -0.01426 -0.01468 1.94095 A12 1.81068 0.00184 0.00000 0.01174 0.01167 1.82234 A13 1.91517 0.00233 0.00000 -0.00938 -0.00904 1.90614 A14 1.86472 0.00027 0.00000 0.02584 0.02635 1.89107 A15 1.89225 -0.00210 0.00000 -0.00998 -0.00991 1.88233 A16 1.95019 0.00440 0.00000 0.00704 0.00625 1.95644 A17 2.01705 -0.00604 0.00000 -0.02845 -0.02890 1.98815 A18 1.84266 0.00253 0.00000 0.01468 0.01508 1.85773 A19 1.87575 0.00320 0.00000 0.01450 0.01487 1.89062 A20 1.89555 -0.00306 0.00000 -0.00651 -0.00636 1.88919 A21 1.87845 -0.00134 0.00000 -0.00122 -0.00078 1.87768 A22 2.15621 0.00323 0.00000 -0.00125 -0.00345 2.15276 A23 2.02532 -0.00318 0.00000 -0.00353 -0.00446 2.02086 A24 2.10082 -0.00003 0.00000 0.00106 0.00007 2.10089 A25 2.11217 0.00115 0.00000 -0.00971 -0.01015 2.10202 A26 2.06162 -0.00005 0.00000 0.00864 0.00888 2.07050 A27 2.10723 -0.00117 0.00000 0.00066 0.00083 2.10806 A28 1.62988 0.00590 0.00000 0.03983 0.03856 1.66844 A29 1.76913 0.01113 0.00000 -0.00059 -0.00245 1.76668 A30 1.88524 0.00241 0.00000 0.02902 0.02878 1.91402 A31 2.38911 -0.00200 0.00000 -0.01706 -0.01695 2.37216 A32 2.00672 -0.00038 0.00000 -0.01191 -0.01177 1.99495 A33 1.90286 -0.00107 0.00000 -0.01009 -0.01034 1.89252 A34 2.11729 0.00272 0.00000 0.03776 0.03856 2.15586 A35 2.24272 -0.00175 0.00000 -0.00944 -0.01416 2.22856 A36 1.96078 0.00164 0.00000 -0.00832 -0.00969 1.95109 A37 1.82358 0.00132 0.00000 -0.01836 -0.01930 1.80428 A38 1.60220 -0.00400 0.00000 0.06935 0.07046 1.67265 A39 1.84907 -0.00166 0.00000 -0.01918 -0.01875 1.83032 A40 2.14658 0.00090 0.00000 -0.04137 -0.04177 2.10481 A41 2.04370 0.00191 0.00000 0.02975 0.02904 2.07275 A42 1.90711 -0.00066 0.00000 -0.00250 -0.00323 1.90388 A43 2.32506 0.00054 0.00000 -0.00057 -0.00023 2.32483 A44 2.05102 0.00012 0.00000 0.00306 0.00339 2.05441 A45 1.87497 0.00113 0.00000 0.00755 0.00717 1.88214 A46 2.17477 -0.00283 0.00000 0.00537 0.00098 2.17575 A47 1.91545 0.00182 0.00000 -0.10050 -0.09970 1.81575 D1 -0.49098 0.00081 0.00000 -0.05182 -0.05195 -0.54293 D2 -2.98789 -0.00040 0.00000 -0.06911 -0.06909 -3.05698 D3 1.48662 -0.00195 0.00000 -0.08054 -0.08122 1.40540 D4 2.80865 0.00079 0.00000 -0.06494 -0.06510 2.74355 D5 0.31174 -0.00042 0.00000 -0.08223 -0.08224 0.22950 D6 -1.49694 -0.00197 0.00000 -0.09366 -0.09437 -1.59131 D7 0.08121 -0.00089 0.00000 0.00610 0.00537 0.08658 D8 -2.99033 0.00025 0.00000 0.01267 0.01222 -2.97811 D9 3.06748 -0.00079 0.00000 0.01777 0.01717 3.08466 D10 -0.00405 0.00035 0.00000 0.02434 0.02402 0.01997 D11 0.69437 -0.00031 0.00000 0.01168 0.01182 0.70619 D12 2.90528 0.00081 0.00000 -0.01521 -0.01527 2.89002 D13 -1.34035 -0.00095 0.00000 -0.02703 -0.02732 -1.36767 D14 -3.05685 0.00028 0.00000 0.01777 0.01805 -3.03880 D15 -0.84593 0.00140 0.00000 -0.00912 -0.00904 -0.85497 D16 1.19162 -0.00036 0.00000 -0.02094 -0.02109 1.17053 D17 -1.25296 -0.00322 0.00000 0.03729 0.03743 -1.21553 D18 0.95796 -0.00210 0.00000 0.01040 0.01034 0.96830 D19 2.99551 -0.00386 0.00000 -0.00142 -0.00170 2.99381 D20 -0.82213 0.00229 0.00000 -0.04847 -0.04829 -0.87042 D21 1.17433 0.00185 0.00000 -0.08543 -0.08508 1.08925 D22 -3.03881 0.00284 0.00000 -0.03591 -0.03580 -3.07460 D23 1.32880 -0.00091 0.00000 -0.05389 -0.05366 1.27513 D24 -2.95793 -0.00135 0.00000 -0.09085 -0.09045 -3.04838 D25 -0.88788 -0.00036 0.00000 -0.04132 -0.04117 -0.92904 D26 -2.93406 0.00046 0.00000 -0.03599 -0.03599 -2.97005 D27 -0.93760 0.00002 0.00000 -0.07295 -0.07277 -1.01037 D28 1.13245 0.00101 0.00000 -0.02342 -0.02349 1.10896 D29 -0.47181 -0.00128 0.00000 0.06342 0.06319 -0.40862 D30 1.68026 0.00197 0.00000 0.06654 0.06571 1.74597 D31 -2.52934 -0.00144 0.00000 0.05873 0.05831 -2.47103 D32 -2.70303 -0.00091 0.00000 0.09231 0.09270 -2.61033 D33 -0.55097 0.00235 0.00000 0.09542 0.09522 -0.45575 D34 1.52262 -0.00107 0.00000 0.08762 0.08782 1.61044 D35 1.53220 0.00020 0.00000 0.09460 0.09458 1.62678 D36 -2.59892 0.00346 0.00000 0.09771 0.09710 -2.50182 D37 -0.52533 0.00004 0.00000 0.08991 0.08970 -0.43563 D38 -0.55866 -0.00175 0.00000 -0.02430 -0.02563 -0.58429 D39 1.70602 -0.00275 0.00000 -0.04495 -0.04699 1.65904 D40 -2.54649 -0.00234 0.00000 -0.02484 -0.02607 -2.57256 D41 0.09407 -0.00074 0.00000 -0.10780 -0.10783 -0.01376 D42 -3.00368 -0.00122 0.00000 -0.01015 -0.01064 -3.01432 D43 -2.13608 0.00153 0.00000 -0.08698 -0.08611 -2.22219 D44 1.04935 0.00104 0.00000 0.01067 0.01109 1.06044 D45 2.11964 0.00298 0.00000 -0.08987 -0.08976 2.02988 D46 -0.97811 0.00250 0.00000 0.00778 0.00744 -0.97067 D47 -1.41540 -0.00350 0.00000 -0.08236 -0.08185 -1.49725 D48 0.77538 0.00054 0.00000 -0.08196 -0.08274 0.69264 D49 2.81407 -0.00207 0.00000 -0.08272 -0.08288 2.73119 D50 0.11669 0.00216 0.00000 0.07560 0.07536 0.19204 D51 -3.09679 0.00104 0.00000 0.06917 0.06867 -3.02812 D52 -3.07056 0.00259 0.00000 -0.02620 -0.02622 -3.09679 D53 -0.00086 0.00147 0.00000 -0.03264 -0.03291 -0.03377 D54 -0.10578 -0.00365 0.00000 0.01591 0.01688 -0.08890 D55 1.06659 0.00031 0.00000 -0.08418 -0.08723 0.97936 D56 -0.04778 0.00101 0.00000 0.00789 0.00724 -0.04054 D57 2.89590 0.00023 0.00000 0.09356 0.09345 2.98936 D58 3.01679 0.00161 0.00000 0.00895 0.00854 3.02533 D59 -0.32271 0.00083 0.00000 0.09463 0.09475 -0.22796 D60 0.09188 -0.00125 0.00000 -0.03241 -0.03256 0.05932 D61 -2.99167 -0.00159 0.00000 -0.03247 -0.03283 -3.02450 D62 1.96808 0.00117 0.00000 -0.01763 -0.01789 1.95019 D63 -0.01276 -0.00025 0.00000 0.01923 0.01966 0.00689 D64 -2.43195 -0.00233 0.00000 0.04294 0.04189 -2.39006 D65 -0.95719 0.00135 0.00000 -0.11821 -0.11652 -1.07371 D66 -2.93803 -0.00007 0.00000 -0.08136 -0.07897 -3.01701 D67 0.92596 -0.00214 0.00000 -0.05764 -0.05674 0.86922 D68 -2.86250 0.00495 0.00000 0.07909 0.07910 -2.78340 D69 0.03930 0.00425 0.00000 0.18453 0.18487 0.22417 D70 -2.00272 -0.00243 0.00000 -0.01492 -0.01422 -2.01694 D71 1.13731 -0.00181 0.00000 -0.02635 -0.02561 1.11170 D72 0.07120 -0.00070 0.00000 -0.04162 -0.04169 0.02951 D73 -3.07196 -0.00008 0.00000 -0.05305 -0.05309 -3.12504 D74 2.54028 0.00086 0.00000 -0.09656 -0.09725 2.44303 D75 -0.60288 0.00148 0.00000 -0.10799 -0.10864 -0.71152 D76 0.49568 0.00132 0.00000 -0.00508 -0.00407 0.49160 D77 -1.56880 0.00193 0.00000 -0.03102 -0.02699 -1.59579 D78 2.36817 0.00101 0.00000 0.01755 0.02143 2.38960 D79 -0.10052 0.00125 0.00000 0.04615 0.04624 -0.05428 D80 3.04236 0.00074 0.00000 0.05555 0.05562 3.09798 Item Value Threshold Converged? Maximum Force 0.028365 0.000450 NO RMS Force 0.004058 0.000300 NO Maximum Displacement 0.385595 0.001800 NO RMS Displacement 0.078779 0.001200 NO Predicted change in Energy=-5.396950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550491 2.234816 0.630795 2 6 0 0.676152 2.874650 0.528862 3 6 0 1.720442 2.559663 1.523502 4 6 0 1.831904 1.093457 1.911202 5 6 0 0.535431 0.334964 1.661908 6 6 0 -0.597831 0.923278 1.161756 7 1 0 2.693052 2.918620 1.199233 8 1 0 0.684482 3.930275 0.187797 9 1 0 -1.454873 2.677013 0.182775 10 1 0 2.669472 0.545088 1.390585 11 1 0 2.045358 1.071561 3.011956 12 1 0 0.506530 -0.703715 2.037158 13 1 0 -1.542904 0.361638 1.097177 14 1 0 1.422780 3.147073 2.438478 15 6 0 0.272138 0.250165 -2.055240 16 6 0 1.262986 0.661843 -1.075661 17 6 0 1.357296 2.080604 -1.100363 18 6 0 0.344907 2.523319 -2.160414 19 8 0 -0.304707 1.400674 -2.666392 20 1 0 1.740986 -0.022569 -0.383080 21 1 0 2.320081 2.568066 -1.065892 22 8 0 0.020272 3.613403 -2.601453 23 8 0 -0.122702 -0.811547 -2.510115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387239 0.000000 3 C 2.461623 1.476166 0.000000 4 C 2.935634 2.533629 1.520689 0.000000 5 C 2.419061 2.784529 2.524419 1.522596 0.000000 6 C 1.415730 2.414838 2.860595 2.548380 1.371331 7 H 3.363225 2.125845 1.086264 2.140022 3.397745 8 H 2.143825 1.109386 2.176211 3.512013 3.888634 9 H 1.101892 2.167972 3.448759 4.037079 3.410914 10 H 3.714920 3.184769 2.230884 1.128393 2.161457 11 H 3.709653 3.360300 2.129675 1.121473 2.155246 12 H 3.424925 3.886956 3.519526 2.236584 1.104763 13 H 2.170528 3.400357 3.957587 3.547890 2.153859 14 H 2.827318 2.068405 1.127312 2.159338 3.049328 15 C 3.439526 3.705230 4.498751 4.344729 3.727426 16 C 2.945324 2.795601 3.250636 3.071043 2.851398 17 C 2.580763 1.936192 2.691847 3.204564 3.369400 18 C 2.945474 2.732281 3.932512 4.564397 4.408553 19 O 3.409933 3.652990 4.795800 5.061013 4.536050 20 H 3.372624 3.218600 3.209891 2.552941 2.400659 21 H 3.351117 2.310787 2.657931 3.357957 3.951280 22 O 3.560013 3.282499 4.584342 5.476878 5.402758 23 O 4.396436 4.843718 5.570664 5.195918 4.376460 6 7 8 9 10 6 C 0.000000 7 H 3.848727 0.000000 8 H 3.411004 2.465928 0.000000 9 H 2.183692 4.277481 2.479421 0.000000 10 H 3.297069 2.381350 4.104433 4.797305 0.000000 11 H 3.229811 2.667789 4.242653 4.778427 1.815361 12 H 2.152452 4.313271 4.992561 4.326102 2.579900 13 H 1.101260 4.948928 4.303881 2.490952 4.226565 14 H 3.264682 1.789276 2.494805 3.686467 3.069633 15 C 3.399852 4.855211 4.329486 3.725704 4.208075 16 C 2.921819 3.509028 3.551568 3.609893 2.841515 17 C 3.206105 2.788307 2.352300 3.148085 3.206936 18 C 3.806008 4.117921 2.758429 2.958608 4.682584 19 O 3.868921 5.121892 3.940022 3.327112 5.102630 20 H 2.958244 3.472857 4.131231 4.221545 2.080915 21 H 4.022680 2.322237 2.470330 3.977602 3.201374 22 O 4.666965 4.698052 2.884701 3.287065 5.689393 23 O 4.088766 5.966731 5.514993 4.603953 4.985194 11 12 13 14 15 11 H 0.000000 12 H 2.543586 0.000000 13 H 4.128679 2.493736 0.000000 14 H 2.241479 3.978585 4.284042 0.000000 15 C 5.430974 4.208628 3.639305 5.468962 0.000000 16 C 4.181936 3.482329 3.561512 4.307095 1.452870 17 C 4.289845 4.280219 4.024324 3.696625 2.332351 18 C 5.634940 5.297120 4.341496 4.764523 2.276749 19 O 6.154247 5.216315 4.095996 5.665140 1.424755 20 H 3.579948 2.800962 3.622527 4.255475 2.242324 21 H 4.352453 4.860292 4.946701 3.663469 3.247391 22 O 6.486316 6.355365 5.166949 5.252179 3.416600 23 O 6.224135 4.591868 4.050419 6.522864 1.220673 16 17 18 19 20 16 C 0.000000 17 C 1.422106 0.000000 18 C 2.341933 1.531220 0.000000 19 O 2.352436 2.382647 1.392245 0.000000 20 H 1.084700 2.255006 3.404335 3.379940 0.000000 21 H 2.179732 1.079705 2.258605 3.288453 2.740981 22 O 3.547405 2.527920 1.219913 2.237410 4.593727 23 O 2.479651 3.541515 3.385599 2.225189 2.936000 21 22 23 21 H 0.000000 22 O 2.956315 0.000000 23 O 4.413021 4.428202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852083 0.533098 1.376702 2 6 0 1.076854 1.290985 0.236738 3 6 0 2.282785 1.013306 -0.568054 4 6 0 2.628591 -0.457521 -0.740051 5 6 0 2.041816 -1.317546 0.370964 6 6 0 1.304082 -0.808158 1.408663 7 1 0 2.219303 1.482314 -1.545793 8 1 0 0.789431 2.362232 0.260310 9 1 0 0.214911 0.915595 2.190258 10 1 0 2.306632 -0.890200 -1.731213 11 1 0 3.746479 -0.529144 -0.686217 12 1 0 2.358020 -2.376072 0.377205 13 1 0 0.989538 -1.451205 2.245518 14 1 0 3.119900 1.510627 0.000050 15 6 0 -1.627974 -1.190226 -0.269449 16 6 0 -0.421371 -0.750042 -0.948550 17 6 0 -0.367132 0.669974 -0.893787 18 6 0 -1.623716 1.081721 -0.121713 19 8 0 -2.315929 -0.062741 0.264802 20 1 0 0.339572 -1.428962 -1.318154 21 1 0 -0.080340 1.242910 -1.762843 22 8 0 -2.087754 2.162149 0.203141 23 8 0 -2.206260 -2.253364 -0.110180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2854426 0.7400155 0.5815152 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 460.6572781823 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.017946 0.007969 0.007589 Ang= 2.41 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) = -0.319035147435E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.000912030 0.005702010 -0.003168823 2 6 -0.020526446 0.013457175 0.004183219 3 6 -0.003949817 -0.013177952 0.013170212 4 6 -0.029767185 -0.013454343 -0.004512308 5 6 0.005084517 0.018493748 0.005098372 6 6 0.014896405 -0.012718353 0.009415351 7 1 0.021630802 0.008483853 -0.007187942 8 1 0.000299164 0.000756423 -0.002838132 9 1 0.000029726 -0.000780943 -0.000012940 10 1 -0.003107338 0.006085785 0.001335921 11 1 0.001158223 -0.004842721 0.001553818 12 1 0.002393951 0.002136325 -0.004029447 13 1 -0.000043815 -0.000311351 0.000705240 14 1 0.002806573 0.000890545 0.003590593 15 6 -0.006723371 -0.003726719 -0.004745980 16 6 0.003650944 0.031542754 0.007689479 17 6 -0.011409346 -0.043281286 -0.031578489 18 6 0.008790325 -0.004325630 0.010560695 19 8 0.002352254 0.001328212 -0.000557363 20 1 0.005767709 -0.002315107 -0.006653544 21 1 0.009474270 0.012126354 0.007173750 22 8 0.000321144 0.000652442 0.000146263 23 8 -0.002216660 -0.002721223 0.000662052 ------------------------------------------------------------------- Cartesian Forces: Max 0.043281286 RMS 0.011069059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024163916 RMS 0.004916413 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 --- -0.06376 -0.01246 -0.00551 0.00200 0.00627 Eigenvalues --- 0.00692 0.00752 0.01193 0.01248 0.01399 Eigenvalues --- 0.01524 0.01751 0.01973 0.02210 0.02441 Eigenvalues --- 0.02648 0.02988 0.03123 0.03285 0.03562 Eigenvalues --- 0.03853 0.04196 0.04438 0.04538 0.04772 Eigenvalues --- 0.05481 0.05842 0.07355 0.08096 0.08690 Eigenvalues --- 0.09313 0.10527 0.10921 0.11262 0.12314 Eigenvalues --- 0.14178 0.14620 0.15359 0.16372 0.17597 Eigenvalues --- 0.19710 0.22588 0.23576 0.25051 0.25999 Eigenvalues --- 0.26914 0.30203 0.32644 0.35260 0.35814 Eigenvalues --- 0.36144 0.36435 0.36741 0.43748 0.48399 Eigenvalues --- 0.53416 0.54736 0.64055 0.66742 0.73642 Eigenvalues --- 0.88980 1.17628 1.18676 Eigenvectors required to have negative eigenvalues: R6 D74 D75 D67 D64 1 -0.57974 -0.23217 -0.22948 0.21598 0.19458 A38 D11 D1 A47 R10 1 0.18588 0.14866 -0.14836 -0.14647 0.14344 RFO step: Lambda0=8.198893553D-03 Lambda=-2.28088736D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.06224512 RMS(Int)= 0.00196575 Iteration 2 RMS(Cart)= 0.00220418 RMS(Int)= 0.00068649 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00068648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 -0.00086 0.00000 0.02825 0.02813 2.64963 R2 2.67534 0.00765 0.00000 -0.00277 -0.00306 2.67228 R3 2.08227 -0.00033 0.00000 -0.00267 -0.00267 2.07961 R4 2.78955 0.01419 0.00000 0.04179 0.04100 2.83055 R5 2.09644 0.00159 0.00000 0.00069 0.00069 2.09713 R6 3.65887 0.01832 0.00000 -0.08705 -0.08752 3.57136 R7 2.87369 -0.00112 0.00000 -0.00508 -0.00488 2.86881 R8 2.05274 0.02323 0.00000 0.11957 0.11968 2.17242 R9 2.13031 0.00264 0.00000 -0.00441 -0.00441 2.12590 R10 2.87729 -0.02416 0.00000 -0.03108 -0.03106 2.84623 R11 2.13235 -0.00201 0.00000 0.00839 0.00803 2.14039 R12 2.11928 0.00184 0.00000 -0.00278 -0.00278 2.11650 R13 2.59144 -0.01460 0.00000 0.00530 0.00511 2.59655 R14 2.08770 -0.00344 0.00000 -0.00183 -0.00183 2.08587 R15 2.08108 0.00016 0.00000 0.00057 0.00057 2.08165 R16 4.38839 0.00212 0.00000 0.04849 0.04890 4.43729 R17 3.93236 -0.00010 0.00000 -0.13755 -0.13686 3.79550 R18 2.74553 0.00788 0.00000 0.04346 0.04360 2.78912 R19 2.69240 -0.00307 0.00000 -0.00739 -0.00731 2.68508 R20 2.30674 0.00284 0.00000 0.00033 0.00033 2.30707 R21 2.68739 -0.02148 0.00000 -0.04091 -0.04099 2.64641 R22 2.04979 -0.00090 0.00000 -0.01508 -0.01452 2.03526 R23 2.89359 -0.01172 0.00000 -0.08616 -0.08629 2.80730 R24 2.04035 0.01589 0.00000 0.05112 0.05113 2.09148 R25 2.63096 -0.00108 0.00000 0.00824 0.00814 2.63910 R26 2.30530 0.00044 0.00000 0.00426 0.00426 2.30956 A1 2.07648 -0.00480 0.00000 -0.01333 -0.01449 2.06199 A2 2.10687 0.00295 0.00000 0.00283 0.00343 2.11030 A3 2.09072 0.00177 0.00000 0.01052 0.01110 2.10182 A4 2.06873 -0.00336 0.00000 -0.01995 -0.02022 2.04851 A5 2.05794 0.00171 0.00000 0.00205 0.00146 2.05940 A6 1.75559 0.00418 0.00000 0.01446 0.01564 1.77123 A7 1.98764 0.00187 0.00000 -0.00237 -0.00198 1.98567 A8 1.80348 -0.00308 0.00000 -0.00204 -0.00354 1.79994 A9 1.70005 -0.00145 0.00000 0.02231 0.02225 1.72230 A10 2.01460 -0.00462 0.00000 -0.02462 -0.02620 1.98840 A11 1.94095 -0.00065 0.00000 -0.01882 -0.01887 1.92208 A12 1.82234 0.00287 0.00000 0.02304 0.02390 1.84625 A13 1.90614 0.00403 0.00000 0.01823 0.01870 1.92484 A14 1.89107 -0.00017 0.00000 0.01205 0.01256 1.90363 A15 1.88233 -0.00146 0.00000 -0.00846 -0.00874 1.87359 A16 1.95644 0.00426 0.00000 0.01806 0.01727 1.97371 A17 1.98815 -0.00707 0.00000 -0.06474 -0.06455 1.92360 A18 1.85773 0.00320 0.00000 0.06906 0.06919 1.92692 A19 1.89062 0.00332 0.00000 0.02932 0.02941 1.92003 A20 1.88919 -0.00319 0.00000 -0.02049 -0.02169 1.86751 A21 1.87768 -0.00070 0.00000 -0.03222 -0.03058 1.84710 A22 2.15276 0.00543 0.00000 0.00137 -0.00008 2.15268 A23 2.02086 -0.00424 0.00000 -0.00706 -0.00693 2.01393 A24 2.10089 -0.00094 0.00000 -0.00110 -0.00113 2.09976 A25 2.10202 0.00236 0.00000 -0.00631 -0.00767 2.09435 A26 2.07050 -0.00082 0.00000 0.00779 0.00839 2.07889 A27 2.10806 -0.00166 0.00000 -0.00296 -0.00241 2.10565 A28 1.66844 0.00017 0.00000 -0.02312 -0.02273 1.64571 A29 1.76668 0.00679 0.00000 -0.00523 -0.00777 1.75891 A30 1.91402 -0.00551 0.00000 -0.02965 -0.02954 1.88447 A31 2.37216 0.00237 0.00000 0.00914 0.00910 2.38126 A32 1.99495 0.00316 0.00000 0.02056 0.02052 2.01547 A33 1.89252 0.00374 0.00000 0.00399 0.00344 1.89596 A34 2.15586 -0.00551 0.00000 -0.01650 -0.01721 2.13864 A35 2.22856 0.00176 0.00000 0.02188 0.01961 2.24817 A36 1.95109 0.00262 0.00000 0.01652 0.01684 1.96794 A37 1.80428 -0.00138 0.00000 -0.01659 -0.01645 1.78783 A38 1.67265 -0.00348 0.00000 0.04885 0.04920 1.72185 A39 1.83032 0.00147 0.00000 0.01421 0.01431 1.84463 A40 2.10481 0.00096 0.00000 -0.04659 -0.04751 2.05730 A41 2.07275 -0.00071 0.00000 -0.00740 -0.00783 2.06491 A42 1.90388 0.00384 0.00000 0.01718 0.01690 1.92077 A43 2.32483 -0.00260 0.00000 -0.00010 0.00003 2.32486 A44 2.05441 -0.00124 0.00000 -0.01719 -0.01706 2.03735 A45 1.88214 -0.00351 0.00000 -0.00351 -0.00366 1.87848 A46 2.17575 -0.00053 0.00000 -0.04204 -0.04290 2.13285 A47 1.81575 0.00536 0.00000 -0.03619 -0.03634 1.77941 D1 -0.54293 0.00105 0.00000 -0.08438 -0.08357 -0.62650 D2 -3.05698 0.00002 0.00000 -0.05007 -0.04989 -3.10687 D3 1.40540 -0.00133 0.00000 -0.08563 -0.08620 1.31920 D4 2.74355 0.00150 0.00000 -0.08540 -0.08476 2.65879 D5 0.22950 0.00047 0.00000 -0.05109 -0.05108 0.17842 D6 -1.59131 -0.00088 0.00000 -0.08665 -0.08739 -1.67870 D7 0.08658 -0.00053 0.00000 0.01495 0.01477 0.10135 D8 -2.97811 0.00137 0.00000 0.03690 0.03661 -2.94150 D9 3.08466 -0.00087 0.00000 0.01534 0.01531 3.09997 D10 0.01997 0.00103 0.00000 0.03728 0.03716 0.05713 D11 0.70619 -0.00074 0.00000 0.05477 0.05433 0.76052 D12 2.89002 0.00050 0.00000 0.04378 0.04363 2.93365 D13 -1.36767 0.00007 0.00000 0.03775 0.03742 -1.33025 D14 -3.03880 0.00030 0.00000 0.02365 0.02358 -3.01522 D15 -0.85497 0.00154 0.00000 0.01266 0.01288 -0.84209 D16 1.17053 0.00111 0.00000 0.00662 0.00667 1.17720 D17 -1.21553 -0.00229 0.00000 0.04742 0.04665 -1.16888 D18 0.96830 -0.00105 0.00000 0.03644 0.03595 1.00425 D19 2.99381 -0.00148 0.00000 0.03040 0.02974 3.02354 D20 -0.87042 0.00261 0.00000 -0.03302 -0.03285 -0.90327 D21 1.08925 0.00469 0.00000 -0.01842 -0.01807 1.07117 D22 -3.07460 0.00238 0.00000 -0.01401 -0.01413 -3.08873 D23 1.27513 -0.00054 0.00000 -0.04979 -0.05005 1.22508 D24 -3.04838 0.00154 0.00000 -0.03519 -0.03528 -3.08366 D25 -0.92904 -0.00077 0.00000 -0.03077 -0.03133 -0.96037 D26 -2.97005 0.00015 0.00000 -0.04546 -0.04568 -3.01572 D27 -1.01037 0.00223 0.00000 -0.03086 -0.03090 -1.04128 D28 1.10896 -0.00008 0.00000 -0.02644 -0.02696 1.08200 D29 -0.40862 -0.00036 0.00000 0.02880 0.02875 -0.37987 D30 1.74597 0.00199 0.00000 0.03217 0.03130 1.77727 D31 -2.47103 -0.00082 0.00000 0.00095 -0.00053 -2.47156 D32 -2.61033 0.00073 0.00000 0.05807 0.05880 -2.55152 D33 -0.45575 0.00307 0.00000 0.06144 0.06136 -0.39438 D34 1.61044 0.00026 0.00000 0.03022 0.02953 1.63997 D35 1.62678 0.00034 0.00000 0.05133 0.05142 1.67820 D36 -2.50182 0.00268 0.00000 0.05470 0.05398 -2.44784 D37 -0.43563 -0.00013 0.00000 0.02348 0.02214 -0.41349 D38 -0.58429 0.00048 0.00000 -0.01896 -0.01916 -0.60345 D39 1.65904 -0.00295 0.00000 -0.05134 -0.05322 1.60582 D40 -2.57256 -0.00177 0.00000 -0.03179 -0.03290 -2.60546 D41 -0.01376 -0.00066 0.00000 -0.09875 -0.09889 -0.11265 D42 -3.01432 -0.00258 0.00000 -0.04374 -0.04401 -3.05833 D43 -2.22219 0.00296 0.00000 -0.04990 -0.04956 -2.27175 D44 1.06044 0.00105 0.00000 0.00511 0.00532 1.06575 D45 2.02988 0.00373 0.00000 -0.01656 -0.01711 2.01278 D46 -0.97067 0.00181 0.00000 0.03845 0.03777 -0.93290 D47 -1.49725 -0.00067 0.00000 -0.09476 -0.09326 -1.59051 D48 0.69264 0.00239 0.00000 -0.09498 -0.09514 0.59750 D49 2.73119 0.00000 0.00000 -0.12087 -0.12207 2.60912 D50 0.19204 0.00271 0.00000 0.08553 0.08508 0.27712 D51 -3.02812 0.00081 0.00000 0.06358 0.06337 -2.96476 D52 -3.09679 0.00449 0.00000 0.02766 0.02717 -3.06961 D53 -0.03377 0.00259 0.00000 0.00570 0.00546 -0.02830 D54 -0.08890 -0.00356 0.00000 0.03465 0.03446 -0.05444 D55 0.97936 -0.00009 0.00000 -0.01189 -0.01295 0.96641 D56 -0.04054 0.00068 0.00000 0.01156 0.01177 -0.02878 D57 2.98936 0.00078 0.00000 0.09674 0.09521 3.08457 D58 3.02533 0.00108 0.00000 0.01278 0.01366 3.03899 D59 -0.22796 0.00118 0.00000 0.09797 0.09710 -0.13085 D60 0.05932 -0.00098 0.00000 -0.03284 -0.03233 0.02698 D61 -3.02450 -0.00134 0.00000 -0.03379 -0.03377 -3.05827 D62 1.95019 -0.00006 0.00000 0.00718 0.00770 1.95789 D63 0.00689 -0.00040 0.00000 0.01162 0.01155 0.01845 D64 -2.39006 -0.00200 0.00000 0.05478 0.05412 -2.33595 D65 -1.07371 0.00044 0.00000 -0.07933 -0.07943 -1.15314 D66 -3.01701 0.00010 0.00000 -0.07489 -0.07558 -3.09258 D67 0.86922 -0.00150 0.00000 -0.03173 -0.03301 0.83621 D68 -2.78340 0.00413 0.00000 0.00440 0.00453 -2.77887 D69 0.22417 0.00423 0.00000 0.10470 0.10420 0.32837 D70 -2.01694 -0.00285 0.00000 -0.04837 -0.04888 -2.06581 D71 1.11170 -0.00265 0.00000 -0.05888 -0.05891 1.05278 D72 0.02951 0.00007 0.00000 -0.03126 -0.03144 -0.00194 D73 -3.12504 0.00027 0.00000 -0.04177 -0.04148 3.11666 D74 2.44303 0.00248 0.00000 -0.09394 -0.09467 2.34836 D75 -0.71152 0.00268 0.00000 -0.10445 -0.10471 -0.81623 D76 0.49160 0.00341 0.00000 0.00565 0.00611 0.49771 D77 -1.59579 0.00228 0.00000 -0.02989 -0.02778 -1.62357 D78 2.38960 -0.00055 0.00000 0.01394 0.01457 2.40417 D79 -0.05428 0.00034 0.00000 0.03792 0.03835 -0.01593 D80 3.09798 0.00019 0.00000 0.04647 0.04645 -3.13876 Item Value Threshold Converged? Maximum Force 0.024164 0.000450 NO RMS Force 0.004916 0.000300 NO Maximum Displacement 0.343229 0.001800 NO RMS Displacement 0.062741 0.001200 NO Predicted change in Energy=-8.641685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575701 2.284062 0.633918 2 6 0 0.677318 2.899520 0.503146 3 6 0 1.716997 2.569797 1.529762 4 6 0 1.795872 1.093340 1.874009 5 6 0 0.532477 0.342034 1.545535 6 6 0 -0.618826 0.953815 1.111717 7 1 0 2.745209 2.955168 1.189408 8 1 0 0.706218 3.954519 0.160083 9 1 0 -1.486009 2.767524 0.248353 10 1 0 2.678486 0.615664 1.348935 11 1 0 1.982189 0.957330 2.970000 12 1 0 0.517575 -0.717234 1.855529 13 1 0 -1.562563 0.389876 1.042617 14 1 0 1.430637 3.147384 2.451697 15 6 0 0.282092 0.207068 -1.987492 16 6 0 1.277847 0.674818 -1.003581 17 6 0 1.341261 2.072613 -1.061161 18 6 0 0.344307 2.478146 -2.085130 19 8 0 -0.284259 1.349190 -2.614961 20 1 0 1.813340 0.000903 -0.356243 21 1 0 2.342015 2.544570 -1.087100 22 8 0 -0.023049 3.562933 -2.511723 23 8 0 -0.102672 -0.870702 -2.412743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402123 0.000000 3 C 2.478033 1.497862 0.000000 4 C 2.929164 2.528382 1.518108 0.000000 5 C 2.414659 2.765555 2.523146 1.506162 0.000000 6 C 1.414110 2.415806 2.870928 2.536005 1.374036 7 H 3.433277 2.179500 1.149596 2.199164 3.442598 8 H 2.158301 1.109752 2.194346 3.508737 3.872946 9 H 1.100480 2.182276 3.455482 4.026959 3.411740 10 H 3.726196 3.152147 2.185359 1.132645 2.172298 11 H 3.709488 3.400024 2.178224 1.120004 2.123525 12 H 3.419848 3.864631 3.514159 2.216430 1.103797 13 H 2.174597 3.406819 3.967982 3.530603 2.155089 14 H 2.841661 2.103754 1.124977 2.164767 3.081852 15 C 3.452753 3.689008 4.473536 4.241249 3.544458 16 C 2.950713 2.753209 3.193999 2.953648 2.676623 17 C 2.567635 1.889881 2.664818 3.127438 3.231702 18 C 2.877031 2.643412 3.867832 4.438413 4.216647 19 O 3.393250 3.612582 4.761685 4.954115 4.357883 20 H 3.449746 3.229718 3.188340 2.483495 2.318132 21 H 3.397475 2.329396 2.690586 3.342530 3.880252 22 O 3.440349 3.165449 4.510841 5.351823 5.210004 23 O 4.411171 4.829634 5.539998 5.083126 4.188329 6 7 8 9 10 6 C 0.000000 7 H 3.915122 0.000000 8 H 3.415490 2.493130 0.000000 9 H 2.187908 4.338663 2.494516 0.000000 10 H 3.323084 2.345886 4.056004 4.815060 0.000000 11 H 3.196640 2.782816 4.301962 4.765770 1.797058 12 H 2.153386 4.346563 4.973470 4.329077 2.588975 13 H 1.101563 5.015891 4.316586 2.507973 4.258087 14 H 3.287490 1.832599 2.535300 3.675030 3.030317 15 C 3.312760 4.869465 4.339971 3.831595 4.128123 16 C 2.854767 3.487456 3.526658 3.685873 2.738544 17 C 3.132898 2.795538 2.331585 3.192363 3.117601 18 C 3.670292 4.088334 2.711390 2.979755 4.550828 19 O 3.762497 5.121530 3.933148 3.413860 5.002839 20 H 2.996395 3.461950 4.138042 4.348038 2.008492 21 H 4.016450 2.348115 2.493843 4.060408 3.125405 22 O 4.504638 4.661652 2.797091 3.223499 5.557821 23 O 4.002136 5.976888 5.527792 4.715054 4.908599 11 12 13 14 15 11 H 0.000000 12 H 2.488233 0.000000 13 H 4.074564 2.492688 0.000000 14 H 2.317150 4.015516 4.306809 0.000000 15 C 5.294332 3.959621 3.552144 5.447111 0.000000 16 C 4.045400 3.269608 3.512271 4.251574 1.475940 17 C 4.231419 4.119319 3.961020 3.674683 2.336705 18 C 5.527195 5.076345 4.216614 4.712833 2.274028 19 O 6.040044 4.989823 3.991519 5.643173 1.420885 20 H 3.465134 2.662079 3.674892 4.234540 2.246820 21 H 4.371369 4.756786 4.942077 3.703658 3.243132 22 O 6.392139 6.138811 5.007168 5.188586 3.410244 23 O 6.054937 4.315832 3.957253 6.492983 1.220847 16 17 18 19 20 16 C 0.000000 17 C 1.400417 0.000000 18 C 2.300704 1.485560 0.000000 19 O 2.343395 2.362193 1.396553 0.000000 20 H 1.077015 2.238694 3.359144 3.364463 0.000000 21 H 2.152998 1.106763 2.234124 3.265059 2.698868 22 O 3.508281 2.487273 1.222168 2.231490 4.550438 23 O 2.506032 3.546099 3.394393 2.236467 2.942786 21 22 23 21 H 0.000000 22 O 2.942812 0.000000 23 O 4.404304 4.435454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846852 0.590190 1.391391 2 6 0 1.087927 1.290427 0.200803 3 6 0 2.315677 0.925931 -0.575961 4 6 0 2.550801 -0.569528 -0.689862 5 6 0 1.853667 -1.360565 0.385679 6 6 0 1.191264 -0.780458 1.440512 7 1 0 2.279401 1.404385 -1.620632 8 1 0 0.848009 2.373647 0.175850 9 1 0 0.282064 1.052759 2.214861 10 1 0 2.231219 -0.939239 -1.711657 11 1 0 3.643853 -0.800186 -0.609593 12 1 0 2.064929 -2.443951 0.388576 13 1 0 0.840207 -1.391244 2.287353 14 1 0 3.177246 1.392409 -0.023086 15 6 0 -1.626216 -1.165356 -0.258912 16 6 0 -0.387735 -0.736162 -0.937406 17 6 0 -0.316589 0.661846 -0.896406 18 6 0 -1.524934 1.103987 -0.153909 19 8 0 -2.284678 -0.004010 0.227523 20 1 0 0.319061 -1.436211 -1.350121 21 1 0 -0.049925 1.193988 -1.829486 22 8 0 -1.943724 2.200877 0.185419 23 8 0 -2.219141 -2.217895 -0.082645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2802094 0.7755641 0.6032234 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 463.4844262549 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.010706 0.004570 0.016281 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) = -0.332697824394E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.002936048 0.000074677 0.001472845 2 6 -0.005849109 0.004208170 0.005695522 3 6 0.013767535 0.002914414 -0.003744126 4 6 -0.011848965 -0.008567930 -0.008388103 5 6 0.001968240 0.012955526 0.002851033 6 6 0.009138417 -0.002111062 0.003336775 7 1 -0.014894970 -0.006651312 0.005127927 8 1 -0.000539612 0.000541184 -0.000704741 9 1 0.000363348 -0.000957145 -0.000851985 10 1 -0.004925416 0.001965885 0.002406635 11 1 0.000712255 0.001629323 0.002996938 12 1 0.001639414 0.000610144 -0.004368699 13 1 -0.000021145 0.000286124 0.000745482 14 1 0.002740147 0.000469198 0.001082489 15 6 0.003679277 0.002590631 0.004893901 16 6 -0.010243779 -0.011802673 0.002363763 17 6 0.019720355 -0.008848926 -0.001612235 18 6 -0.011762362 0.010249453 -0.013587322 19 8 -0.001244501 -0.001815270 -0.002117778 20 1 0.009154351 -0.006423476 -0.005416935 21 1 -0.003571463 0.007269811 0.007115364 22 8 -0.000182433 0.000529791 -0.001358653 23 8 -0.000735631 0.000883461 0.002061903 ------------------------------------------------------------------- Cartesian Forces: Max 0.019720355 RMS 0.006281864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019145153 RMS 0.003204193 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 --- -0.06748 -0.01556 -0.00682 0.00326 0.00617 Eigenvalues --- 0.00737 0.00800 0.01196 0.01273 0.01446 Eigenvalues --- 0.01530 0.01780 0.01986 0.02213 0.02458 Eigenvalues --- 0.02790 0.02992 0.03179 0.03343 0.03772 Eigenvalues --- 0.03894 0.04239 0.04473 0.04571 0.04954 Eigenvalues --- 0.05555 0.05852 0.07493 0.08231 0.08727 Eigenvalues --- 0.09398 0.10573 0.10996 0.11252 0.12561 Eigenvalues --- 0.14564 0.14985 0.15460 0.16443 0.17745 Eigenvalues --- 0.21113 0.22969 0.24478 0.25235 0.26956 Eigenvalues --- 0.27984 0.31427 0.32710 0.35270 0.35905 Eigenvalues --- 0.36217 0.36476 0.36785 0.43856 0.48409 Eigenvalues --- 0.53825 0.55275 0.64194 0.67154 0.73671 Eigenvalues --- 0.89544 1.17656 1.18683 Eigenvectors required to have negative eigenvalues: R6 D75 D74 D67 D64 1 0.58527 0.23204 0.22998 -0.18582 -0.18505 A38 D1 D11 R17 A47 1 -0.18221 0.16111 -0.15609 0.15509 0.15348 RFO step: Lambda0=1.899737678D-03 Lambda=-2.24701661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.06768451 RMS(Int)= 0.00293662 Iteration 2 RMS(Cart)= 0.00342786 RMS(Int)= 0.00134974 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00134969 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64963 -0.00491 0.00000 0.00990 0.01017 2.65980 R2 2.67228 -0.00252 0.00000 -0.02554 -0.02647 2.64581 R3 2.07961 -0.00042 0.00000 -0.00223 -0.00223 2.07737 R4 2.83055 0.00054 0.00000 0.00591 0.00512 2.83567 R5 2.09713 0.00072 0.00000 0.00375 0.00375 2.10087 R6 3.57136 0.00841 0.00000 -0.02695 -0.02652 3.54483 R7 2.86881 -0.00129 0.00000 -0.00467 -0.00236 2.86645 R8 2.17242 -0.01639 0.00000 -0.07940 -0.07920 2.09323 R9 2.12590 0.00043 0.00000 -0.00251 -0.00251 2.12339 R10 2.84623 -0.01447 0.00000 -0.05604 -0.05632 2.78991 R11 2.14039 -0.00187 0.00000 -0.01524 -0.01600 2.12439 R12 2.11650 0.00285 0.00000 -0.00169 -0.00169 2.11481 R13 2.59655 -0.00971 0.00000 -0.00148 -0.00262 2.59393 R14 2.08587 -0.00183 0.00000 -0.00085 -0.00085 2.08503 R15 2.08165 -0.00018 0.00000 0.00046 0.00046 2.08211 R16 4.43729 -0.00047 0.00000 0.05563 0.05445 4.49174 R17 3.79550 0.00104 0.00000 -0.10307 -0.10035 3.69515 R18 2.78912 -0.00475 0.00000 -0.03067 -0.03058 2.75854 R19 2.68508 0.00339 0.00000 0.00652 0.00704 2.69213 R20 2.30707 -0.00127 0.00000 0.00214 0.00214 2.30921 R21 2.64641 0.01015 0.00000 0.01489 0.01262 2.65903 R22 2.03526 0.00282 0.00000 0.03167 0.03255 2.06781 R23 2.80730 0.01915 0.00000 0.10318 0.10281 2.91011 R24 2.09148 -0.00114 0.00000 0.00871 0.00819 2.09967 R25 2.63910 0.00196 0.00000 -0.00248 -0.00220 2.63690 R26 2.30956 0.00100 0.00000 -0.00371 -0.00371 2.30585 A1 2.06199 -0.00143 0.00000 -0.01898 -0.01887 2.04313 A2 2.11030 0.00101 0.00000 0.00677 0.00664 2.11694 A3 2.10182 0.00035 0.00000 0.00970 0.00957 2.11139 A4 2.04851 -0.00156 0.00000 -0.01849 -0.01943 2.02907 A5 2.05940 0.00032 0.00000 -0.00596 -0.00684 2.05256 A6 1.77123 0.00127 0.00000 -0.00042 0.00186 1.77309 A7 1.98567 0.00129 0.00000 0.00826 0.00969 1.99536 A8 1.79994 -0.00102 0.00000 -0.00193 -0.00374 1.79621 A9 1.72230 -0.00032 0.00000 0.02901 0.02827 1.75057 A10 1.98840 -0.00169 0.00000 -0.02672 -0.02922 1.95918 A11 1.92208 0.00040 0.00000 -0.02211 -0.02246 1.89962 A12 1.84625 0.00168 0.00000 0.03602 0.03759 1.88384 A13 1.92484 0.00136 0.00000 0.01263 0.01468 1.93952 A14 1.90363 -0.00009 0.00000 0.00874 0.00848 1.91212 A15 1.87359 -0.00170 0.00000 -0.00641 -0.00717 1.86642 A16 1.97371 0.00062 0.00000 0.00341 0.00334 1.97705 A17 1.92360 0.00058 0.00000 -0.04397 -0.04092 1.88268 A18 1.92692 -0.00195 0.00000 0.01062 0.00910 1.93602 A19 1.92003 -0.00011 0.00000 -0.00998 -0.01378 1.90625 A20 1.86751 0.00105 0.00000 0.03049 0.03069 1.89820 A21 1.84710 -0.00025 0.00000 0.01233 0.01272 1.85982 A22 2.15268 0.00235 0.00000 0.00471 0.00406 2.15675 A23 2.01393 -0.00135 0.00000 -0.00396 -0.00375 2.01018 A24 2.09976 -0.00080 0.00000 -0.00573 -0.00564 2.09412 A25 2.09435 0.00147 0.00000 -0.00834 -0.00968 2.08467 A26 2.07889 -0.00077 0.00000 0.00975 0.01040 2.08929 A27 2.10565 -0.00073 0.00000 -0.00275 -0.00216 2.10349 A28 1.64571 0.00349 0.00000 0.00222 0.00217 1.64788 A29 1.75891 0.00599 0.00000 0.06033 0.05874 1.81765 A30 1.88447 0.00516 0.00000 0.02491 0.02465 1.90912 A31 2.38126 -0.00301 0.00000 -0.01323 -0.01314 2.36812 A32 2.01547 -0.00215 0.00000 -0.01187 -0.01164 2.00383 A33 1.89596 -0.00083 0.00000 0.00166 0.00052 1.89648 A34 2.13864 0.00061 0.00000 -0.05223 -0.05120 2.08745 A35 2.24817 0.00022 0.00000 0.05367 0.04794 2.29611 A36 1.96794 0.00128 0.00000 0.01396 0.01431 1.98225 A37 1.78783 0.00172 0.00000 0.00329 0.00261 1.79043 A38 1.72185 -0.00448 0.00000 0.00129 0.00236 1.72421 A39 1.84463 -0.00169 0.00000 -0.00749 -0.00615 1.83848 A40 2.05730 0.00254 0.00000 0.01124 0.00887 2.06617 A41 2.06491 0.00062 0.00000 -0.01989 -0.01981 2.04510 A42 1.92077 -0.00452 0.00000 -0.02702 -0.02802 1.89276 A43 2.32486 0.00308 0.00000 0.00848 0.00888 2.33374 A44 2.03735 0.00142 0.00000 0.01817 0.01861 2.05596 A45 1.87848 0.00192 0.00000 0.00945 0.00926 1.88774 A46 2.13285 -0.00490 0.00000 -0.16576 -0.16348 1.96937 A47 1.77941 0.00002 0.00000 -0.03635 -0.03786 1.74155 D1 -0.62650 0.00058 0.00000 -0.08250 -0.08160 -0.70810 D2 -3.10687 0.00002 0.00000 -0.06080 -0.06071 3.11561 D3 1.31920 -0.00049 0.00000 -0.09289 -0.09297 1.22624 D4 2.65879 0.00112 0.00000 -0.06343 -0.06285 2.59593 D5 0.17842 0.00056 0.00000 -0.04173 -0.04196 0.13646 D6 -1.67870 0.00004 0.00000 -0.07383 -0.07422 -1.75291 D7 0.10135 0.00002 0.00000 0.00896 0.00872 0.11007 D8 -2.94150 0.00040 0.00000 0.02451 0.02417 -2.91733 D9 3.09997 -0.00046 0.00000 -0.01024 -0.01020 3.08977 D10 0.05713 -0.00008 0.00000 0.00531 0.00524 0.06237 D11 0.76052 -0.00039 0.00000 0.07503 0.07385 0.83438 D12 2.93365 0.00046 0.00000 0.05426 0.05519 2.98884 D13 -1.33025 -0.00042 0.00000 0.05546 0.05563 -1.27461 D14 -3.01522 -0.00016 0.00000 0.04951 0.04801 -2.96721 D15 -0.84209 0.00069 0.00000 0.02874 0.02935 -0.81274 D16 1.17720 -0.00019 0.00000 0.02994 0.02979 1.20699 D17 -1.16888 -0.00058 0.00000 0.08496 0.08238 -1.08649 D18 1.00425 0.00027 0.00000 0.06420 0.06372 1.06797 D19 3.02354 -0.00061 0.00000 0.06539 0.06416 3.08770 D20 -0.90327 0.00135 0.00000 0.00234 0.00027 -0.90301 D21 1.07117 0.00086 0.00000 0.00129 0.00061 1.07178 D22 -3.08873 0.00049 0.00000 -0.01852 -0.01896 -3.10769 D23 1.22508 -0.00024 0.00000 -0.01885 -0.02169 1.20340 D24 -3.08366 -0.00073 0.00000 -0.01990 -0.02134 -3.10500 D25 -0.96037 -0.00110 0.00000 -0.03971 -0.04092 -1.00129 D26 -3.01572 0.00073 0.00000 -0.00074 -0.00261 -3.01833 D27 -1.04128 0.00025 0.00000 -0.00179 -0.00226 -1.04354 D28 1.08200 -0.00012 0.00000 -0.02161 -0.02183 1.06017 D29 -0.37987 -0.00045 0.00000 -0.00188 -0.00226 -0.38213 D30 1.77727 0.00029 0.00000 -0.04569 -0.04733 1.72994 D31 -2.47156 -0.00083 0.00000 -0.05065 -0.05096 -2.52252 D32 -2.55152 -0.00078 0.00000 0.03759 0.03744 -2.51408 D33 -0.39438 -0.00004 0.00000 -0.00623 -0.00763 -0.40201 D34 1.63997 -0.00117 0.00000 -0.01119 -0.01125 1.62871 D35 1.67820 0.00054 0.00000 0.03278 0.03228 1.71048 D36 -2.44784 0.00128 0.00000 -0.01103 -0.01279 -2.46064 D37 -0.41349 0.00016 0.00000 -0.01599 -0.01642 -0.42991 D38 -0.60345 0.00009 0.00000 -0.03848 -0.03768 -0.64113 D39 1.60582 -0.00081 0.00000 -0.07998 -0.08079 1.52503 D40 -2.60546 -0.00117 0.00000 -0.06621 -0.06660 -2.67206 D41 -0.11265 0.00017 0.00000 -0.07089 -0.06999 -0.18264 D42 -3.05833 -0.00086 0.00000 -0.04143 -0.04067 -3.09900 D43 -2.27175 -0.00095 0.00000 -0.00844 -0.00959 -2.28134 D44 1.06575 -0.00197 0.00000 0.02102 0.01972 1.08548 D45 2.01278 -0.00117 0.00000 -0.03439 -0.03419 1.97858 D46 -0.93290 -0.00219 0.00000 -0.00493 -0.00488 -0.93778 D47 -1.59051 -0.00341 0.00000 -0.13691 -0.13873 -1.72924 D48 0.59750 -0.00229 0.00000 -0.17075 -0.17106 0.42644 D49 2.60912 -0.00125 0.00000 -0.13331 -0.13504 2.47408 D50 0.27712 0.00075 0.00000 0.07391 0.07335 0.35047 D51 -2.96476 0.00037 0.00000 0.05882 0.05849 -2.90627 D52 -3.06961 0.00179 0.00000 0.04333 0.04296 -3.02665 D53 -0.02830 0.00140 0.00000 0.02824 0.02811 -0.00020 D54 -0.05444 -0.00336 0.00000 0.03095 0.02976 -0.02468 D55 0.96641 -0.00287 0.00000 0.01793 0.02061 0.98702 D56 -0.02878 0.00125 0.00000 0.04683 0.04744 0.01866 D57 3.08457 0.00137 0.00000 0.15520 0.15131 -3.04731 D58 3.03899 0.00132 0.00000 0.04331 0.04492 3.08390 D59 -0.13085 0.00143 0.00000 0.15167 0.14879 0.01794 D60 0.02698 -0.00071 0.00000 -0.04501 -0.04590 -0.01892 D61 -3.05827 -0.00064 0.00000 -0.04186 -0.04350 -3.10177 D62 1.95789 0.00047 0.00000 -0.02286 -0.02288 1.93501 D63 0.01845 -0.00121 0.00000 -0.02901 -0.02912 -0.01068 D64 -2.33595 -0.00273 0.00000 -0.00266 -0.00217 -2.33811 D65 -1.15314 0.00034 0.00000 -0.13777 -0.14135 -1.29449 D66 -3.09258 -0.00134 0.00000 -0.14393 -0.14759 3.04301 D67 0.83621 -0.00286 0.00000 -0.11758 -0.12063 0.71558 D68 -2.77887 0.00205 0.00000 -0.00633 -0.00714 -2.78601 D69 0.32837 0.00218 0.00000 0.12402 0.12302 0.45139 D70 -2.06581 -0.00079 0.00000 -0.01291 -0.01336 -2.07917 D71 1.05278 -0.00127 0.00000 -0.03375 -0.03386 1.01893 D72 -0.00194 0.00071 0.00000 0.00107 0.00123 -0.00070 D73 3.11666 0.00023 0.00000 -0.01977 -0.01927 3.09739 D74 2.34836 0.00327 0.00000 -0.00865 -0.01001 2.33835 D75 -0.81623 0.00278 0.00000 -0.02949 -0.03051 -0.84674 D76 0.49771 0.00165 0.00000 0.00184 0.00335 0.50106 D77 -1.62357 0.00197 0.00000 -0.02202 -0.02081 -1.64438 D78 2.40417 0.00111 0.00000 -0.00040 0.00103 2.40521 D79 -0.01593 0.00014 0.00000 0.02845 0.02797 0.01204 D80 -3.13876 0.00049 0.00000 0.04548 0.04474 -3.09402 Item Value Threshold Converged? Maximum Force 0.019145 0.000450 NO RMS Force 0.003204 0.000300 NO Maximum Displacement 0.412932 0.001800 NO RMS Displacement 0.068118 0.001200 NO Predicted change in Energy=-1.006113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579203 2.331658 0.651263 2 6 0 0.687725 2.928838 0.512200 3 6 0 1.701654 2.587443 1.564395 4 6 0 1.776667 1.095409 1.827213 5 6 0 0.556945 0.369443 1.421157 6 6 0 -0.610864 0.991843 1.056449 7 1 0 2.686862 2.988402 1.255256 8 1 0 0.724306 3.984815 0.166475 9 1 0 -1.491101 2.840572 0.307890 10 1 0 2.656359 0.688611 1.257618 11 1 0 1.974530 0.889613 2.909295 12 1 0 0.560992 -0.712577 1.637015 13 1 0 -1.548780 0.419222 0.976470 14 1 0 1.412732 3.121805 2.509685 15 6 0 0.277648 0.181258 -1.882109 16 6 0 1.278030 0.651789 -0.928838 17 6 0 1.351502 2.054678 -1.008997 18 6 0 0.335988 2.454315 -2.095510 19 8 0 -0.265585 1.294575 -2.585631 20 1 0 1.866521 -0.074600 -0.360161 21 1 0 2.355133 2.529344 -1.053207 22 8 0 -0.040831 3.524350 -2.544873 23 8 0 -0.136467 -0.908472 -2.248481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407504 0.000000 3 C 2.470130 1.500573 0.000000 4 C 2.908830 2.505298 1.516861 0.000000 5 C 2.394547 2.719155 2.500080 1.476357 0.000000 6 C 1.400101 2.394679 2.855116 2.510997 1.372651 7 H 3.385749 2.133596 1.107687 2.176928 3.379796 8 H 2.160343 1.111734 2.205003 3.494880 3.830555 9 H 1.099298 2.190163 3.440431 4.004028 3.397106 10 H 3.679148 3.074050 2.147355 1.124180 2.129825 11 H 3.701318 3.400054 2.183081 1.119108 2.120066 12 H 3.396928 3.813289 3.492351 2.186973 1.103349 13 H 2.168698 3.393475 3.951223 3.498513 2.152743 14 H 2.836524 2.133733 1.123651 2.168986 3.081033 15 C 3.431674 3.667434 4.438007 4.103876 3.320389 16 C 2.961080 2.758623 3.184717 2.835711 2.474300 17 C 2.561406 1.875845 2.651187 3.024078 3.062186 18 C 2.897823 2.673769 3.908666 4.394308 4.094198 19 O 3.413412 3.629900 4.771190 4.866585 4.193659 20 H 3.576956 3.342336 3.289007 2.482257 2.255051 21 H 3.399210 2.321712 2.698565 3.269192 3.744480 22 O 3.453642 3.198613 4.560717 5.321484 5.102957 23 O 4.370695 4.798499 5.489821 4.928174 3.947167 6 7 8 9 10 6 C 0.000000 7 H 3.860152 0.000000 8 H 3.395970 2.455587 0.000000 9 H 2.180128 4.286575 2.497462 0.000000 10 H 3.287425 2.299994 3.973460 4.768054 0.000000 11 H 3.182413 2.765535 4.320463 4.752278 1.798147 12 H 2.148336 4.285127 4.924901 4.313064 2.549085 13 H 1.101807 4.961761 4.305399 2.512620 4.223128 14 H 3.277740 1.792985 2.590241 3.655029 3.005780 15 C 3.175157 4.850508 4.343184 3.872533 3.971594 16 C 2.761326 3.494972 3.551814 3.740100 2.584905 17 C 3.040816 2.789600 2.345322 3.229893 2.950649 18 C 3.601416 4.127892 2.758586 3.043645 4.443568 19 O 3.670914 5.132096 3.973835 3.502065 4.865749 20 H 3.046558 3.558723 4.249806 4.496458 1.955388 21 H 3.951164 2.376926 2.503122 4.091817 2.969671 22 O 4.439375 4.708347 2.854623 3.272475 5.456664 23 O 3.841719 5.952562 5.524238 4.735546 4.758496 11 12 13 14 15 11 H 0.000000 12 H 2.486725 0.000000 13 H 4.046084 2.483632 0.000000 14 H 2.336233 4.023618 4.292466 0.000000 15 C 5.132127 3.641903 3.400579 5.405838 0.000000 16 C 3.908061 2.993199 3.416891 4.235866 1.459757 17 C 4.135040 3.909474 3.876652 3.677449 2.329204 18 C 5.493741 4.900161 4.138963 4.776268 2.283798 19 O 5.947800 4.747908 3.886051 5.667254 1.424612 20 H 3.410384 2.469844 3.700638 4.319600 2.215018 21 H 4.305230 4.578897 4.879831 3.732738 3.242920 22 O 6.383688 5.983471 4.931084 5.274793 3.423003 23 O 5.855944 3.952455 3.762673 6.425208 1.221979 16 17 18 19 20 16 C 0.000000 17 C 1.407097 0.000000 18 C 2.344710 1.539964 0.000000 19 O 2.353908 2.382961 1.395387 0.000000 20 H 1.094238 2.284745 3.427737 3.372422 0.000000 21 H 2.168140 1.111098 2.273538 3.277368 2.738536 22 O 3.550010 2.541150 1.220203 2.241444 4.622056 23 O 2.485292 3.539864 3.399258 2.232433 2.876292 21 22 23 21 H 0.000000 22 O 2.992616 0.000000 23 O 4.410820 4.443749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850576 0.637888 1.401492 2 6 0 1.117520 1.302304 0.189734 3 6 0 2.362282 0.884070 -0.536466 4 6 0 2.481977 -0.623804 -0.649839 5 6 0 1.692278 -1.349652 0.364632 6 6 0 1.093630 -0.740441 1.439179 7 1 0 2.370827 1.361514 -1.535939 8 1 0 0.903800 2.392255 0.141951 9 1 0 0.329321 1.143228 2.226950 10 1 0 2.130341 -0.921628 -1.675233 11 1 0 3.550675 -0.946843 -0.572804 12 1 0 1.789801 -2.448347 0.337476 13 1 0 0.707438 -1.340236 2.278869 14 1 0 3.245068 1.290079 0.027838 15 6 0 -1.566450 -1.159197 -0.243153 16 6 0 -0.337274 -0.760886 -0.922392 17 6 0 -0.251301 0.643534 -0.910787 18 6 0 -1.523425 1.123523 -0.187738 19 8 0 -2.272379 0.004377 0.177893 20 1 0 0.291051 -1.522723 -1.393738 21 1 0 0.023515 1.163676 -1.853372 22 8 0 -1.945706 2.221499 0.136334 23 8 0 -2.139505 -2.215252 -0.020472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2808856 0.8041692 0.6174770 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 465.6878913832 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.009133 0.005901 0.005019 Ang= 1.37 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) = -0.372490707113E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.005385284 -0.003249108 0.000087871 2 6 0.003530460 0.004170720 -0.008057962 3 6 -0.005527571 0.000503014 0.001134559 4 6 0.005945026 0.003903708 -0.002425027 5 6 -0.001184926 -0.008128448 -0.002558392 6 6 -0.009689057 0.004670483 0.000982262 7 1 0.009558480 0.001104179 -0.001149651 8 1 -0.000084715 -0.000885268 0.000473081 9 1 0.000087855 -0.000203018 -0.001022956 10 1 0.003075746 -0.002571435 0.002519499 11 1 0.000062597 0.001234922 0.003678513 12 1 0.000417167 -0.001206191 -0.003408482 13 1 -0.000505058 0.000253057 0.000985227 14 1 -0.000531942 0.000496726 0.000786552 15 6 -0.004264199 -0.000226335 -0.007832770 16 6 -0.005990916 -0.015353393 0.018732046 17 6 -0.001012059 0.017553171 -0.010534917 18 6 0.010445841 -0.008710816 0.013317090 19 8 0.000542870 0.000383849 0.001807788 20 1 0.006354073 0.003884295 -0.012103208 21 1 -0.006434218 0.003865544 0.003467292 22 8 0.002190190 -0.001712754 -0.000131558 23 8 -0.001600361 0.000223097 0.001253143 ------------------------------------------------------------------- Cartesian Forces: Max 0.018732046 RMS 0.005815122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018092977 RMS 0.002833077 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 --- -0.07673 -0.01213 -0.00900 0.00317 0.00610 Eigenvalues --- 0.00749 0.00793 0.01216 0.01285 0.01461 Eigenvalues --- 0.01541 0.01872 0.02017 0.02238 0.02489 Eigenvalues --- 0.02877 0.03059 0.03206 0.03395 0.03795 Eigenvalues --- 0.03947 0.04267 0.04565 0.04705 0.05215 Eigenvalues --- 0.05636 0.05909 0.07640 0.08750 0.08869 Eigenvalues --- 0.09793 0.10633 0.11084 0.11246 0.12585 Eigenvalues --- 0.14684 0.15548 0.16459 0.17170 0.17934 Eigenvalues --- 0.21208 0.22994 0.24667 0.26057 0.27203 Eigenvalues --- 0.28080 0.31617 0.33096 0.35305 0.35983 Eigenvalues --- 0.36272 0.36539 0.36838 0.43930 0.48416 Eigenvalues --- 0.53919 0.55656 0.64267 0.67594 0.73721 Eigenvalues --- 0.90656 1.17682 1.18695 Eigenvectors required to have negative eigenvalues: R6 D75 D74 R17 D1 1 0.55391 0.21513 0.20746 0.17935 0.17890 D11 A38 D64 D4 D13 1 -0.17440 -0.17186 -0.16042 0.15858 -0.15054 RFO step: Lambda0=1.230284872D-03 Lambda=-2.08822714D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.09037291 RMS(Int)= 0.01303821 Iteration 2 RMS(Cart)= 0.01292598 RMS(Int)= 0.00320172 Iteration 3 RMS(Cart)= 0.00032358 RMS(Int)= 0.00319315 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00319314 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00319314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65980 0.00727 0.00000 -0.00352 -0.00347 2.65633 R2 2.64581 -0.00110 0.00000 0.00220 0.00114 2.64694 R3 2.07737 0.00015 0.00000 -0.00080 -0.00080 2.07657 R4 2.83567 0.00295 0.00000 0.05768 0.05678 2.89245 R5 2.10087 -0.00099 0.00000 -0.00682 -0.00682 2.09405 R6 3.54483 -0.00509 0.00000 0.04670 0.04434 3.58918 R7 2.86645 0.00367 0.00000 0.00254 0.00505 2.87150 R8 2.09323 0.00772 0.00000 0.08643 0.08727 2.18049 R9 2.12339 0.00103 0.00000 0.00007 0.00007 2.12346 R10 2.78991 0.01134 0.00000 -0.01140 -0.01182 2.77809 R11 2.12439 0.00306 0.00000 -0.00714 -0.00704 2.11735 R12 2.11481 0.00334 0.00000 0.01067 0.01067 2.12548 R13 2.59393 0.00827 0.00000 0.00030 -0.00082 2.59311 R14 2.08503 0.00052 0.00000 -0.00199 -0.00199 2.08304 R15 2.08211 0.00023 0.00000 -0.00010 -0.00010 2.08201 R16 4.49174 -0.00175 0.00000 -0.03845 -0.03476 4.45698 R17 3.69515 0.00088 0.00000 -0.07690 -0.07716 3.61799 R18 2.75854 0.00538 0.00000 0.04121 0.04071 2.79925 R19 2.69213 -0.00325 0.00000 -0.02242 -0.02165 2.67048 R20 2.30921 -0.00003 0.00000 -0.00091 -0.00091 2.30830 R21 2.65903 0.01226 0.00000 0.08024 0.07776 2.73679 R22 2.06781 -0.00580 0.00000 -0.02915 -0.03040 2.03741 R23 2.91011 -0.01809 0.00000 -0.08762 -0.08774 2.82237 R24 2.09967 -0.00328 0.00000 -0.03397 -0.03413 2.06554 R25 2.63690 -0.00034 0.00000 0.00379 0.00468 2.64158 R26 2.30585 -0.00213 0.00000 0.00238 0.00238 2.30823 A1 2.04313 0.00175 0.00000 -0.00129 -0.00128 2.04185 A2 2.11694 -0.00079 0.00000 -0.00179 -0.00175 2.11519 A3 2.11139 -0.00102 0.00000 0.00000 -0.00024 2.11115 A4 2.02907 0.00116 0.00000 0.01283 0.01296 2.04203 A5 2.05256 -0.00124 0.00000 -0.00059 -0.00192 2.05065 A6 1.77309 -0.00017 0.00000 -0.02753 -0.02574 1.74735 A7 1.99536 0.00028 0.00000 0.01876 0.01906 2.01442 A8 1.79621 -0.00149 0.00000 -0.03687 -0.04023 1.75598 A9 1.75057 0.00132 0.00000 0.01740 0.01857 1.76914 A10 1.95918 -0.00082 0.00000 -0.02922 -0.03096 1.92822 A11 1.89962 0.00121 0.00000 0.05122 0.04839 1.94802 A12 1.88384 -0.00010 0.00000 0.00979 0.00957 1.89341 A13 1.93952 -0.00062 0.00000 -0.04270 -0.04038 1.89914 A14 1.91212 0.00063 0.00000 0.01395 0.01580 1.92791 A15 1.86642 -0.00025 0.00000 -0.00014 -0.00006 1.86637 A16 1.97705 -0.00021 0.00000 0.03801 0.03546 2.01250 A17 1.88268 0.00092 0.00000 -0.01677 -0.01750 1.86517 A18 1.93602 -0.00114 0.00000 -0.04328 -0.03947 1.89655 A19 1.90625 0.00024 0.00000 -0.02110 -0.01982 1.88644 A20 1.89820 0.00064 0.00000 -0.00033 -0.00076 1.89744 A21 1.85982 -0.00045 0.00000 0.04417 0.04365 1.90347 A22 2.15675 -0.00091 0.00000 -0.01600 -0.01610 2.14065 A23 2.01018 0.00133 0.00000 0.00700 0.00718 2.01736 A24 2.09412 -0.00040 0.00000 0.00803 0.00798 2.10210 A25 2.08467 -0.00142 0.00000 -0.00294 -0.00407 2.08061 A26 2.08929 0.00054 0.00000 0.00063 0.00119 2.09048 A27 2.10349 0.00075 0.00000 0.00041 0.00079 2.10428 A28 1.64788 -0.00383 0.00000 -0.04091 -0.04421 1.60367 A29 1.81765 -0.00088 0.00000 0.04468 0.04394 1.86159 A30 1.90912 -0.00305 0.00000 0.00053 -0.00078 1.90834 A31 2.36812 0.00191 0.00000 -0.00820 -0.00764 2.36048 A32 2.00383 0.00117 0.00000 0.00897 0.00946 2.01329 A33 1.89648 -0.00275 0.00000 -0.02674 -0.02591 1.87057 A34 2.08745 0.00308 0.00000 0.03735 0.03908 2.12652 A35 2.29611 -0.00050 0.00000 -0.02320 -0.03842 2.25769 A36 1.98225 0.00129 0.00000 -0.01763 -0.01806 1.96419 A37 1.79043 -0.00187 0.00000 -0.01787 -0.01896 1.77148 A38 1.72421 0.00036 0.00000 -0.07552 -0.07504 1.64917 A39 1.83848 -0.00075 0.00000 -0.00723 -0.00713 1.83134 A40 2.06617 0.00076 0.00000 0.07925 0.07521 2.14138 A41 2.04510 0.00004 0.00000 0.01983 0.01967 2.06477 A42 1.89276 0.00545 0.00000 0.03944 0.03873 1.93149 A43 2.33374 -0.00325 0.00000 -0.01198 -0.01173 2.32201 A44 2.05596 -0.00219 0.00000 -0.02820 -0.02799 2.02797 A45 1.88774 0.00111 0.00000 -0.00680 -0.00649 1.88125 A46 1.96937 -0.00101 0.00000 -0.03694 -0.05661 1.91277 A47 1.74155 0.00222 0.00000 0.06129 0.05092 1.79248 D1 -0.70810 -0.00038 0.00000 -0.02103 -0.02019 -0.72829 D2 3.11561 -0.00079 0.00000 -0.07274 -0.07263 3.04298 D3 1.22624 -0.00178 0.00000 -0.07625 -0.07819 1.14805 D4 2.59593 0.00011 0.00000 0.00015 0.00091 2.59684 D5 0.13646 -0.00031 0.00000 -0.05156 -0.05153 0.08493 D6 -1.75291 -0.00129 0.00000 -0.05508 -0.05709 -1.81000 D7 0.11007 -0.00179 0.00000 0.00706 0.00629 0.11636 D8 -2.91733 -0.00049 0.00000 0.02594 0.02533 -2.89200 D9 3.08977 -0.00225 0.00000 -0.01422 -0.01491 3.07486 D10 0.06237 -0.00095 0.00000 0.00466 0.00413 0.06650 D11 0.83438 0.00046 0.00000 -0.04843 -0.04791 0.78646 D12 2.98884 -0.00003 0.00000 -0.08612 -0.08680 2.90204 D13 -1.27461 0.00026 0.00000 -0.05423 -0.05458 -1.32920 D14 -2.96721 0.00026 0.00000 -0.00585 -0.00464 -2.97185 D15 -0.81274 -0.00024 0.00000 -0.04353 -0.04353 -0.85627 D16 1.20699 0.00005 0.00000 -0.01164 -0.01131 1.19568 D17 -1.08649 0.00108 0.00000 0.00142 0.00167 -1.08483 D18 1.06797 0.00059 0.00000 -0.03626 -0.03723 1.03075 D19 3.08770 0.00087 0.00000 -0.00437 -0.00501 3.08270 D20 -0.90301 -0.00046 0.00000 -0.04396 -0.04610 -0.94910 D21 1.07178 -0.00186 0.00000 -0.07019 -0.07210 0.99968 D22 -3.10769 -0.00227 0.00000 -0.08098 -0.07991 3.09558 D23 1.20340 0.00018 0.00000 -0.05446 -0.05510 1.14829 D24 -3.10500 -0.00121 0.00000 -0.08068 -0.08111 3.09708 D25 -1.00129 -0.00163 0.00000 -0.09147 -0.08892 -1.09021 D26 -3.01833 0.00046 0.00000 -0.04015 -0.04161 -3.05994 D27 -1.04354 -0.00093 0.00000 -0.06638 -0.06762 -1.11116 D28 1.06017 -0.00134 0.00000 -0.07716 -0.07543 0.98474 D29 -0.38213 -0.00006 0.00000 0.10420 0.10440 -0.27773 D30 1.72994 0.00075 0.00000 0.09007 0.08925 1.81918 D31 -2.52252 0.00012 0.00000 0.10961 0.11025 -2.41227 D32 -2.51408 -0.00058 0.00000 0.08973 0.09201 -2.42207 D33 -0.40201 0.00023 0.00000 0.07560 0.07686 -0.32515 D34 1.62871 -0.00040 0.00000 0.09514 0.09786 1.72658 D35 1.71048 -0.00029 0.00000 0.10710 0.10684 1.81732 D36 -2.46064 0.00052 0.00000 0.09297 0.09169 -2.36895 D37 -0.42991 -0.00011 0.00000 0.11251 0.11269 -0.31722 D38 -0.64113 0.00072 0.00000 0.08214 0.07918 -0.56195 D39 1.52503 0.00010 0.00000 0.05211 0.04541 1.57043 D40 -2.67206 0.00035 0.00000 0.04466 0.04193 -2.63012 D41 -0.18264 -0.00071 0.00000 -0.11018 -0.11191 -0.29455 D42 -3.09900 -0.00072 0.00000 -0.10663 -0.10852 3.07566 D43 -2.28134 -0.00191 0.00000 -0.09895 -0.09843 -2.37978 D44 1.08548 -0.00192 0.00000 -0.09540 -0.09505 0.99043 D45 1.97858 -0.00186 0.00000 -0.13987 -0.13907 1.83951 D46 -0.93778 -0.00186 0.00000 -0.13632 -0.13568 -1.07346 D47 -1.72924 -0.00165 0.00000 -0.03648 -0.02754 -1.75678 D48 0.42644 -0.00118 0.00000 -0.01351 -0.00724 0.41921 D49 2.47408 -0.00055 0.00000 -0.00065 0.00516 2.47924 D50 0.35047 0.00146 0.00000 0.06103 0.06048 0.41094 D51 -2.90627 0.00014 0.00000 0.04200 0.04131 -2.86496 D52 -3.02665 0.00168 0.00000 0.05699 0.05663 -2.97002 D53 -0.00020 0.00035 0.00000 0.03796 0.03746 0.03726 D54 -0.02468 -0.00199 0.00000 -0.19755 -0.19760 -0.22228 D55 0.98702 -0.00324 0.00000 -0.24783 -0.24715 0.73987 D56 0.01866 0.00002 0.00000 0.03728 0.03744 0.05610 D57 -3.04731 0.00206 0.00000 0.18939 0.19358 -2.85372 D58 3.08390 0.00054 0.00000 0.06119 0.05962 -3.13966 D59 0.01794 0.00258 0.00000 0.21330 0.21576 0.23370 D60 -0.01892 0.00039 0.00000 -0.03617 -0.03610 -0.05502 D61 -3.10177 -0.00009 0.00000 -0.05381 -0.05264 3.12877 D62 1.93501 -0.00248 0.00000 -0.05641 -0.05759 1.87742 D63 -0.01068 -0.00042 0.00000 -0.02282 -0.02326 -0.03393 D64 -2.33811 -0.00041 0.00000 -0.11449 -0.12099 -2.45910 D65 -1.29449 -0.00466 0.00000 -0.22965 -0.22481 -1.51930 D66 3.04301 -0.00261 0.00000 -0.19606 -0.19048 2.85253 D67 0.71558 -0.00259 0.00000 -0.28772 -0.28821 0.42737 D68 -2.78601 -0.00012 0.00000 0.16225 0.15311 -2.63291 D69 0.45139 0.00252 0.00000 0.35407 0.34508 0.79647 D70 -2.07917 0.00037 0.00000 0.03168 0.03280 -2.04637 D71 1.01893 0.00048 0.00000 0.00904 0.00918 1.02810 D72 -0.00070 0.00068 0.00000 0.00126 0.00208 0.00138 D73 3.09739 0.00079 0.00000 -0.02138 -0.02154 3.07585 D74 2.33835 0.00106 0.00000 0.12460 0.12602 2.46437 D75 -0.84674 0.00118 0.00000 0.10196 0.10240 -0.74435 D76 0.50106 0.00270 0.00000 0.13273 0.13630 0.63736 D77 -1.64438 0.00041 0.00000 0.16871 0.17892 -1.46546 D78 2.40521 0.00073 0.00000 0.07343 0.07571 2.48092 D79 0.01204 -0.00060 0.00000 0.02163 0.02141 0.03345 D80 -3.09402 -0.00063 0.00000 0.04000 0.04053 -3.05348 Item Value Threshold Converged? Maximum Force 0.018093 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.536206 0.001800 NO RMS Displacement 0.098257 0.001200 NO Predicted change in Energy=-1.718129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580722 2.377726 0.626180 2 6 0 0.684483 2.981907 0.525553 3 6 0 1.725954 2.592896 1.577604 4 6 0 1.734077 1.087810 1.786486 5 6 0 0.560468 0.374262 1.262372 6 6 0 -0.610222 1.012552 0.938269 7 1 0 2.785762 2.931891 1.272154 8 1 0 0.722466 4.035951 0.185712 9 1 0 -1.489775 2.903360 0.302362 10 1 0 2.643312 0.692107 1.264829 11 1 0 1.821959 0.877753 2.887951 12 1 0 0.591211 -0.723850 1.353267 13 1 0 -1.540916 0.439520 0.799328 14 1 0 1.477226 3.121364 2.537568 15 6 0 0.247582 0.135758 -1.736980 16 6 0 1.323621 0.633223 -0.848772 17 6 0 1.367991 2.073300 -0.995837 18 6 0 0.329126 2.387461 -2.021855 19 8 0 -0.299274 1.218784 -2.461556 20 1 0 2.047165 -0.031282 -0.404554 21 1 0 2.304857 2.635914 -1.017781 22 8 0 -0.097489 3.435136 -2.482664 23 8 0 -0.218102 -0.961205 -2.005063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405669 0.000000 3 C 2.504448 1.530621 0.000000 4 C 2.892833 2.505833 1.519533 0.000000 5 C 2.391845 2.712581 2.525879 1.470103 0.000000 6 C 1.400703 2.392688 2.892050 2.494168 1.372215 7 H 3.472405 2.230535 1.153867 2.184310 3.390205 8 H 2.154535 1.108126 2.242043 3.503907 3.820132 9 H 1.098875 2.187095 3.473261 3.986485 3.394327 10 H 3.693722 3.102696 2.133629 1.120454 2.106958 11 H 3.624693 3.361880 2.160542 1.124754 2.118341 12 H 3.394386 3.798217 3.512659 2.185391 1.102296 13 H 2.169929 3.389850 3.989383 3.481427 2.152785 14 H 2.905435 2.167047 1.123688 2.182988 3.164354 15 C 3.361106 3.662036 4.382873 3.940924 3.025045 16 C 2.974104 2.795279 3.144755 2.705495 2.259733 17 C 2.553644 1.899310 2.649663 2.974311 2.939104 18 C 2.800001 2.639874 3.866450 4.262210 3.859098 19 O 3.310056 3.605441 4.722769 4.711425 3.914079 20 H 3.711000 3.435304 3.304306 2.480131 2.270105 21 H 3.331041 2.264332 2.659511 3.253664 3.654731 22 O 3.319118 3.141061 4.529910 5.204826 4.881307 23 O 4.266543 4.771458 5.408002 4.731311 3.614661 6 7 8 9 10 6 C 0.000000 7 H 3.915105 0.000000 8 H 3.388708 2.580018 0.000000 9 H 2.180170 4.384236 2.488048 0.000000 10 H 3.285546 2.244320 4.004427 4.785226 0.000000 11 H 3.120086 2.785533 4.299441 4.664326 1.828554 12 H 2.151920 4.264630 4.902665 4.311793 2.494770 13 H 1.101753 5.015537 4.293453 2.513980 4.217613 14 H 3.370799 1.830147 2.633887 3.721124 2.980086 15 C 2.943052 4.828623 4.374216 3.851876 3.880709 16 C 2.660293 3.452543 3.606952 3.793920 2.492461 17 C 2.962985 2.809098 2.380075 3.246714 2.940195 18 C 3.396333 4.145112 2.783089 2.996087 4.362565 19 O 3.420238 5.137390 3.998551 3.448816 4.777253 20 H 3.155071 3.483859 4.318058 4.649925 1.914556 21 H 3.867702 2.358532 2.431554 4.026604 3.017158 22 O 4.223102 4.760782 2.855439 3.158737 5.392578 23 O 3.565484 5.909275 5.536761 4.677203 4.649013 11 12 13 14 15 11 H 0.000000 12 H 2.536755 0.000000 13 H 3.982879 2.491234 0.000000 14 H 2.296824 4.119862 4.395787 0.000000 15 C 4.941579 3.225932 3.118310 5.357017 0.000000 16 C 3.777728 2.688317 3.310487 4.204966 1.481299 17 C 4.088915 3.734398 3.788614 3.687183 2.357686 18 C 5.349201 4.597868 3.905201 4.758685 2.271116 19 O 5.764821 4.372604 3.575233 5.636222 1.413155 20 H 3.423106 2.385244 3.813831 4.349723 2.245386 21 H 4.310343 4.454937 4.787066 3.682545 3.316687 22 O 6.250439 5.699636 4.672116 5.270759 3.400150 23 O 5.611167 3.462615 3.402422 6.338532 1.221498 16 17 18 19 20 16 C 0.000000 17 C 1.448247 0.000000 18 C 2.332915 1.493536 0.000000 19 O 2.361725 2.378720 1.397866 0.000000 20 H 1.078152 2.289139 3.378999 3.361502 0.000000 21 H 2.236551 1.093039 2.230114 3.297612 2.748889 22 O 3.541169 2.492566 1.221462 2.225619 4.575384 23 O 2.501223 3.569657 3.393125 2.228750 2.925374 21 22 23 21 H 0.000000 22 O 2.925048 0.000000 23 O 4.503256 4.423852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790039 0.662980 1.410644 2 6 0 1.179478 1.306811 0.223326 3 6 0 2.426303 0.768202 -0.482456 4 6 0 2.389058 -0.749675 -0.542822 5 6 0 1.424336 -1.391124 0.362195 6 6 0 0.860000 -0.735871 1.427626 7 1 0 2.518780 1.181126 -1.555932 8 1 0 1.037339 2.404297 0.166183 9 1 0 0.288813 1.213775 2.218682 10 1 0 2.117203 -1.026648 -1.593914 11 1 0 3.416932 -1.144366 -0.313112 12 1 0 1.347073 -2.487338 0.276156 13 1 0 0.353512 -1.299357 2.227510 14 1 0 3.333516 1.116750 0.081596 15 6 0 -1.524229 -1.116281 -0.255316 16 6 0 -0.281665 -0.752857 -0.975179 17 6 0 -0.180439 0.691649 -0.951230 18 6 0 -1.413757 1.152127 -0.245866 19 8 0 -2.202828 0.061545 0.130998 20 1 0 0.253733 -1.465794 -1.581381 21 1 0 0.175322 1.272789 -1.805890 22 8 0 -1.813352 2.252632 0.102246 23 8 0 -2.090940 -2.161802 0.023578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2804067 0.8597862 0.6490054 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 469.7971347069 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.005183 0.014908 0.020335 Ang= 2.95 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) = -0.434035647347E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.013888763 -0.022965789 0.006216305 2 6 0.033488483 -0.003327458 -0.001099891 3 6 -0.002176670 0.008669218 -0.017286082 4 6 0.011826553 0.010333478 0.011260838 5 6 0.014205991 -0.015725874 -0.016659845 6 6 -0.029672729 0.028063667 -0.002947039 7 1 -0.020306291 -0.003462451 0.002892893 8 1 0.001588411 -0.000227820 0.001691405 9 1 -0.000077001 0.000156733 -0.000347277 10 1 0.006585231 -0.004048277 0.006281479 11 1 0.001711748 -0.001581042 -0.000096627 12 1 -0.001019209 -0.001543914 0.000458736 13 1 -0.001031133 0.000462820 0.001930932 14 1 -0.000138324 -0.000444373 -0.002622084 15 6 0.009054699 -0.000004426 -0.001802533 16 6 -0.019624403 0.013826409 0.013832907 17 6 -0.004338235 -0.009604174 0.014897521 18 6 -0.004603534 0.006384492 -0.004012015 19 8 -0.000315321 -0.002152462 0.002725255 20 1 0.011846752 -0.004519425 -0.010887627 21 1 0.006637432 0.000166681 -0.002811516 22 8 0.000870346 0.002022854 -0.003378977 23 8 -0.000624033 -0.000478868 0.001763244 ------------------------------------------------------------------- Cartesian Forces: Max 0.033488483 RMS 0.010239393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026375708 RMS 0.004697006 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 --- -0.07527 -0.01151 -0.00654 0.00331 0.00621 Eigenvalues --- 0.00758 0.00981 0.01225 0.01345 0.01525 Eigenvalues --- 0.01632 0.01902 0.02073 0.02239 0.02522 Eigenvalues --- 0.02971 0.03147 0.03231 0.03428 0.03815 Eigenvalues --- 0.04008 0.04385 0.04582 0.04787 0.05277 Eigenvalues --- 0.05685 0.06027 0.07660 0.08773 0.08918 Eigenvalues --- 0.09910 0.10641 0.11143 0.11273 0.12669 Eigenvalues --- 0.14787 0.15683 0.16542 0.18027 0.18153 Eigenvalues --- 0.21340 0.23034 0.24711 0.26061 0.27229 Eigenvalues --- 0.28859 0.31605 0.32952 0.35335 0.36009 Eigenvalues --- 0.36315 0.36557 0.36876 0.44416 0.48420 Eigenvalues --- 0.53875 0.55467 0.64531 0.67443 0.73743 Eigenvalues --- 0.90193 1.17691 1.18707 Eigenvectors required to have negative eigenvalues: R6 R17 D75 D1 D74 1 -0.53726 -0.20382 -0.18959 -0.18859 -0.17419 D11 D4 R21 A38 D65 1 0.16300 -0.16274 0.15603 0.14807 -0.14228 RFO step: Lambda0=5.450164385D-03 Lambda=-2.14289382D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.05293121 RMS(Int)= 0.00294594 Iteration 2 RMS(Cart)= 0.00332601 RMS(Int)= 0.00140851 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00140848 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00140848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65633 0.01858 0.00000 0.01233 0.01258 2.66891 R2 2.64694 -0.01866 0.00000 -0.00654 -0.00601 2.64094 R3 2.07657 0.00024 0.00000 0.00090 0.00090 2.07748 R4 2.89245 -0.01527 0.00000 -0.04939 -0.04868 2.84378 R5 2.09405 -0.00068 0.00000 -0.00241 -0.00241 2.09165 R6 3.58918 -0.00938 0.00000 0.11973 0.11862 3.70779 R7 2.87150 0.00163 0.00000 0.01766 0.01802 2.88952 R8 2.18049 -0.01778 0.00000 -0.08703 -0.08718 2.09331 R9 2.12346 -0.00242 0.00000 0.00172 0.00172 2.12518 R10 2.77809 0.01813 0.00000 0.00057 0.00045 2.77854 R11 2.11735 0.00321 0.00000 0.03712 0.03929 2.15664 R12 2.12548 0.00033 0.00000 0.00563 0.00563 2.13111 R13 2.59311 0.02638 0.00000 0.02098 0.02125 2.61436 R14 2.08304 0.00155 0.00000 -0.00101 -0.00101 2.08202 R15 2.08201 0.00039 0.00000 -0.00103 -0.00103 2.08098 R16 4.45698 -0.00440 0.00000 -0.04364 -0.04548 4.41150 R17 3.61799 0.00020 0.00000 0.05430 0.05621 3.67420 R18 2.79925 -0.00611 0.00000 -0.01068 -0.01053 2.78872 R19 2.67048 0.00084 0.00000 0.00263 0.00244 2.67291 R20 2.30830 0.00028 0.00000 -0.00010 -0.00010 2.30820 R21 2.73679 -0.00830 0.00000 -0.10065 -0.10127 2.63552 R22 2.03741 0.00757 0.00000 0.00545 0.00476 2.04217 R23 2.82237 0.00698 0.00000 0.07877 0.07880 2.90117 R24 2.06554 0.00247 0.00000 0.03710 0.03669 2.10223 R25 2.64158 0.00184 0.00000 0.00274 0.00248 2.64407 R26 2.30823 0.00271 0.00000 -0.00316 -0.00316 2.30507 A1 2.04185 0.00397 0.00000 0.01528 0.01464 2.05648 A2 2.11519 -0.00169 0.00000 -0.01058 -0.01018 2.10501 A3 2.11115 -0.00231 0.00000 -0.00386 -0.00361 2.10754 A4 2.04203 0.00104 0.00000 0.00823 0.00767 2.04970 A5 2.05065 -0.00103 0.00000 0.01521 0.01465 2.06529 A6 1.74735 -0.00101 0.00000 -0.02713 -0.02524 1.72210 A7 2.01442 -0.00152 0.00000 0.00857 0.00843 2.02285 A8 1.75598 0.00222 0.00000 -0.01716 -0.02010 1.73587 A9 1.76914 0.00132 0.00000 -0.00790 -0.00709 1.76205 A10 1.92822 0.00483 0.00000 0.03126 0.03012 1.95834 A11 1.94802 0.00055 0.00000 -0.01293 -0.01263 1.93539 A12 1.89341 -0.00252 0.00000 -0.01917 -0.01868 1.87474 A13 1.89914 -0.00356 0.00000 0.00164 0.00233 1.90147 A14 1.92791 0.00048 0.00000 -0.00480 -0.00440 1.92352 A15 1.86637 0.00009 0.00000 0.00281 0.00189 1.86826 A16 2.01250 -0.00574 0.00000 -0.01224 -0.01346 1.99904 A17 1.86517 0.00101 0.00000 0.02512 0.02826 1.89344 A18 1.89655 0.00375 0.00000 0.06350 0.06258 1.95913 A19 1.88644 0.00312 0.00000 0.02270 0.02021 1.90664 A20 1.89744 0.00096 0.00000 -0.03369 -0.03263 1.86481 A21 1.90347 -0.00319 0.00000 -0.06996 -0.07027 1.83320 A22 2.14065 -0.00263 0.00000 -0.01098 -0.01178 2.12887 A23 2.01736 0.00194 0.00000 0.00192 0.00185 2.01921 A24 2.10210 -0.00014 0.00000 0.00017 0.00025 2.10235 A25 2.08061 -0.00458 0.00000 -0.00879 -0.00952 2.07109 A26 2.09048 0.00188 0.00000 0.00651 0.00673 2.09721 A27 2.10428 0.00253 0.00000 -0.00069 -0.00054 2.10374 A28 1.60367 0.00303 0.00000 0.05998 0.06011 1.66379 A29 1.86159 -0.00623 0.00000 -0.06407 -0.06823 1.79336 A30 1.90834 0.00032 0.00000 0.00144 0.00159 1.90993 A31 2.36048 -0.00117 0.00000 -0.00465 -0.00476 2.35572 A32 2.01329 0.00087 0.00000 0.00382 0.00372 2.01700 A33 1.87057 0.00247 0.00000 0.02246 0.02175 1.89232 A34 2.12652 -0.00326 0.00000 -0.01011 -0.00918 2.11734 A35 2.25769 -0.00027 0.00000 -0.02972 -0.03249 2.22520 A36 1.96419 -0.00075 0.00000 -0.03625 -0.03790 1.92629 A37 1.77148 0.00015 0.00000 0.01371 0.01648 1.78795 A38 1.64917 0.00187 0.00000 -0.03862 -0.03857 1.61060 A39 1.83134 0.00191 0.00000 0.01051 0.01053 1.84187 A40 2.14138 -0.00149 0.00000 0.04088 0.04022 2.18159 A41 2.06477 -0.00152 0.00000 -0.00645 -0.00791 2.05686 A42 1.93149 -0.00557 0.00000 -0.03266 -0.03273 1.89876 A43 2.32201 0.00319 0.00000 0.01490 0.01485 2.33686 A44 2.02797 0.00243 0.00000 0.01887 0.01883 2.04680 A45 1.88125 0.00095 0.00000 0.00078 0.00045 1.88170 A46 1.91277 -0.00081 0.00000 0.06912 0.06371 1.97648 A47 1.79248 -0.00737 0.00000 -0.03672 -0.03749 1.75499 D1 -0.72829 -0.00352 0.00000 0.05144 0.05246 -0.67583 D2 3.04298 -0.00058 0.00000 -0.00224 -0.00209 3.04088 D3 1.14805 -0.00115 0.00000 0.01811 0.01665 1.16469 D4 2.59684 -0.00313 0.00000 0.04661 0.04754 2.64438 D5 0.08493 -0.00019 0.00000 -0.00706 -0.00702 0.07791 D6 -1.81000 -0.00076 0.00000 0.01329 0.01172 -1.79828 D7 0.11636 -0.00246 0.00000 -0.04793 -0.04863 0.06773 D8 -2.89200 -0.00114 0.00000 -0.02264 -0.02289 -2.91489 D9 3.07486 -0.00278 0.00000 -0.04388 -0.04443 3.03043 D10 0.06650 -0.00146 0.00000 -0.01859 -0.01869 0.04781 D11 0.78646 0.00352 0.00000 -0.07037 -0.07068 0.71579 D12 2.90204 0.00269 0.00000 -0.05547 -0.05551 2.84653 D13 -1.32920 0.00156 0.00000 -0.07149 -0.07158 -1.40078 D14 -2.97185 0.00078 0.00000 -0.01542 -0.01520 -2.98705 D15 -0.85627 -0.00004 0.00000 -0.00052 -0.00003 -0.85631 D16 1.19568 -0.00117 0.00000 -0.01654 -0.01611 1.17957 D17 -1.08483 0.00303 0.00000 -0.03121 -0.03183 -1.11666 D18 1.03075 0.00220 0.00000 -0.01631 -0.01666 1.01408 D19 3.08270 0.00107 0.00000 -0.03233 -0.03274 3.04996 D20 -0.94910 -0.00339 0.00000 -0.04086 -0.04011 -0.98922 D21 0.99968 -0.00141 0.00000 -0.03546 -0.03434 0.96534 D22 3.09558 -0.00244 0.00000 -0.05016 -0.05016 3.04542 D23 1.14829 -0.00192 0.00000 -0.04620 -0.04547 1.10283 D24 3.09708 0.00007 0.00000 -0.04080 -0.03969 3.05738 D25 -1.09021 -0.00096 0.00000 -0.05550 -0.05551 -1.14572 D26 -3.05994 -0.00238 0.00000 -0.04531 -0.04518 -3.10512 D27 -1.11116 -0.00040 0.00000 -0.03991 -0.03941 -1.15056 D28 0.98474 -0.00142 0.00000 -0.05460 -0.05523 0.92952 D29 -0.27773 0.00006 0.00000 0.08299 0.08274 -0.19499 D30 1.81918 0.00118 0.00000 0.12234 0.12067 1.93985 D31 -2.41227 -0.00009 0.00000 0.08653 0.08677 -2.32551 D32 -2.42207 -0.00138 0.00000 0.07781 0.07714 -2.34493 D33 -0.32515 -0.00027 0.00000 0.11716 0.11506 -0.21009 D34 1.72658 -0.00153 0.00000 0.08135 0.08116 1.80774 D35 1.81732 0.00034 0.00000 0.07618 0.07599 1.89331 D36 -2.36895 0.00146 0.00000 0.11553 0.11392 -2.25503 D37 -0.31722 0.00020 0.00000 0.07972 0.08002 -0.23720 D38 -0.56195 -0.00127 0.00000 0.01512 0.01489 -0.54706 D39 1.57043 0.00273 0.00000 0.04713 0.04610 1.61653 D40 -2.63012 0.00142 0.00000 0.04390 0.04320 -2.58692 D41 -0.29455 -0.00467 0.00000 -0.09454 -0.09284 -0.38739 D42 3.07566 -0.00064 0.00000 -0.05135 -0.05015 3.02551 D43 -2.37978 -0.00455 0.00000 -0.13533 -0.13526 -2.51504 D44 0.99043 -0.00052 0.00000 -0.09214 -0.09257 0.89786 D45 1.83951 -0.00303 0.00000 -0.04605 -0.04580 1.79371 D46 -1.07346 0.00100 0.00000 -0.00285 -0.00311 -1.07657 D47 -1.75678 0.00288 0.00000 0.11361 0.11078 -1.64600 D48 0.41921 -0.00157 0.00000 0.12756 0.12491 0.54412 D49 2.47924 -0.00043 0.00000 0.06141 0.05987 2.53910 D50 0.41094 0.00391 0.00000 0.06960 0.06949 0.48043 D51 -2.86496 0.00252 0.00000 0.04466 0.04421 -2.82075 D52 -2.97002 -0.00007 0.00000 0.02450 0.02491 -2.94511 D53 0.03726 -0.00146 0.00000 -0.00044 -0.00037 0.03689 D54 -0.22228 0.00263 0.00000 -0.07916 -0.08004 -0.30232 D55 0.73987 -0.00211 0.00000 -0.20381 -0.20152 0.53835 D56 0.05610 -0.00095 0.00000 -0.03586 -0.03715 0.01895 D57 -2.85372 0.00320 0.00000 0.03749 0.03694 -2.81678 D58 -3.13966 -0.00035 0.00000 -0.02039 -0.02083 3.12269 D59 0.23370 0.00380 0.00000 0.05296 0.05326 0.28696 D60 -0.05502 0.00138 0.00000 0.04283 0.04340 -0.01162 D61 3.12877 0.00098 0.00000 0.03106 0.03089 -3.12353 D62 1.87742 0.00104 0.00000 0.02143 0.02464 1.90206 D63 -0.03393 0.00017 0.00000 0.01542 0.01645 -0.01748 D64 -2.45910 0.00193 0.00000 -0.03417 -0.03420 -2.49330 D65 -1.51930 -0.00402 0.00000 -0.05491 -0.05043 -1.56973 D66 2.85253 -0.00489 0.00000 -0.06092 -0.05862 2.79391 D67 0.42737 -0.00313 0.00000 -0.11051 -0.10927 0.31809 D68 -2.63291 -0.00071 0.00000 0.10931 0.11628 -2.51662 D69 0.79647 0.00421 0.00000 0.19203 0.19685 0.99331 D70 -2.04637 0.00071 0.00000 0.04056 0.04054 -2.00583 D71 1.02810 0.00166 0.00000 0.06242 0.06304 1.09115 D72 0.00138 0.00064 0.00000 0.01017 0.00947 0.01085 D73 3.07585 0.00159 0.00000 0.03202 0.03197 3.10782 D74 2.46437 -0.00110 0.00000 0.08005 0.07880 2.54317 D75 -0.74435 -0.00015 0.00000 0.10191 0.10130 -0.64304 D76 0.63736 -0.00353 0.00000 0.03522 0.03354 0.67090 D77 -1.46546 -0.00334 0.00000 0.09290 0.09533 -1.37013 D78 2.48092 -0.00262 0.00000 0.02717 0.02889 2.50981 D79 0.03345 -0.00133 0.00000 -0.03315 -0.03274 0.00071 D80 -3.05348 -0.00220 0.00000 -0.05119 -0.05123 -3.10471 Item Value Threshold Converged? Maximum Force 0.026376 0.000450 NO RMS Force 0.004697 0.000300 NO Maximum Displacement 0.199404 0.001800 NO RMS Displacement 0.053352 0.001200 NO Predicted change in Energy=-1.107243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575934 2.395519 0.641712 2 6 0 0.695185 3.006224 0.564496 3 6 0 1.734600 2.572686 1.562629 4 6 0 1.717250 1.061566 1.795562 5 6 0 0.554090 0.368676 1.222096 6 6 0 -0.627145 1.031014 0.939333 7 1 0 2.748379 2.874223 1.233394 8 1 0 0.751903 4.061293 0.234750 9 1 0 -1.476143 2.932907 0.310929 10 1 0 2.673087 0.617036 1.358293 11 1 0 1.746894 0.798109 2.891689 12 1 0 0.577849 -0.731389 1.278374 13 1 0 -1.564295 0.469425 0.801414 14 1 0 1.525063 3.116462 2.524462 15 6 0 0.273483 0.136310 -1.688525 16 6 0 1.339171 0.699701 -0.837252 17 6 0 1.371627 2.080875 -1.027957 18 6 0 0.283947 2.377654 -2.069985 19 8 0 -0.337777 1.176179 -2.427232 20 1 0 2.117633 0.074238 -0.424165 21 1 0 2.295373 2.700353 -1.050087 22 8 0 -0.140896 3.400424 -2.581200 23 8 0 -0.152583 -0.987147 -1.908156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412326 0.000000 3 C 2.493601 1.504862 0.000000 4 C 2.893008 2.518300 1.529066 0.000000 5 C 2.392047 2.721948 2.523337 1.470341 0.000000 6 C 1.397524 2.406348 2.888441 2.496046 1.383460 7 H 3.410323 2.163436 1.107731 2.159858 3.330585 8 H 2.168772 1.106852 2.223715 3.516589 3.827454 9 H 1.099354 2.187312 3.464879 3.987958 3.395194 10 H 3.772615 3.201629 2.178779 1.141242 2.137845 11 H 3.606889 3.376046 2.217132 1.127733 2.096363 12 H 3.393244 3.806985 3.512234 2.186413 1.101760 13 H 2.170760 3.405396 3.985707 3.479583 2.162100 14 H 2.911820 2.131271 1.124598 2.188796 3.192064 15 C 3.354928 3.672920 4.317499 3.883224 2.933334 16 C 2.954786 2.774827 3.069832 2.684325 2.228642 17 C 2.584528 1.962078 2.661723 3.021707 2.943252 18 C 2.844822 2.739472 3.916417 4.327690 3.866104 19 O 3.310880 3.656024 4.707863 4.697687 3.842536 20 H 3.712108 3.405489 3.215014 2.462177 2.289440 21 H 3.346567 2.293695 2.675266 3.334302 3.692100 22 O 3.403859 3.278694 4.623198 5.298964 4.913203 23 O 4.257168 4.772811 5.317915 4.627205 3.483693 6 7 8 9 10 6 C 0.000000 7 H 3.857208 0.000000 8 H 3.403057 2.528309 0.000000 9 H 2.175519 4.324462 2.498649 0.000000 10 H 3.352377 2.261893 4.100757 4.865833 0.000000 11 H 3.082531 2.839571 4.324084 4.648188 1.800534 12 H 2.161717 4.208760 4.908080 4.310672 2.492921 13 H 1.101206 4.956694 4.311310 2.513382 4.276366 14 H 3.390239 1.795004 2.594854 3.733719 2.987480 15 C 2.918435 4.707323 4.396972 3.857455 3.907978 16 C 2.670659 3.316925 3.576923 3.772468 2.570328 17 C 2.994583 2.763794 2.429103 3.260117 3.087202 18 C 3.420456 4.151183 2.892305 3.012469 4.534407 19 O 3.382096 5.080147 4.073995 3.446664 4.869101 20 H 3.210663 3.314402 4.265677 4.650546 1.944304 21 H 3.909680 2.334465 2.425956 4.016314 3.206738 22 O 4.271381 4.814139 3.027113 3.219606 5.584385 23 O 3.522269 5.761518 5.558497 4.694994 4.607331 11 12 13 14 15 11 H 0.000000 12 H 2.511735 0.000000 13 H 3.929536 2.501644 0.000000 14 H 2.357716 4.154023 4.418125 0.000000 15 C 4.856674 3.106128 3.112586 5.310087 0.000000 16 C 3.752456 2.665240 3.341911 4.144444 1.475725 17 C 4.141249 3.722643 3.816151 3.703467 2.328863 18 C 5.408640 4.578649 3.911811 4.816135 2.273597 19 O 5.725357 4.267166 3.525338 5.635082 1.414445 20 H 3.414137 2.432819 3.900617 4.277929 2.236816 21 H 4.411004 4.488705 4.827228 3.680207 3.327155 22 O 6.347308 5.699542 4.696690 5.378090 3.409255 23 O 5.462020 3.279163 3.384716 6.269147 1.221444 16 17 18 19 20 16 C 0.000000 17 C 1.394656 0.000000 18 C 2.334235 1.535235 0.000000 19 O 2.359496 2.387154 1.399181 0.000000 20 H 1.080671 2.224339 3.372959 3.354935 0.000000 21 H 2.227607 1.112453 2.278193 3.339628 2.705523 22 O 3.539189 2.538011 1.219792 2.238243 4.562595 23 O 2.493515 3.537050 3.396856 2.232425 2.912498 21 22 23 21 H 0.000000 22 O 2.961388 0.000000 23 O 4.508484 4.438908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785664 0.718560 1.404542 2 6 0 1.181383 1.366902 0.213860 3 6 0 2.387697 0.823875 -0.503453 4 6 0 2.410797 -0.704932 -0.519544 5 6 0 1.424317 -1.339866 0.366806 6 6 0 0.877895 -0.675172 1.450119 7 1 0 2.427430 1.195169 -1.546348 8 1 0 1.021398 2.459091 0.132318 9 1 0 0.264649 1.273693 2.197605 10 1 0 2.236414 -1.058209 -1.590628 11 1 0 3.420229 -1.119752 -0.235373 12 1 0 1.345500 -2.435853 0.286345 13 1 0 0.388317 -1.235826 2.261682 14 1 0 3.299016 1.220667 0.022642 15 6 0 -1.436167 -1.165892 -0.259143 16 6 0 -0.234105 -0.700898 -0.977887 17 6 0 -0.229178 0.693737 -0.972277 18 6 0 -1.509046 1.106370 -0.231589 19 8 0 -2.189331 -0.048339 0.170364 20 1 0 0.315903 -1.357989 -1.636348 21 1 0 0.112675 1.333943 -1.815381 22 8 0 -1.992470 2.179708 0.088003 23 8 0 -1.916583 -2.257747 0.003494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2716260 0.8605514 0.6493708 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 469.4344713352 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.002472 -0.000160 -0.021036 Ang= 2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459425200266E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.002534483 -0.008491980 0.003138973 2 6 0.004024557 -0.006736321 -0.004006975 3 6 -0.011854289 -0.006968239 0.002012149 4 6 0.018886657 0.003792985 0.007332520 5 6 0.002079317 -0.007527888 -0.014728194 6 6 -0.013505753 0.016452804 -0.001320213 7 1 0.007038553 0.003604776 -0.003375776 8 1 0.000634867 -0.001173338 0.000830026 9 1 -0.000025437 0.000145113 -0.000033073 10 1 -0.005803306 0.003540688 0.006191390 11 1 0.000478498 0.006249441 0.000111787 12 1 -0.001246286 -0.001434048 -0.000434922 13 1 -0.000618602 0.000491814 0.001649287 14 1 -0.000023709 -0.001461578 0.000446832 15 6 -0.000045541 -0.003802522 -0.005146177 16 6 -0.007754191 -0.024779205 0.013456079 17 6 -0.008243314 0.042906993 -0.011956681 18 6 0.012033508 -0.001649182 0.014517802 19 8 0.001306442 0.000479430 0.001527088 20 1 0.010263130 -0.006451166 -0.008066245 21 1 -0.006233489 -0.006293949 -0.002244253 22 8 0.001972776 -0.001175061 -0.000673190 23 8 -0.000829909 0.000280435 0.000771767 ------------------------------------------------------------------- Cartesian Forces: Max 0.042906993 RMS 0.008797030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026702446 RMS 0.004014627 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 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 --- -0.07137 -0.00941 -0.00794 0.00341 0.00638 Eigenvalues --- 0.00755 0.01066 0.01223 0.01352 0.01527 Eigenvalues --- 0.01641 0.01992 0.02088 0.02234 0.02520 Eigenvalues --- 0.02974 0.03225 0.03349 0.03712 0.03844 Eigenvalues --- 0.04136 0.04490 0.04592 0.04764 0.05295 Eigenvalues --- 0.05715 0.06034 0.07757 0.08809 0.08934 Eigenvalues --- 0.09956 0.10673 0.11102 0.11288 0.12675 Eigenvalues --- 0.14830 0.15720 0.16579 0.18115 0.20422 Eigenvalues --- 0.22130 0.23085 0.24696 0.26754 0.27493 Eigenvalues --- 0.29176 0.31599 0.32671 0.35328 0.35993 Eigenvalues --- 0.36323 0.36567 0.36876 0.44400 0.48425 Eigenvalues --- 0.53785 0.55473 0.64576 0.66859 0.73727 Eigenvalues --- 0.89272 1.17706 1.18711 Eigenvectors required to have negative eigenvalues: R6 R17 D1 D75 D4 1 0.53185 0.21149 0.18672 0.17511 0.16125 D74 D65 D11 D66 D43 1 0.15944 0.15549 -0.15486 0.15294 0.14553 RFO step: Lambda0=3.681395186D-03 Lambda=-1.95434734D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.04088540 RMS(Int)= 0.00209564 Iteration 2 RMS(Cart)= 0.00265548 RMS(Int)= 0.00097246 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00097244 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66891 0.00212 0.00000 -0.02028 -0.02025 2.64866 R2 2.64094 -0.01249 0.00000 -0.01896 -0.01956 2.62138 R3 2.07748 0.00010 0.00000 0.00189 0.00189 2.07937 R4 2.84378 -0.00142 0.00000 -0.02469 -0.02386 2.81992 R5 2.09165 -0.00133 0.00000 -0.00867 -0.00867 2.08297 R6 3.70779 -0.00375 0.00000 0.16981 0.16949 3.87728 R7 2.88952 -0.00501 0.00000 -0.00724 -0.00660 2.88292 R8 2.09331 0.00764 0.00000 0.03132 0.03162 2.12493 R9 2.12518 -0.00032 0.00000 0.00366 0.00366 2.12884 R10 2.77854 0.01582 0.00000 0.03029 0.02979 2.80833 R11 2.15664 -0.00480 0.00000 -0.04241 -0.04287 2.11376 R12 2.13111 -0.00134 0.00000 0.00247 0.00247 2.13358 R13 2.61436 0.01225 0.00000 0.00655 0.00594 2.62029 R14 2.08202 0.00138 0.00000 -0.00075 -0.00075 2.08127 R15 2.08098 0.00007 0.00000 0.00064 0.00064 2.08162 R16 4.41150 -0.00222 0.00000 0.00122 0.00156 4.41306 R17 3.67420 0.00383 0.00000 0.10303 0.10303 3.77723 R18 2.78872 0.00070 0.00000 0.00652 0.00629 2.79501 R19 2.67291 0.00128 0.00000 -0.00535 -0.00490 2.66801 R20 2.30820 -0.00011 0.00000 -0.00185 -0.00185 2.30634 R21 2.63552 0.02670 0.00000 0.05862 0.05795 2.69346 R22 2.04217 0.00587 0.00000 0.02988 0.03022 2.07239 R23 2.90117 -0.02009 0.00000 -0.10295 -0.10308 2.79810 R24 2.10223 -0.00853 0.00000 -0.02388 -0.02392 2.07831 R25 2.64407 0.00328 0.00000 0.01572 0.01625 2.66032 R26 2.30507 -0.00139 0.00000 0.00168 0.00168 2.30676 A1 2.05648 0.00261 0.00000 0.00268 0.00268 2.05917 A2 2.10501 -0.00117 0.00000 -0.00061 -0.00056 2.10445 A3 2.10754 -0.00139 0.00000 -0.00266 -0.00284 2.10470 A4 2.04970 0.00117 0.00000 0.02823 0.02701 2.07671 A5 2.06529 -0.00217 0.00000 0.02134 0.01922 2.08451 A6 1.72210 0.00283 0.00000 -0.03297 -0.03248 1.68963 A7 2.02285 0.00005 0.00000 0.00075 -0.00038 2.02248 A8 1.73587 -0.00072 0.00000 -0.02459 -0.02483 1.71104 A9 1.76205 -0.00044 0.00000 -0.03194 -0.03147 1.73058 A10 1.95834 0.00272 0.00000 0.01954 0.01800 1.97634 A11 1.93539 -0.00102 0.00000 -0.01322 -0.01287 1.92252 A12 1.87474 -0.00034 0.00000 0.00153 0.00191 1.87665 A13 1.90147 -0.00045 0.00000 0.00226 0.00289 1.90436 A14 1.92352 -0.00151 0.00000 -0.00260 -0.00237 1.92115 A15 1.86826 0.00048 0.00000 -0.00893 -0.00911 1.85915 A16 1.99904 -0.00433 0.00000 -0.01622 -0.01667 1.98237 A17 1.89344 0.00314 0.00000 0.03635 0.03640 1.92983 A18 1.95913 -0.00368 0.00000 -0.05268 -0.05147 1.90765 A19 1.90664 0.00097 0.00000 -0.03527 -0.03487 1.87178 A20 1.86481 0.00487 0.00000 0.04905 0.04800 1.91281 A21 1.83320 -0.00063 0.00000 0.02093 0.02170 1.85490 A22 2.12887 -0.00204 0.00000 -0.01085 -0.01144 2.11743 A23 2.01921 0.00231 0.00000 0.00826 0.00806 2.02727 A24 2.10235 -0.00088 0.00000 -0.00672 -0.00673 2.09562 A25 2.07109 -0.00147 0.00000 0.00348 0.00292 2.07401 A26 2.09721 0.00045 0.00000 0.00061 0.00082 2.09804 A27 2.10374 0.00100 0.00000 -0.00507 -0.00482 2.09892 A28 1.66379 -0.00182 0.00000 0.03080 0.03105 1.69483 A29 1.79336 0.00482 0.00000 0.06056 0.05876 1.85212 A30 1.90993 -0.00431 0.00000 -0.01339 -0.01407 1.89587 A31 2.35572 0.00237 0.00000 0.00395 0.00429 2.36001 A32 2.01700 0.00196 0.00000 0.00954 0.00986 2.02686 A33 1.89232 -0.00399 0.00000 -0.01846 -0.01793 1.87439 A34 2.11734 0.00442 0.00000 0.00259 0.00391 2.12126 A35 2.22520 -0.00110 0.00000 -0.00097 -0.00438 2.22082 A36 1.92629 -0.00041 0.00000 -0.02238 -0.02328 1.90301 A37 1.78795 -0.00097 0.00000 -0.02571 -0.02560 1.76236 A38 1.61060 0.00287 0.00000 -0.01268 -0.01209 1.59851 A39 1.84187 0.00091 0.00000 0.01491 0.01482 1.85669 A40 2.18159 -0.00165 0.00000 0.00127 -0.00032 2.18127 A41 2.05686 -0.00048 0.00000 0.02411 0.02406 2.08092 A42 1.89876 0.00167 0.00000 0.00952 0.00884 1.90760 A43 2.33686 -0.00118 0.00000 0.01026 0.01039 2.34725 A44 2.04680 -0.00046 0.00000 -0.01863 -0.01852 2.02828 A45 1.88170 0.00573 0.00000 0.00798 0.00802 1.88973 A46 1.97648 -0.00745 0.00000 -0.07510 -0.07853 1.89795 A47 1.75499 0.00073 0.00000 0.00046 -0.00063 1.75436 D1 -0.67583 -0.00147 0.00000 0.05525 0.05515 -0.62068 D2 3.04088 0.00018 0.00000 -0.03504 -0.03681 3.00407 D3 1.16469 -0.00031 0.00000 0.01593 0.01451 1.17920 D4 2.64438 -0.00167 0.00000 0.05923 0.05987 2.70425 D5 0.07791 -0.00002 0.00000 -0.03107 -0.03209 0.04582 D6 -1.79828 -0.00051 0.00000 0.01990 0.01923 -1.77906 D7 0.06773 -0.00125 0.00000 -0.04214 -0.04221 0.02552 D8 -2.91489 -0.00117 0.00000 -0.03472 -0.03426 -2.94915 D9 3.03043 -0.00102 0.00000 -0.04590 -0.04669 2.98374 D10 0.04781 -0.00094 0.00000 -0.03848 -0.03874 0.00907 D11 0.71579 0.00201 0.00000 -0.06992 -0.07075 0.64504 D12 2.84653 0.00262 0.00000 -0.06273 -0.06369 2.78284 D13 -1.40078 0.00243 0.00000 -0.07972 -0.08036 -1.48114 D14 -2.98705 -0.00035 0.00000 0.02466 0.02405 -2.96300 D15 -0.85631 0.00026 0.00000 0.03184 0.03111 -0.82520 D16 1.17957 0.00008 0.00000 0.01486 0.01444 1.19401 D17 -1.11666 -0.00125 0.00000 -0.02584 -0.02587 -1.14253 D18 1.01408 -0.00064 0.00000 -0.01866 -0.01882 0.99527 D19 3.04996 -0.00082 0.00000 -0.03565 -0.03549 3.01447 D20 -0.98922 -0.00308 0.00000 -0.04875 -0.05024 -1.03946 D21 0.96534 -0.00268 0.00000 -0.05309 -0.05414 0.91120 D22 3.04542 -0.00255 0.00000 -0.03590 -0.03641 3.00901 D23 1.10283 -0.00125 0.00000 -0.03502 -0.03660 1.06622 D24 3.05738 -0.00085 0.00000 -0.03937 -0.04050 3.01689 D25 -1.14572 -0.00072 0.00000 -0.02217 -0.02277 -1.16849 D26 -3.10512 -0.00155 0.00000 -0.05142 -0.05261 3.12546 D27 -1.15056 -0.00115 0.00000 -0.05576 -0.05650 -1.20706 D28 0.92952 -0.00102 0.00000 -0.03856 -0.03877 0.89074 D29 -0.19499 0.00007 0.00000 0.07544 0.07527 -0.11972 D30 1.93985 0.00072 0.00000 0.04599 0.04561 1.98546 D31 -2.32551 -0.00021 0.00000 0.06399 0.06383 -2.26167 D32 -2.34493 -0.00016 0.00000 0.07746 0.07735 -2.26758 D33 -0.21009 0.00050 0.00000 0.04801 0.04769 -0.16240 D34 1.80774 -0.00043 0.00000 0.06600 0.06591 1.87365 D35 1.89331 0.00040 0.00000 0.08843 0.08803 1.98134 D36 -2.25503 0.00105 0.00000 0.05898 0.05837 -2.19666 D37 -0.23720 0.00012 0.00000 0.07698 0.07660 -0.16061 D38 -0.54706 -0.00082 0.00000 -0.01205 -0.01222 -0.55928 D39 1.61653 0.00162 0.00000 0.00532 0.00383 1.62035 D40 -2.58692 -0.00014 0.00000 -0.00158 -0.00255 -2.58947 D41 -0.38739 -0.00092 0.00000 -0.05914 -0.05912 -0.44650 D42 3.02551 0.00162 0.00000 -0.02056 -0.02012 3.00539 D43 -2.51504 -0.00273 0.00000 -0.06851 -0.06905 -2.58409 D44 0.89786 -0.00019 0.00000 -0.02992 -0.03005 0.86781 D45 1.79371 -0.00494 0.00000 -0.10093 -0.10111 1.69260 D46 -1.07657 -0.00240 0.00000 -0.06235 -0.06211 -1.13868 D47 -1.64600 -0.00243 0.00000 0.05192 0.05577 -1.59022 D48 0.54412 -0.00510 0.00000 0.03267 0.03556 0.57968 D49 2.53910 0.00063 0.00000 0.08378 0.08541 2.62451 D50 0.48043 0.00174 0.00000 0.04165 0.04232 0.52275 D51 -2.82075 0.00161 0.00000 0.03474 0.03490 -2.78585 D52 -2.94511 -0.00044 0.00000 0.00348 0.00402 -2.94110 D53 0.03689 -0.00057 0.00000 -0.00342 -0.00341 0.03349 D54 -0.30232 0.00122 0.00000 -0.03359 -0.03354 -0.33587 D55 0.53835 -0.00417 0.00000 -0.14847 -0.14636 0.39198 D56 0.01895 -0.00060 0.00000 -0.03588 -0.03533 -0.01637 D57 -2.81678 0.00185 0.00000 0.01620 0.01739 -2.79938 D58 3.12269 -0.00022 0.00000 -0.03207 -0.03226 3.09043 D59 0.28696 0.00223 0.00000 0.02001 0.02046 0.30742 D60 -0.01162 0.00058 0.00000 0.04059 0.04037 0.02875 D61 -3.12353 0.00024 0.00000 0.03762 0.03797 -3.08555 D62 1.90206 -0.00068 0.00000 -0.01615 -0.01655 1.88551 D63 -0.01748 0.00016 0.00000 0.01566 0.01560 -0.00188 D64 -2.49330 0.00188 0.00000 -0.05194 -0.05276 -2.54605 D65 -1.56973 -0.00213 0.00000 -0.07189 -0.07153 -1.64126 D66 2.79391 -0.00129 0.00000 -0.04007 -0.03939 2.75452 D67 0.31809 0.00043 0.00000 -0.10767 -0.10774 0.21035 D68 -2.51662 -0.00243 0.00000 0.10019 0.09648 -2.42014 D69 0.99331 0.00075 0.00000 0.16593 0.16234 1.15566 D70 -2.00583 0.00070 0.00000 0.03862 0.03961 -1.96622 D71 1.09115 0.00176 0.00000 0.07163 0.07216 1.16331 D72 0.01085 0.00019 0.00000 0.00889 0.00882 0.01967 D73 3.10782 0.00126 0.00000 0.04191 0.04138 -3.13399 D74 2.54317 -0.00196 0.00000 0.06069 0.06167 2.60484 D75 -0.64304 -0.00090 0.00000 0.09371 0.09422 -0.54882 D76 0.67090 0.00038 0.00000 0.00704 0.00686 0.67776 D77 -1.37013 -0.00075 0.00000 0.04550 0.04632 -1.32381 D78 2.50981 0.00079 0.00000 -0.02501 -0.02530 2.48451 D79 0.00071 -0.00053 0.00000 -0.03062 -0.03085 -0.03014 D80 -3.10471 -0.00136 0.00000 -0.05808 -0.05743 3.12104 Item Value Threshold Converged? Maximum Force 0.026702 0.000450 NO RMS Force 0.004015 0.000300 NO Maximum Displacement 0.180497 0.001800 NO RMS Displacement 0.041665 0.001200 NO Predicted change in Energy=-9.186489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579847 2.413830 0.641645 2 6 0 0.678732 3.030203 0.617638 3 6 0 1.730129 2.564805 1.568816 4 6 0 1.706469 1.057277 1.801573 5 6 0 0.548288 0.375837 1.166939 6 6 0 -0.633381 1.053513 0.907953 7 1 0 2.748426 2.864046 1.197398 8 1 0 0.763089 4.076596 0.281591 9 1 0 -1.472914 2.950828 0.288311 10 1 0 2.634074 0.582258 1.395288 11 1 0 1.705435 0.851040 2.911620 12 1 0 0.558610 -0.725155 1.193496 13 1 0 -1.571768 0.496124 0.759128 14 1 0 1.571601 3.108900 2.542421 15 6 0 0.284468 0.106029 -1.657702 16 6 0 1.378604 0.681068 -0.845424 17 6 0 1.378336 2.089207 -1.066058 18 6 0 0.278620 2.362328 -2.019193 19 8 0 -0.373212 1.155355 -2.335712 20 1 0 2.213148 0.065262 -0.489079 21 1 0 2.275867 2.724514 -1.085322 22 8 0 -0.162553 3.368819 -2.550616 23 8 0 -0.129457 -1.020346 -1.880137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401611 0.000000 3 C 2.493678 1.492237 0.000000 4 C 2.900502 2.519996 1.525574 0.000000 5 C 2.387894 2.713744 2.519888 1.486105 0.000000 6 C 1.387173 2.390236 2.882174 2.504690 1.386600 7 H 3.404256 2.155774 1.124466 2.171431 3.321554 8 H 2.167466 1.102263 2.208536 3.509502 3.811247 9 H 1.100355 2.178150 3.471051 3.997996 3.389369 10 H 3.775172 3.228086 2.185800 1.118554 2.108378 11 H 3.580170 3.326443 2.177320 1.129043 2.146793 12 H 3.384354 3.801152 3.512429 2.205540 1.101360 13 H 2.162246 3.392098 3.979644 3.485459 2.162271 14 H 2.953777 2.123252 1.126534 2.185452 3.226260 15 C 3.370457 3.726045 4.306499 3.859216 2.849735 16 C 3.008216 2.854611 3.082302 2.693626 2.198225 17 C 2.618417 2.051767 2.700465 3.065266 2.934432 18 C 2.796368 2.749368 3.875782 4.282542 3.764346 19 O 3.238998 3.652932 4.653593 4.631611 3.704777 20 H 3.820357 3.517119 3.273523 2.547137 2.368672 21 H 3.351722 2.354646 2.714366 3.382020 3.684222 22 O 3.358075 3.295490 4.604172 5.270486 4.825293 23 O 4.284366 4.826903 5.310992 4.608919 3.419551 6 7 8 9 10 6 C 0.000000 7 H 3.846873 0.000000 8 H 3.388435 2.500109 0.000000 9 H 2.165312 4.318991 2.503419 0.000000 10 H 3.337041 2.293206 4.117197 4.868560 0.000000 11 H 3.086380 2.842284 4.267234 4.625231 1.798298 12 H 2.160101 4.204483 4.891850 4.296429 2.461219 13 H 1.101545 4.946030 4.301091 2.501403 4.254554 14 H 3.429001 1.803873 2.588722 3.791447 2.971310 15 C 2.884919 4.672189 4.444698 3.868880 3.881777 16 C 2.694648 3.288606 3.630239 3.816846 2.570361 17 C 3.002730 2.756947 2.478790 3.272052 3.147379 18 C 3.333606 4.086334 2.909817 2.956142 4.513922 19 O 3.255675 5.014690 4.083516 3.364307 4.826237 20 H 3.321305 3.311181 4.334444 4.745300 1.998825 21 H 3.902450 2.335293 2.446442 3.998930 3.297120 22 O 4.188558 4.772442 3.062540 3.154562 5.581774 23 O 3.511164 5.730788 5.607898 4.719879 4.575352 11 12 13 14 15 11 H 0.000000 12 H 2.598374 0.000000 13 H 3.936909 2.493734 0.000000 14 H 2.291757 4.188762 4.459541 0.000000 15 C 4.842819 2.982507 3.072272 5.321182 0.000000 16 C 3.775061 2.609032 3.363553 4.172422 1.479054 17 C 4.178752 3.701103 3.817372 3.754763 2.340852 18 C 5.350954 4.464562 3.824359 4.799739 2.285081 19 O 5.652245 4.106083 3.383660 5.603107 1.411852 20 H 3.527034 2.488637 4.008647 4.343421 2.255471 21 H 4.450937 4.476851 4.813732 3.715409 3.339125 22 O 6.297985 5.594557 4.603550 5.386453 3.412173 23 O 5.461671 3.163509 3.368332 6.285164 1.220463 16 17 18 19 20 16 C 0.000000 17 C 1.425319 0.000000 18 C 2.326872 1.480688 0.000000 19 O 2.348354 2.356272 1.407783 0.000000 20 H 1.096660 2.264104 3.370484 3.359704 0.000000 21 H 2.244616 1.099795 2.234343 3.323154 2.725997 22 O 3.536503 2.493122 1.220684 2.233827 4.561511 23 O 2.497937 3.550420 3.410036 2.236211 2.932812 21 22 23 21 H 0.000000 22 O 2.916866 0.000000 23 O 4.521204 4.440203 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797440 0.745271 1.392143 2 6 0 1.268436 1.350175 0.218786 3 6 0 2.411922 0.725167 -0.508245 4 6 0 2.377898 -0.799866 -0.486051 5 6 0 1.311306 -1.358116 0.385295 6 6 0 0.809349 -0.640183 1.460131 7 1 0 2.431215 1.077490 -1.575915 8 1 0 1.149987 2.437851 0.084934 9 1 0 0.274602 1.338972 2.156956 10 1 0 2.210643 -1.204282 -1.515438 11 1 0 3.383044 -1.190735 -0.151924 12 1 0 1.160846 -2.447797 0.330963 13 1 0 0.286274 -1.159435 2.278771 14 1 0 3.361806 1.097717 -0.030746 15 6 0 -1.458569 -1.145258 -0.249900 16 6 0 -0.262996 -0.721562 -1.010614 17 6 0 -0.241224 0.703591 -1.011094 18 6 0 -1.432831 1.139678 -0.247982 19 8 0 -2.128599 0.007024 0.215540 20 1 0 0.231582 -1.393135 -1.722684 21 1 0 0.124394 1.328263 -1.839138 22 8 0 -1.904920 2.223822 0.055055 23 8 0 -1.978828 -2.215632 0.020581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634873 0.8733232 0.6575970 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 470.1362498315 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.008822 0.001251 0.016244 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495308905913E-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 -0.004976055 0.002060101 0.000357834 2 6 0.005012337 -0.001635605 -0.005290111 3 6 0.002849854 -0.002006406 0.000526181 4 6 -0.000563421 0.002957594 0.005516912 5 6 0.008628214 -0.003680196 -0.006464928 6 6 -0.011755043 0.001193890 0.001126111 7 1 -0.001320175 0.000353491 0.000170951 8 1 -0.000192105 0.001230086 -0.000150816 9 1 -0.000302610 0.000659007 0.000536934 10 1 0.006326027 0.001102539 0.002479333 11 1 -0.001906955 0.000566082 -0.002780365 12 1 -0.000271245 -0.001007214 0.000467575 13 1 -0.000657622 0.000016755 0.000918788 14 1 -0.000033769 -0.001748230 -0.000310338 15 6 0.001931249 0.002959280 -0.003390275 16 6 -0.000321941 0.001516800 0.012845686 17 6 0.009358158 -0.003346142 0.009432805 18 6 -0.007224945 -0.000404504 -0.005453572 19 8 -0.001590759 -0.000463715 -0.002075941 20 1 -0.000293093 0.002342721 -0.008105104 21 1 -0.000794010 -0.002766046 0.000259599 22 8 -0.000526083 0.000875859 -0.001351000 23 8 -0.001376009 -0.000776147 0.000733741 ------------------------------------------------------------------- Cartesian Forces: Max 0.012845686 RMS 0.003864401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010663235 RMS 0.001845284 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 --- -0.07274 -0.00946 -0.00274 0.00361 0.00651 Eigenvalues --- 0.00800 0.01064 0.01276 0.01354 0.01541 Eigenvalues --- 0.01663 0.02032 0.02088 0.02241 0.02522 Eigenvalues --- 0.02965 0.03221 0.03354 0.03772 0.03931 Eigenvalues --- 0.04206 0.04468 0.04591 0.04757 0.05307 Eigenvalues --- 0.05745 0.06056 0.07859 0.08825 0.08962 Eigenvalues --- 0.10346 0.10953 0.11094 0.11294 0.12772 Eigenvalues --- 0.14888 0.15743 0.16585 0.18098 0.20826 Eigenvalues --- 0.22603 0.23113 0.24771 0.26829 0.28436 Eigenvalues --- 0.29904 0.31619 0.32881 0.35332 0.35984 Eigenvalues --- 0.36313 0.36568 0.36906 0.44435 0.48428 Eigenvalues --- 0.53569 0.55420 0.64598 0.66372 0.73739 Eigenvalues --- 0.88582 1.17715 1.18719 Eigenvectors required to have negative eigenvalues: R6 R17 D1 D75 D4 1 0.53351 0.21951 0.18950 0.17944 0.16466 D74 D11 D65 D66 A47 1 0.16229 -0.15894 0.15020 0.14871 0.14430 RFO step: Lambda0=6.104461141D-04 Lambda=-9.56576164D-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)= 0.06760595 RMS(Int)= 0.00428173 Iteration 2 RMS(Cart)= 0.00467335 RMS(Int)= 0.00141103 Iteration 3 RMS(Cart)= 0.00001896 RMS(Int)= 0.00141092 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00141092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64866 0.00576 0.00000 -0.00675 -0.00679 2.64187 R2 2.62138 0.00218 0.00000 0.01293 0.01307 2.63444 R3 2.07937 0.00039 0.00000 0.00167 0.00167 2.08104 R4 2.81992 0.00185 0.00000 0.04053 0.04104 2.86096 R5 2.08297 0.00120 0.00000 0.00292 0.00292 2.08589 R6 3.87728 -0.00247 0.00000 0.05296 0.05342 3.93070 R7 2.88292 -0.00293 0.00000 0.00330 0.00385 2.88677 R8 2.12493 -0.00139 0.00000 0.04411 0.04333 2.16826 R9 2.12884 -0.00111 0.00000 0.00035 0.00035 2.12919 R10 2.80833 0.00447 0.00000 -0.00484 -0.00490 2.80343 R11 2.11376 0.00316 0.00000 0.01358 0.01506 2.12882 R12 2.13358 -0.00284 0.00000 0.00289 0.00289 2.13647 R13 2.62029 0.01066 0.00000 0.02238 0.02256 2.64285 R14 2.08127 0.00102 0.00000 0.00278 0.00278 2.08405 R15 2.08162 0.00043 0.00000 -0.00170 -0.00170 2.07992 R16 4.41306 -0.00075 0.00000 -0.08188 -0.08441 4.32866 R17 3.77723 0.00128 0.00000 0.13823 0.14032 3.91755 R18 2.79501 0.00271 0.00000 0.02874 0.02877 2.82378 R19 2.66801 0.00067 0.00000 0.00142 0.00170 2.66971 R20 2.30634 0.00105 0.00000 0.00115 0.00115 2.30750 R21 2.69346 -0.00490 0.00000 -0.02837 -0.02935 2.66411 R22 2.07239 -0.00294 0.00000 -0.01769 -0.01802 2.05437 R23 2.79810 0.01064 0.00000 0.13910 0.13893 2.93702 R24 2.07831 -0.00224 0.00000 -0.04155 -0.04225 2.03606 R25 2.66032 -0.00048 0.00000 -0.00779 -0.00766 2.65267 R26 2.30676 0.00150 0.00000 -0.00313 -0.00313 2.30362 A1 2.05917 -0.00016 0.00000 0.00574 0.00517 2.06434 A2 2.10445 -0.00007 0.00000 -0.00259 -0.00230 2.10215 A3 2.10470 0.00023 0.00000 -0.00081 -0.00053 2.10417 A4 2.07671 0.00046 0.00000 0.02990 0.02911 2.10582 A5 2.08451 -0.00120 0.00000 0.00851 0.00814 2.09265 A6 1.68963 0.00139 0.00000 0.00188 0.00396 1.69358 A7 2.02248 0.00018 0.00000 -0.01197 -0.01259 2.00988 A8 1.71104 -0.00100 0.00000 -0.04622 -0.04850 1.66254 A9 1.73058 0.00077 0.00000 -0.01251 -0.01246 1.71813 A10 1.97634 0.00096 0.00000 -0.01251 -0.01611 1.96023 A11 1.92252 0.00034 0.00000 0.02799 0.02853 1.95105 A12 1.87665 -0.00048 0.00000 -0.00399 -0.00263 1.87402 A13 1.90436 -0.00089 0.00000 0.01008 0.01157 1.91593 A14 1.92115 -0.00026 0.00000 -0.01330 -0.01228 1.90886 A15 1.85915 0.00030 0.00000 -0.00839 -0.00955 1.84959 A16 1.98237 0.00044 0.00000 0.01930 0.01703 1.99940 A17 1.92983 -0.00209 0.00000 -0.00588 -0.00391 1.92592 A18 1.90765 0.00065 0.00000 -0.04333 -0.04370 1.86396 A19 1.87178 0.00160 0.00000 0.03534 0.03336 1.90514 A20 1.91281 -0.00092 0.00000 -0.04001 -0.03964 1.87317 A21 1.85490 0.00030 0.00000 0.03701 0.03765 1.89255 A22 2.11743 -0.00056 0.00000 -0.01646 -0.01769 2.09974 A23 2.02727 0.00013 0.00000 0.01053 0.01061 2.03788 A24 2.09562 -0.00010 0.00000 -0.01022 -0.01062 2.08500 A25 2.07401 -0.00280 0.00000 -0.00883 -0.00915 2.06485 A26 2.09804 0.00121 0.00000 0.00043 0.00076 2.09880 A27 2.09892 0.00151 0.00000 0.00841 0.00848 2.10740 A28 1.69483 -0.00057 0.00000 0.00907 0.00734 1.70217 A29 1.85212 -0.00323 0.00000 -0.09603 -0.09977 1.75235 A30 1.89587 0.00294 0.00000 0.01856 0.01832 1.91419 A31 2.36001 -0.00118 0.00000 -0.01094 -0.01082 2.34919 A32 2.02686 -0.00175 0.00000 -0.00761 -0.00748 2.01939 A33 1.87439 -0.00049 0.00000 0.00919 0.00904 1.88343 A34 2.12126 0.00094 0.00000 0.01583 0.01861 2.13987 A35 2.22082 -0.00140 0.00000 -0.03742 -0.04043 2.18038 A36 1.90301 0.00049 0.00000 -0.02258 -0.02463 1.87838 A37 1.76236 -0.00047 0.00000 0.00331 0.00461 1.76696 A38 1.59851 0.00084 0.00000 -0.00786 -0.00740 1.59111 A39 1.85669 -0.00012 0.00000 -0.01819 -0.01775 1.83894 A40 2.18127 -0.00098 0.00000 0.01191 0.01124 2.19251 A41 2.08092 0.00057 0.00000 0.02469 0.02450 2.10542 A42 1.90760 -0.00051 0.00000 -0.01059 -0.01114 1.89646 A43 2.34725 0.00085 0.00000 -0.00487 -0.00466 2.34259 A44 2.02828 -0.00034 0.00000 0.01563 0.01584 2.04412 A45 1.88973 -0.00182 0.00000 0.00046 0.00030 1.89003 A46 1.89795 0.00099 0.00000 0.04624 0.03907 1.93702 A47 1.75436 -0.00011 0.00000 0.00229 -0.00116 1.75319 D1 -0.62068 -0.00104 0.00000 0.04792 0.04961 -0.57107 D2 3.00407 0.00018 0.00000 -0.00884 -0.00811 2.99596 D3 1.17920 -0.00126 0.00000 0.00246 0.00197 1.18117 D4 2.70425 -0.00109 0.00000 0.03369 0.03472 2.73897 D5 0.04582 0.00012 0.00000 -0.02306 -0.02299 0.02282 D6 -1.77906 -0.00131 0.00000 -0.01176 -0.01292 -1.79197 D7 0.02552 -0.00068 0.00000 -0.01908 -0.01953 0.00599 D8 -2.94915 -0.00032 0.00000 -0.01995 -0.02096 -2.97011 D9 2.98374 -0.00066 0.00000 -0.00505 -0.00481 2.97893 D10 0.00907 -0.00030 0.00000 -0.00592 -0.00624 0.00283 D11 0.64504 0.00181 0.00000 -0.11463 -0.11432 0.53072 D12 2.78284 0.00159 0.00000 -0.08962 -0.08950 2.69334 D13 -1.48114 0.00186 0.00000 -0.08707 -0.08721 -1.56835 D14 -2.96300 0.00026 0.00000 -0.05482 -0.05425 -3.01725 D15 -0.82520 0.00004 0.00000 -0.02981 -0.02943 -0.85463 D16 1.19401 0.00031 0.00000 -0.02726 -0.02714 1.16686 D17 -1.14253 0.00065 0.00000 -0.09715 -0.09636 -1.23889 D18 0.99527 0.00043 0.00000 -0.07214 -0.07153 0.92373 D19 3.01447 0.00070 0.00000 -0.06959 -0.06925 2.94523 D20 -1.03946 -0.00106 0.00000 -0.04189 -0.04197 -1.08143 D21 0.91120 -0.00123 0.00000 -0.06848 -0.06794 0.84326 D22 3.00901 -0.00051 0.00000 -0.04449 -0.04385 2.96516 D23 1.06622 -0.00047 0.00000 -0.02081 -0.02149 1.04473 D24 3.01689 -0.00065 0.00000 -0.04740 -0.04746 2.96943 D25 -1.16849 0.00007 0.00000 -0.02341 -0.02337 -1.19186 D26 3.12546 -0.00036 0.00000 -0.04826 -0.04849 3.07697 D27 -1.20706 -0.00054 0.00000 -0.07485 -0.07446 -1.28152 D28 0.89074 0.00018 0.00000 -0.05086 -0.05037 0.84038 D29 -0.11972 0.00036 0.00000 0.14222 0.14135 0.02162 D30 1.98546 0.00121 0.00000 0.19704 0.19440 2.17987 D31 -2.26167 0.00075 0.00000 0.21280 0.21194 -2.04973 D32 -2.26758 -0.00010 0.00000 0.10734 0.10717 -2.16042 D33 -0.16240 0.00075 0.00000 0.16216 0.16022 -0.00217 D34 1.87365 0.00029 0.00000 0.17792 0.17776 2.05141 D35 1.98134 0.00020 0.00000 0.11919 0.11905 2.10039 D36 -2.19666 0.00105 0.00000 0.17401 0.17211 -2.02455 D37 -0.16061 0.00059 0.00000 0.18977 0.18964 0.02904 D38 -0.55928 -0.00056 0.00000 0.05517 0.05574 -0.50355 D39 1.62035 0.00027 0.00000 0.06530 0.06341 1.68377 D40 -2.58947 -0.00034 0.00000 0.05021 0.04960 -2.53988 D41 -0.44650 -0.00230 0.00000 -0.11530 -0.11502 -0.56152 D42 3.00539 -0.00041 0.00000 -0.05689 -0.05665 2.94875 D43 -2.58409 -0.00108 0.00000 -0.14557 -0.14675 -2.73084 D44 0.86781 0.00082 0.00000 -0.08716 -0.08838 0.77943 D45 1.69260 -0.00183 0.00000 -0.18777 -0.18797 1.50464 D46 -1.13868 0.00007 0.00000 -0.12937 -0.12960 -1.26828 D47 -1.59022 -0.00067 0.00000 0.08848 0.08781 -1.50242 D48 0.57968 -0.00038 0.00000 0.13227 0.12978 0.70946 D49 2.62451 -0.00050 0.00000 0.12174 0.12038 2.74489 D50 0.52275 0.00189 0.00000 0.05101 0.04934 0.57209 D51 -2.78585 0.00150 0.00000 0.05110 0.05001 -2.73584 D52 -2.94110 -0.00004 0.00000 -0.00610 -0.00695 -2.94804 D53 0.03349 -0.00044 0.00000 -0.00602 -0.00628 0.02721 D54 -0.33587 0.00064 0.00000 -0.11351 -0.11331 -0.44918 D55 0.39198 0.00056 0.00000 -0.19804 -0.19445 0.19754 D56 -0.01637 -0.00032 0.00000 -0.03509 -0.03620 -0.05258 D57 -2.79938 0.00246 0.00000 0.00548 0.00531 -2.79408 D58 3.09043 -0.00016 0.00000 -0.03445 -0.03504 3.05539 D59 0.30742 0.00262 0.00000 0.00612 0.00646 0.31389 D60 0.02875 0.00037 0.00000 0.02760 0.02771 0.05646 D61 -3.08555 0.00025 0.00000 0.02730 0.02699 -3.05856 D62 1.88551 -0.00024 0.00000 0.01416 0.01611 1.90163 D63 -0.00188 0.00014 0.00000 0.02829 0.02868 0.02679 D64 -2.54605 0.00075 0.00000 -0.00841 -0.00808 -2.55413 D65 -1.64126 -0.00258 0.00000 -0.01425 -0.01044 -1.65170 D66 2.75452 -0.00220 0.00000 -0.00012 0.00213 2.75665 D67 0.21035 -0.00160 0.00000 -0.03682 -0.03463 0.17573 D68 -2.42014 -0.00149 0.00000 0.12149 0.12513 -2.29501 D69 1.15566 0.00153 0.00000 0.15715 0.15997 1.31563 D70 -1.96622 -0.00022 0.00000 0.01719 0.01789 -1.94833 D71 1.16331 0.00034 0.00000 0.03628 0.03720 1.20051 D72 0.01967 0.00008 0.00000 -0.01244 -0.01311 0.00656 D73 -3.13399 0.00064 0.00000 0.00664 0.00620 -3.12779 D74 2.60484 -0.00110 0.00000 0.01770 0.01700 2.62183 D75 -0.54882 -0.00054 0.00000 0.03679 0.03631 -0.51251 D76 0.67776 0.00050 0.00000 0.07075 0.07184 0.74961 D77 -1.32381 -0.00044 0.00000 0.10140 0.10515 -1.21866 D78 2.48451 0.00054 0.00000 0.07402 0.07682 2.56132 D79 -0.03014 -0.00022 0.00000 -0.00929 -0.00892 -0.03906 D80 3.12104 -0.00067 0.00000 -0.02435 -0.02435 3.09670 Item Value Threshold Converged? Maximum Force 0.010663 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.358246 0.001800 NO RMS Displacement 0.068210 0.001200 NO Predicted change in Energy=-6.129666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582860 2.434135 0.659245 2 6 0 0.677171 3.039678 0.650059 3 6 0 1.785512 2.529100 1.546130 4 6 0 1.673300 1.028615 1.809854 5 6 0 0.536320 0.365643 1.125344 6 6 0 -0.654819 1.062734 0.899166 7 1 0 2.823070 2.771938 1.120670 8 1 0 0.780286 4.090561 0.328499 9 1 0 -1.472425 2.991882 0.327101 10 1 0 2.630807 0.508112 1.524706 11 1 0 1.515860 0.903307 2.922376 12 1 0 0.526166 -0.737109 1.134023 13 1 0 -1.603654 0.523722 0.755635 14 1 0 1.712508 3.086618 2.522524 15 6 0 0.334875 0.101808 -1.647801 16 6 0 1.420505 0.732040 -0.837195 17 6 0 1.388646 2.121212 -1.075272 18 6 0 0.198963 2.344751 -2.050073 19 8 0 -0.398719 1.103901 -2.321233 20 1 0 2.291302 0.179221 -0.493767 21 1 0 2.245445 2.774161 -1.095930 22 8 0 -0.281132 3.323744 -2.595145 23 8 0 -0.016366 -1.047436 -1.864342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398016 0.000000 3 C 2.530765 1.513953 0.000000 4 C 2.896489 2.526218 1.527612 0.000000 5 C 2.397597 2.719596 2.533395 1.483512 0.000000 6 C 1.394087 2.396781 2.919590 2.500131 1.398537 7 H 3.453605 2.213152 1.147394 2.199119 3.319564 8 H 2.170555 1.103806 2.220645 3.516732 3.817001 9 H 1.101239 2.174247 3.509182 3.993565 3.401379 10 H 3.845289 3.315197 2.190748 1.126523 2.136975 11 H 3.445261 3.229691 2.147084 1.130572 2.116105 12 H 3.392955 3.810662 3.524756 2.211434 1.102833 13 H 2.168176 3.397550 4.016575 3.479184 2.177421 14 H 3.027583 2.140152 1.126721 2.178259 3.277077 15 C 3.406530 3.745451 4.265828 3.821744 2.792942 16 C 3.024885 2.844234 3.007140 2.675580 2.183481 17 C 2.644486 2.080034 2.682466 3.098185 2.941291 18 C 2.821284 2.828837 3.934946 4.336464 3.756854 19 O 3.269048 3.705853 4.664606 4.622208 3.646671 20 H 3.830781 3.477926 3.152607 2.531810 2.395044 21 H 3.345978 2.361876 2.692967 3.437712 3.695420 22 O 3.387256 3.395643 4.696024 5.337738 4.822928 23 O 4.337134 4.848474 5.260198 4.545841 3.352681 6 7 8 9 10 6 C 0.000000 7 H 3.881515 0.000000 8 H 3.398959 2.557199 0.000000 9 H 2.171946 4.373718 2.506354 0.000000 10 H 3.390317 2.307623 4.205863 4.943672 0.000000 11 H 2.971639 2.906326 4.174668 4.475203 1.831057 12 H 2.165484 4.193967 4.901005 4.307072 2.476433 13 H 1.100647 4.978315 4.311376 2.508521 4.303763 14 H 3.512211 1.815921 2.586635 3.869451 2.913350 15 C 2.896535 4.580954 4.473735 3.939429 3.937155 16 C 2.726037 3.156202 3.612255 3.851171 2.663372 17 C 3.032249 2.702440 2.493795 3.303096 3.302264 18 C 3.327240 4.137878 3.007224 2.977126 4.697463 19 O 3.230828 5.000896 4.163084 3.425054 4.931960 20 H 3.376461 3.100220 4.272923 4.769752 2.073081 21 H 3.914195 2.290627 2.430761 3.986851 3.485860 22 O 4.178759 4.873176 3.203485 3.173143 5.777573 23 O 3.535168 5.617856 5.642891 4.820645 4.573062 11 12 13 14 15 11 H 0.000000 12 H 2.620813 0.000000 13 H 3.817095 2.503799 0.000000 14 H 2.228318 4.237479 4.548325 0.000000 15 C 4.787864 2.911858 3.116474 5.310232 0.000000 16 C 3.764678 2.616093 3.424331 4.113030 1.494278 17 C 4.180989 3.714143 3.854615 3.739122 2.348662 18 C 5.342025 4.443354 3.799681 4.873379 2.282781 19 O 5.585810 4.022875 3.354935 5.643617 1.412749 20 H 3.577099 2.570032 4.104920 4.229180 2.272750 21 H 4.492123 4.500847 4.827871 3.670812 3.331112 22 O 6.287347 5.572159 4.562556 5.497396 3.414351 23 O 5.391268 3.062815 3.442716 6.270884 1.221074 16 17 18 19 20 16 C 0.000000 17 C 1.409785 0.000000 18 C 2.358829 1.554204 0.000000 19 O 2.377019 2.404581 1.403731 0.000000 20 H 1.087124 2.219068 3.389615 3.380958 0.000000 21 H 2.217595 1.077439 2.298449 3.358978 2.664285 22 O 3.564111 2.558174 1.219025 2.239767 4.573973 23 O 2.507222 3.554858 3.404085 2.232306 2.951016 21 22 23 21 H 0.000000 22 O 2.988859 0.000000 23 O 4.506756 4.439751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805201 0.831617 1.374310 2 6 0 1.287635 1.384149 0.184179 3 6 0 2.401444 0.706689 -0.585581 4 6 0 2.386815 -0.810935 -0.411793 5 6 0 1.285288 -1.323429 0.439556 6 6 0 0.800497 -0.556436 1.503795 7 1 0 2.368914 0.969916 -1.701899 8 1 0 1.177527 2.466125 -0.004482 9 1 0 0.295915 1.465011 2.117390 10 1 0 2.345311 -1.319803 -1.415977 11 1 0 3.359619 -1.091565 0.091290 12 1 0 1.124141 -2.414425 0.439627 13 1 0 0.283848 -1.032578 2.351018 14 1 0 3.376408 1.117785 -0.198350 15 6 0 -1.414812 -1.171146 -0.258151 16 6 0 -0.216448 -0.707523 -1.020937 17 6 0 -0.240286 0.701734 -1.051260 18 6 0 -1.496844 1.110020 -0.232775 19 8 0 -2.127236 -0.054464 0.233105 20 1 0 0.298190 -1.336989 -1.742574 21 1 0 0.110585 1.317979 -1.862436 22 8 0 -2.012122 2.175558 0.059010 23 8 0 -1.902068 -2.262332 -0.007322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535922 0.8648411 0.6559105 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 468.9026166058 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.010713 0.001596 -0.009530 Ang= 1.65 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) = -0.465262014037E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.000340643 -0.003013378 0.003695361 2 6 0.019265888 -0.003979133 0.000616494 3 6 -0.002945773 0.002953864 -0.010269738 4 6 0.003539558 0.005771548 0.007677307 5 6 -0.004196466 0.003685351 -0.007820640 6 6 0.001724016 0.001347322 0.000291345 7 1 -0.016580767 -0.002429205 0.003125164 8 1 -0.000900336 -0.000384635 0.001110797 9 1 0.000254523 -0.000001779 0.000746540 10 1 -0.001365006 0.002250519 0.004166114 11 1 0.002517511 -0.003236139 -0.002142076 12 1 0.000887204 0.000500306 -0.000537398 13 1 0.000296994 -0.000254441 0.000418584 14 1 0.000116232 -0.001053494 -0.001837128 15 6 0.007381147 0.003520233 0.001613295 16 6 -0.013640505 -0.003117056 -0.001814552 17 6 -0.039636019 -0.000444310 -0.018726008 18 6 0.026171156 -0.007155086 0.019675308 19 8 0.006425419 0.002634684 0.003189864 20 1 0.002626593 -0.004577094 -0.004173274 21 1 0.007288167 0.007411052 -0.002348009 22 8 0.001504052 -0.001481034 0.001758063 23 8 -0.000392946 0.001051907 0.001584588 ------------------------------------------------------------------- Cartesian Forces: Max 0.039636019 RMS 0.008184967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036125951 RMS 0.003963395 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07146 -0.01056 -0.00455 0.00376 0.00678 Eigenvalues --- 0.00790 0.01154 0.01294 0.01359 0.01538 Eigenvalues --- 0.01620 0.02025 0.02088 0.02250 0.02505 Eigenvalues --- 0.02959 0.03210 0.03372 0.03777 0.03903 Eigenvalues --- 0.04197 0.04558 0.04661 0.04816 0.05284 Eigenvalues --- 0.05714 0.05997 0.07920 0.08822 0.08957 Eigenvalues --- 0.10528 0.11035 0.11193 0.11718 0.13601 Eigenvalues --- 0.15244 0.15911 0.16623 0.18108 0.21137 Eigenvalues --- 0.22549 0.23111 0.24941 0.26703 0.28463 Eigenvalues --- 0.30142 0.31385 0.32485 0.35272 0.36032 Eigenvalues --- 0.36321 0.36563 0.36982 0.44302 0.48426 Eigenvalues --- 0.52901 0.54954 0.64564 0.65395 0.73693 Eigenvalues --- 0.87243 1.17725 1.18742 Eigenvectors required to have negative eigenvalues: R6 R17 D1 D75 D4 1 -0.53078 -0.20715 -0.18600 -0.17583 -0.16290 D74 D45 D43 D65 D41 1 -0.16036 -0.15975 -0.15943 -0.14961 -0.14818 RFO step: Lambda0=8.348033420D-04 Lambda=-1.87891451D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.03842063 RMS(Int)= 0.00118719 Iteration 2 RMS(Cart)= 0.00127034 RMS(Int)= 0.00052759 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00052759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64187 0.00016 0.00000 -0.00833 -0.00809 2.63378 R2 2.63444 -0.00440 0.00000 0.01114 0.01147 2.64591 R3 2.08104 -0.00043 0.00000 0.00026 0.00026 2.08130 R4 2.86096 -0.01322 0.00000 -0.05630 -0.05653 2.80443 R5 2.08589 -0.00077 0.00000 0.00108 0.00108 2.08698 R6 3.93070 -0.00211 0.00000 0.14483 0.14380 4.07449 R7 2.88677 -0.00297 0.00000 0.00484 0.00475 2.89152 R8 2.16826 -0.01400 0.00000 -0.08883 -0.08856 2.07970 R9 2.12919 -0.00212 0.00000 0.00004 0.00004 2.12924 R10 2.80343 0.00249 0.00000 0.01492 0.01475 2.81818 R11 2.12882 -0.00261 0.00000 0.01174 0.01205 2.14087 R12 2.13647 -0.00210 0.00000 -0.00356 -0.00356 2.13291 R13 2.64285 -0.00422 0.00000 -0.00201 -0.00194 2.64091 R14 2.08405 -0.00051 0.00000 -0.00038 -0.00038 2.08367 R15 2.07992 -0.00019 0.00000 -0.00122 -0.00122 2.07870 R16 4.32866 -0.00209 0.00000 -0.04321 -0.04214 4.28652 R17 3.91755 0.00163 0.00000 0.07921 0.07897 3.99652 R18 2.82378 -0.01379 0.00000 -0.03091 -0.03089 2.79288 R19 2.66971 -0.00524 0.00000 -0.00360 -0.00380 2.66591 R20 2.30750 -0.00116 0.00000 -0.00006 -0.00006 2.30744 R21 2.66411 0.00214 0.00000 -0.00562 -0.00569 2.65842 R22 2.05437 0.00292 0.00000 0.00196 0.00154 2.05590 R23 2.93702 -0.03613 0.00000 -0.14837 -0.14826 2.78876 R24 2.03606 0.00745 0.00000 0.03470 0.03502 2.07108 R25 2.65267 -0.00396 0.00000 0.00747 0.00732 2.65998 R26 2.30362 -0.00257 0.00000 0.00425 0.00425 2.30788 A1 2.06434 0.00044 0.00000 0.00890 0.00854 2.07288 A2 2.10215 -0.00027 0.00000 -0.00169 -0.00148 2.10067 A3 2.10417 -0.00029 0.00000 -0.00695 -0.00681 2.09736 A4 2.10582 -0.00098 0.00000 0.00093 0.00029 2.10611 A5 2.09265 -0.00014 0.00000 -0.00347 -0.00370 2.08895 A6 1.69358 -0.00157 0.00000 -0.03096 -0.03026 1.66333 A7 2.00988 0.00045 0.00000 0.01915 0.01911 2.02900 A8 1.66254 0.00254 0.00000 -0.01114 -0.01225 1.65029 A9 1.71813 0.00079 0.00000 0.00266 0.00281 1.72093 A10 1.96023 0.00355 0.00000 0.02505 0.02486 1.98509 A11 1.95105 -0.00104 0.00000 -0.02394 -0.02429 1.92676 A12 1.87402 -0.00073 0.00000 -0.00092 -0.00099 1.87303 A13 1.91593 -0.00140 0.00000 0.00256 0.00313 1.91906 A14 1.90886 -0.00080 0.00000 -0.00962 -0.00967 1.89919 A15 1.84959 0.00024 0.00000 0.00569 0.00582 1.85542 A16 1.99940 -0.00369 0.00000 -0.02273 -0.02388 1.97552 A17 1.92592 0.00184 0.00000 -0.00336 -0.00255 1.92337 A18 1.86396 0.00287 0.00000 0.04535 0.04526 1.90921 A19 1.90514 0.00045 0.00000 0.02553 0.02588 1.93102 A20 1.87317 0.00131 0.00000 -0.03183 -0.03104 1.84213 A21 1.89255 -0.00281 0.00000 -0.01379 -0.01413 1.87842 A22 2.09974 -0.00039 0.00000 -0.01602 -0.01682 2.08293 A23 2.03788 -0.00051 0.00000 -0.01323 -0.01333 2.02455 A24 2.08500 0.00048 0.00000 0.01378 0.01365 2.09865 A25 2.06485 -0.00090 0.00000 -0.01248 -0.01304 2.05181 A26 2.09880 0.00080 0.00000 0.00359 0.00384 2.10264 A27 2.10740 0.00009 0.00000 0.00774 0.00796 2.11536 A28 1.70217 0.00467 0.00000 0.05964 0.05951 1.76169 A29 1.75235 -0.00023 0.00000 -0.04719 -0.04696 1.70540 A30 1.91419 -0.00562 0.00000 -0.01475 -0.01482 1.89936 A31 2.34919 0.00247 0.00000 0.00817 0.00820 2.35739 A32 2.01939 0.00315 0.00000 0.00680 0.00681 2.02620 A33 1.88343 0.00026 0.00000 -0.01413 -0.01381 1.86962 A34 2.13987 -0.00060 0.00000 0.01172 0.01113 2.15100 A35 2.18038 -0.00018 0.00000 -0.01776 -0.01867 2.16171 A36 1.87838 -0.00093 0.00000 -0.03070 -0.03108 1.84730 A37 1.76696 0.00208 0.00000 0.02697 0.02749 1.79446 A38 1.59111 -0.00121 0.00000 -0.06110 -0.06110 1.53001 A39 1.83894 0.00184 0.00000 0.03035 0.03034 1.86928 A40 2.19251 0.00048 0.00000 0.02596 0.02370 2.21621 A41 2.10542 -0.00227 0.00000 -0.01686 -0.01724 2.08818 A42 1.89646 0.00297 0.00000 0.00721 0.00725 1.90370 A43 2.34259 -0.00257 0.00000 0.00928 0.00922 2.35180 A44 2.04412 -0.00040 0.00000 -0.01658 -0.01665 2.02747 A45 1.89003 0.00057 0.00000 -0.00903 -0.00939 1.88064 A46 1.93702 -0.00209 0.00000 0.00007 -0.00124 1.93577 A47 1.75319 -0.00548 0.00000 -0.01901 -0.01879 1.73440 D1 -0.57107 -0.00245 0.00000 0.02602 0.02612 -0.54496 D2 2.99596 -0.00073 0.00000 -0.02340 -0.02324 2.97273 D3 1.18117 -0.00065 0.00000 -0.00632 -0.00702 1.17415 D4 2.73897 -0.00163 0.00000 0.02494 0.02505 2.76403 D5 0.02282 0.00010 0.00000 -0.02449 -0.02430 -0.00148 D6 -1.79197 0.00018 0.00000 -0.00740 -0.00809 -1.80006 D7 0.00599 0.00072 0.00000 -0.02686 -0.02717 -0.02118 D8 -2.97011 0.00080 0.00000 -0.01974 -0.01979 -2.98990 D9 2.97893 -0.00010 0.00000 -0.02525 -0.02558 2.95335 D10 0.00283 -0.00002 0.00000 -0.01812 -0.01820 -0.01537 D11 0.53072 0.00122 0.00000 -0.05003 -0.05030 0.48042 D12 2.69334 0.00126 0.00000 -0.04595 -0.04625 2.64709 D13 -1.56835 0.00056 0.00000 -0.05260 -0.05276 -1.62111 D14 -3.01725 -0.00054 0.00000 -0.00782 -0.00766 -3.02492 D15 -0.85463 -0.00050 0.00000 -0.00374 -0.00361 -0.85824 D16 1.16686 -0.00120 0.00000 -0.01039 -0.01013 1.15674 D17 -1.23889 0.00169 0.00000 -0.00670 -0.00713 -1.24602 D18 0.92373 0.00174 0.00000 -0.00263 -0.00308 0.92065 D19 2.94523 0.00103 0.00000 -0.00928 -0.00959 2.93563 D20 -1.08143 -0.00138 0.00000 -0.04607 -0.04516 -1.12658 D21 0.84326 0.00119 0.00000 -0.01169 -0.01138 0.83189 D22 2.96516 -0.00114 0.00000 -0.04013 -0.04075 2.92441 D23 1.04473 -0.00217 0.00000 -0.05310 -0.05212 0.99261 D24 2.96943 0.00041 0.00000 -0.01871 -0.01834 2.95108 D25 -1.19186 -0.00192 0.00000 -0.04715 -0.04772 -1.23958 D26 3.07697 -0.00103 0.00000 -0.03533 -0.03462 3.04235 D27 -1.28152 0.00154 0.00000 -0.00095 -0.00085 -1.28237 D28 0.84038 -0.00079 0.00000 -0.02939 -0.03022 0.81016 D29 0.02162 0.00038 0.00000 0.07044 0.07048 0.09210 D30 2.17987 -0.00032 0.00000 0.08470 0.08494 2.26480 D31 -2.04973 -0.00103 0.00000 0.09262 0.09319 -1.95655 D32 -2.16042 0.00021 0.00000 0.08150 0.08169 -2.07873 D33 -0.00217 -0.00049 0.00000 0.09576 0.09615 0.09398 D34 2.05141 -0.00121 0.00000 0.10368 0.10440 2.15581 D35 2.10039 0.00117 0.00000 0.07870 0.07845 2.17884 D36 -2.02455 0.00047 0.00000 0.09296 0.09291 -1.93164 D37 0.02904 -0.00025 0.00000 0.10087 0.10116 0.13019 D38 -0.50355 -0.00033 0.00000 0.00206 0.00183 -0.50171 D39 1.68377 0.00248 0.00000 0.01913 0.01870 1.70247 D40 -2.53988 0.00094 0.00000 0.01227 0.01216 -2.52772 D41 -0.56152 -0.00240 0.00000 -0.07912 -0.07849 -0.64001 D42 2.94875 -0.00127 0.00000 -0.03690 -0.03692 2.91183 D43 -2.73084 -0.00248 0.00000 -0.07821 -0.07771 -2.80855 D44 0.77943 -0.00136 0.00000 -0.03599 -0.03614 0.74329 D45 1.50464 -0.00012 0.00000 -0.05785 -0.05710 1.44754 D46 -1.26828 0.00101 0.00000 -0.01563 -0.01552 -1.28381 D47 -1.50242 -0.00032 0.00000 0.01613 0.01666 -1.48576 D48 0.70946 -0.00342 0.00000 0.00305 0.00285 0.71231 D49 2.74489 -0.00317 0.00000 -0.02858 -0.02814 2.71675 D50 0.57209 0.00133 0.00000 0.05363 0.05390 0.62599 D51 -2.73584 0.00132 0.00000 0.04604 0.04603 -2.68981 D52 -2.94804 -0.00003 0.00000 0.00442 0.00455 -2.94350 D53 0.02721 -0.00004 0.00000 -0.00317 -0.00332 0.02388 D54 -0.44918 0.00047 0.00000 -0.06830 -0.06923 -0.51841 D55 0.19754 0.00043 0.00000 -0.06474 -0.06468 0.13286 D56 -0.05258 0.00055 0.00000 -0.00960 -0.00958 -0.06216 D57 -2.79408 0.00183 0.00000 0.04359 0.04379 -2.75029 D58 3.05539 0.00045 0.00000 -0.00075 -0.00070 3.05469 D59 0.31389 0.00172 0.00000 0.05244 0.05267 0.36656 D60 0.05646 -0.00040 0.00000 0.00304 0.00339 0.05985 D61 -3.05856 -0.00034 0.00000 -0.00408 -0.00372 -3.06228 D62 1.90163 0.00247 0.00000 0.04298 0.04291 1.94453 D63 0.02679 -0.00027 0.00000 0.01198 0.01219 0.03899 D64 -2.55413 0.00034 0.00000 -0.05044 -0.05241 -2.60654 D65 -1.65170 0.00104 0.00000 -0.00325 -0.00230 -1.65401 D66 2.75665 -0.00170 0.00000 -0.03424 -0.03302 2.72363 D67 0.17573 -0.00110 0.00000 -0.09666 -0.09762 0.07810 D68 -2.29501 -0.00163 0.00000 0.03725 0.03696 -2.25805 D69 1.31563 -0.00021 0.00000 0.09702 0.09632 1.41195 D70 -1.94833 -0.00015 0.00000 0.00340 0.00284 -1.94550 D71 1.20051 -0.00047 0.00000 0.01920 0.01899 1.21950 D72 0.00656 0.00022 0.00000 -0.00994 -0.00988 -0.00332 D73 -3.12779 -0.00009 0.00000 0.00587 0.00628 -3.12151 D74 2.62183 0.00064 0.00000 0.06443 0.06364 2.68547 D75 -0.51251 0.00033 0.00000 0.08023 0.07979 -0.43272 D76 0.74961 -0.00351 0.00000 0.01139 0.00948 0.75909 D77 -1.21866 -0.00153 0.00000 0.09006 0.09041 -1.12825 D78 2.56132 -0.00219 0.00000 0.00269 0.00289 2.56421 D79 -0.03906 -0.00002 0.00000 0.00370 0.00346 -0.03561 D80 3.09670 0.00023 0.00000 -0.00892 -0.00923 3.08747 Item Value Threshold Converged? Maximum Force 0.036126 0.000450 NO RMS Force 0.003963 0.000300 NO Maximum Displacement 0.157952 0.001800 NO RMS Displacement 0.038675 0.001200 NO Predicted change in Energy=-9.587044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574632 2.460967 0.690946 2 6 0 0.682034 3.063702 0.692378 3 6 0 1.780467 2.522061 1.530498 4 6 0 1.663601 1.021183 1.804340 5 6 0 0.536492 0.376450 1.070878 6 6 0 -0.659305 1.078882 0.898569 7 1 0 2.756814 2.745744 1.074563 8 1 0 0.784272 4.116094 0.373514 9 1 0 -1.463998 3.028788 0.375292 10 1 0 2.642696 0.502868 1.567309 11 1 0 1.445778 0.855926 2.899411 12 1 0 0.540905 -0.725983 1.050439 13 1 0 -1.615255 0.551909 0.762706 14 1 0 1.756142 3.073645 2.512698 15 6 0 0.353287 0.080989 -1.618297 16 6 0 1.418796 0.734843 -0.829982 17 6 0 1.362177 2.110627 -1.118132 18 6 0 0.228775 2.314438 -2.041002 19 8 0 -0.380143 1.072692 -2.302976 20 1 0 2.320240 0.220518 -0.503674 21 1 0 2.199140 2.818170 -1.122951 22 8 0 -0.252520 3.281230 -2.611247 23 8 0 0.004999 -1.073405 -1.810707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393736 0.000000 3 C 2.501014 1.484040 0.000000 4 C 2.884841 2.524246 1.530124 0.000000 5 C 2.392521 2.717677 2.522373 1.491315 0.000000 6 C 1.400156 2.404416 2.904236 2.493921 1.397509 7 H 3.365530 2.133512 1.100530 2.168363 3.247059 8 H 2.164908 1.104380 2.207251 3.521215 3.812171 9 H 1.101376 2.169612 3.481067 3.981775 3.394215 10 H 3.866958 3.341792 2.195890 1.132900 2.167607 11 H 3.396400 3.213810 2.182188 1.128689 2.097673 12 H 3.395631 3.809178 3.509524 2.209390 1.102631 13 H 2.175443 3.404642 4.000241 3.472192 2.180774 14 H 3.021036 2.113615 1.126744 2.173232 3.292605 15 C 3.443535 3.787331 4.232090 3.783561 2.711553 16 C 3.044090 2.878192 2.982754 2.661122 2.126070 17 C 2.673337 2.156129 2.712837 3.133462 2.912196 18 C 2.851399 2.870228 3.899547 4.303241 3.678896 19 O 3.305859 3.750265 4.632972 4.587982 3.564808 20 H 3.850586 3.492558 3.118704 2.529657 2.384383 21 H 3.333411 2.378511 2.702547 3.476348 3.679575 22 O 3.417757 3.440152 4.675834 5.317588 4.755873 23 O 4.368756 4.882568 5.219512 4.495200 3.269265 6 7 8 9 10 6 C 0.000000 7 H 3.805164 0.000000 8 H 3.403565 2.502049 0.000000 9 H 2.173357 4.287697 2.497390 0.000000 10 H 3.417926 2.299198 4.234889 4.966499 0.000000 11 H 2.912808 2.936034 4.176894 4.422590 1.825311 12 H 2.172811 4.118704 4.895218 4.309728 2.488927 13 H 1.100000 4.901546 4.314234 2.511552 4.333583 14 H 3.524042 1.782441 2.570474 3.865206 2.878999 15 C 2.890631 4.486575 4.520524 3.995803 3.945562 16 C 2.724841 3.075924 3.644707 3.876258 2.701619 17 C 3.036110 2.675126 2.565323 3.325748 3.381746 18 C 3.310039 4.035313 3.063402 3.035499 4.704116 19 O 3.213698 4.903812 4.216842 3.489150 4.943820 20 H 3.403052 3.009684 4.278338 4.793685 2.114869 21 H 3.909268 2.268328 2.434310 3.963291 3.576991 22 O 4.163486 4.788323 3.268139 3.232773 5.793264 23 O 3.523325 5.521156 5.684100 4.874887 4.566517 11 12 13 14 15 11 H 0.000000 12 H 2.596137 0.000000 13 H 3.745378 2.522860 0.000000 14 H 2.272477 4.248785 4.559380 0.000000 15 C 4.712086 2.794379 3.125076 5.290474 0.000000 16 C 3.731456 2.537851 3.431558 4.093569 1.477930 17 C 4.209740 3.663814 3.851266 3.776974 2.321089 18 C 5.293017 4.347250 3.790480 4.862656 2.276505 19 O 5.517771 3.915220 3.345911 5.635445 1.410737 20 H 3.570632 2.545027 4.147489 4.190113 2.265118 21 H 4.538430 4.475979 4.820918 3.671438 3.338369 22 O 6.255691 5.485911 4.548604 5.507506 3.405069 23 O 5.289931 2.931561 3.448090 6.241503 1.221045 16 17 18 19 20 16 C 0.000000 17 C 1.406776 0.000000 18 C 2.319017 1.475746 0.000000 19 O 2.349476 2.348796 1.407603 0.000000 20 H 1.087937 2.206344 3.334982 3.354960 0.000000 21 H 2.243885 1.095969 2.231346 3.330444 2.673194 22 O 3.528497 2.491376 1.221275 2.233598 4.519836 23 O 2.496077 3.529822 3.403026 2.235261 2.956841 21 22 23 21 H 0.000000 22 O 2.905183 0.000000 23 O 4.520135 4.435090 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869713 0.845339 1.370630 2 6 0 1.359539 1.381097 0.180868 3 6 0 2.387726 0.658176 -0.608176 4 6 0 2.350534 -0.860348 -0.423836 5 6 0 1.207782 -1.322156 0.415732 6 6 0 0.800785 -0.546670 1.504772 7 1 0 2.298342 0.909186 -1.675963 8 1 0 1.273064 2.465946 -0.006965 9 1 0 0.399251 1.497880 2.122884 10 1 0 2.339506 -1.376680 -1.432172 11 1 0 3.280738 -1.194557 0.121107 12 1 0 1.000643 -2.404989 0.396703 13 1 0 0.290224 -0.999346 2.367566 14 1 0 3.394648 1.039940 -0.276637 15 6 0 -1.416963 -1.159269 -0.245103 16 6 0 -0.240156 -0.694733 -1.009045 17 6 0 -0.290991 0.710905 -1.033828 18 6 0 -1.467268 1.116675 -0.240386 19 8 0 -2.112368 -0.035187 0.247880 20 1 0 0.253169 -1.296896 -1.769070 21 1 0 0.082415 1.370239 -1.825659 22 8 0 -1.982569 2.185669 0.048108 23 8 0 -1.902087 -2.248585 0.017566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558763 0.8742154 0.6610046 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 470.0563855201 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.002475 -0.004518 0.007296 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493511897272E-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 -0.003379850 -0.004873523 0.002311814 2 6 -0.002976887 0.000179661 -0.006675570 3 6 -0.007995814 -0.007799958 0.011594318 4 6 0.000844401 0.001314367 0.002441449 5 6 0.001524614 0.000942552 -0.000681201 6 6 0.002978855 0.006023797 -0.001879210 7 1 0.012593956 0.002633876 -0.006356687 8 1 -0.000105501 -0.000944747 0.000397943 9 1 -0.000007442 -0.000162891 0.000853366 10 1 -0.006444409 0.003765654 0.002818827 11 1 0.003768470 0.001266984 -0.000718368 12 1 -0.000798288 -0.000123618 -0.000063186 13 1 0.000399747 -0.000134279 -0.000170446 14 1 -0.000111873 -0.000395126 0.000914888 15 6 -0.003829433 -0.005027117 -0.005989504 16 6 0.003443535 -0.000934929 0.004091588 17 6 0.007440087 0.009792394 0.007708734 18 6 -0.007475634 0.003810705 -0.007497397 19 8 -0.001336912 -0.001943320 -0.002049732 20 1 0.002845740 -0.005337916 -0.002349219 21 1 0.000225878 -0.002247342 0.000291427 22 8 -0.000817765 0.000205584 0.000056695 23 8 -0.000785475 -0.000010806 0.000949473 ------------------------------------------------------------------- Cartesian Forces: Max 0.012593956 RMS 0.004179714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012855261 RMS 0.002201398 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 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 --- -0.07353 -0.00856 -0.00491 0.00397 0.00681 Eigenvalues --- 0.00814 0.01160 0.01291 0.01360 0.01536 Eigenvalues --- 0.01621 0.02053 0.02178 0.02243 0.02499 Eigenvalues --- 0.02959 0.03204 0.03383 0.03782 0.03902 Eigenvalues --- 0.04248 0.04585 0.04636 0.04876 0.05290 Eigenvalues --- 0.05774 0.06003 0.07938 0.08841 0.08983 Eigenvalues --- 0.10577 0.10993 0.11175 0.11930 0.14238 Eigenvalues --- 0.15587 0.16458 0.17242 0.18382 0.22008 Eigenvalues --- 0.22534 0.23882 0.26068 0.27558 0.28453 Eigenvalues --- 0.30161 0.31501 0.32181 0.35251 0.36144 Eigenvalues --- 0.36427 0.36565 0.37405 0.44230 0.48502 Eigenvalues --- 0.52740 0.55484 0.64553 0.64988 0.73672 Eigenvalues --- 0.86981 1.17737 1.18791 Eigenvectors required to have negative eigenvalues: R6 R17 D1 D75 D4 1 0.54993 0.22769 0.18934 0.18730 0.16630 D74 D11 D64 A38 D65 1 0.16601 -0.15534 -0.15533 -0.14316 0.14054 RFO step: Lambda0=2.121520046D-06 Lambda=-8.85762901D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.05125270 RMS(Int)= 0.00221263 Iteration 2 RMS(Cart)= 0.00243397 RMS(Int)= 0.00078039 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00078037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 0.00058 0.00000 0.01015 0.01046 2.64424 R2 2.64591 -0.00618 0.00000 -0.02679 -0.02689 2.61902 R3 2.08130 -0.00032 0.00000 -0.00092 -0.00092 2.08038 R4 2.80443 0.00557 0.00000 0.02095 0.02102 2.82545 R5 2.08698 -0.00102 0.00000 -0.00798 -0.00798 2.07900 R6 4.07449 0.00142 0.00000 0.04689 0.04703 4.12152 R7 2.89152 -0.00463 0.00000 -0.00337 -0.00336 2.88815 R8 2.07970 0.01286 0.00000 0.07074 0.07084 2.15054 R9 2.12924 0.00061 0.00000 -0.00249 -0.00249 2.12675 R10 2.81818 -0.00077 0.00000 -0.00415 -0.00466 2.81351 R11 2.14087 -0.00585 0.00000 -0.02647 -0.02682 2.11405 R12 2.13291 -0.00161 0.00000 -0.00359 -0.00359 2.12932 R13 2.64091 -0.00084 0.00000 0.01105 0.01065 2.65156 R14 2.08367 0.00012 0.00000 0.00170 0.00170 2.08537 R15 2.07870 -0.00026 0.00000 0.00089 0.00089 2.07959 R16 4.28652 -0.00005 0.00000 -0.11124 -0.11149 4.17502 R17 3.99652 0.00402 0.00000 0.19214 0.19261 4.18913 R18 2.79288 0.00873 0.00000 0.04022 0.04015 2.83304 R19 2.66591 0.00240 0.00000 -0.00478 -0.00449 2.66142 R20 2.30744 0.00008 0.00000 -0.00046 -0.00046 2.30698 R21 2.65842 0.00660 0.00000 0.01000 0.00988 2.66830 R22 2.05590 0.00402 0.00000 0.02062 0.02114 2.07705 R23 2.78876 0.01188 0.00000 0.05362 0.05350 2.84225 R24 2.07108 -0.00036 0.00000 -0.01252 -0.01292 2.05816 R25 2.65998 0.00370 0.00000 0.00772 0.00797 2.66795 R26 2.30788 0.00046 0.00000 -0.00188 -0.00188 2.30599 A1 2.07288 -0.00165 0.00000 -0.00661 -0.00685 2.06603 A2 2.10067 0.00094 0.00000 -0.00144 -0.00127 2.09941 A3 2.09736 0.00067 0.00000 0.00754 0.00760 2.10496 A4 2.10611 -0.00042 0.00000 0.00144 0.00127 2.10738 A5 2.08895 0.00027 0.00000 0.01211 0.01183 2.10078 A6 1.66333 0.00119 0.00000 0.00144 0.00179 1.66512 A7 2.02900 -0.00010 0.00000 -0.00106 -0.00122 2.02778 A8 1.65029 0.00027 0.00000 -0.02225 -0.02319 1.62711 A9 1.72093 -0.00082 0.00000 -0.01412 -0.01376 1.70718 A10 1.98509 -0.00029 0.00000 -0.00745 -0.00988 1.97521 A11 1.92676 -0.00145 0.00000 -0.02056 -0.02055 1.90621 A12 1.87303 0.00116 0.00000 0.02467 0.02552 1.89855 A13 1.91906 0.00111 0.00000 0.00653 0.00771 1.92677 A14 1.89919 -0.00077 0.00000 0.00024 0.00098 1.90017 A15 1.85542 0.00030 0.00000 -0.00237 -0.00273 1.85269 A16 1.97552 -0.00064 0.00000 -0.01072 -0.01263 1.96289 A17 1.92337 0.00165 0.00000 0.01122 0.01252 1.93589 A18 1.90921 -0.00124 0.00000 -0.00114 -0.00057 1.90864 A19 1.93102 -0.00151 0.00000 -0.02518 -0.02556 1.90546 A20 1.84213 0.00257 0.00000 0.02868 0.02909 1.87122 A21 1.87842 -0.00084 0.00000 -0.00169 -0.00175 1.87667 A22 2.08293 0.00069 0.00000 -0.02606 -0.02785 2.05508 A23 2.02455 0.00030 0.00000 0.00838 0.00819 2.03273 A24 2.09865 -0.00103 0.00000 -0.00715 -0.00737 2.09127 A25 2.05181 0.00216 0.00000 0.00089 -0.00004 2.05177 A26 2.10264 -0.00087 0.00000 0.00800 0.00853 2.11117 A27 2.11536 -0.00121 0.00000 -0.00923 -0.00884 2.10652 A28 1.76169 -0.00153 0.00000 0.02691 0.02544 1.78712 A29 1.70540 0.00386 0.00000 0.00653 0.00490 1.71030 A30 1.89936 0.00070 0.00000 0.00312 0.00284 1.90221 A31 2.35739 -0.00034 0.00000 -0.00963 -0.00959 2.34780 A32 2.02620 -0.00034 0.00000 0.00693 0.00698 2.03318 A33 1.86962 -0.00066 0.00000 0.00003 0.00008 1.86970 A34 2.15100 -0.00005 0.00000 -0.05042 -0.04909 2.10190 A35 2.16171 0.00091 0.00000 0.02241 0.01915 2.18086 A36 1.84730 -0.00005 0.00000 -0.00804 -0.00802 1.83928 A37 1.79446 0.00068 0.00000 0.01533 0.01541 1.80987 A38 1.53001 0.00057 0.00000 -0.03564 -0.03541 1.49459 A39 1.86928 -0.00113 0.00000 -0.00861 -0.00823 1.86104 A40 2.21621 -0.00027 0.00000 0.01741 0.01575 2.23196 A41 2.08818 0.00088 0.00000 0.00796 0.00861 2.09679 A42 1.90370 -0.00078 0.00000 -0.00120 -0.00158 1.90212 A43 2.35180 0.00087 0.00000 0.00180 0.00187 2.35367 A44 2.02747 -0.00009 0.00000 -0.00104 -0.00098 2.02649 A45 1.88064 0.00189 0.00000 0.00744 0.00759 1.88823 A46 1.93577 -0.00285 0.00000 -0.10905 -0.10903 1.82674 A47 1.73440 0.00277 0.00000 -0.00045 -0.00445 1.72995 D1 -0.54496 -0.00066 0.00000 -0.00589 -0.00558 -0.55054 D2 2.97273 0.00012 0.00000 -0.04387 -0.04395 2.92878 D3 1.17415 0.00030 0.00000 -0.03093 -0.03154 1.14261 D4 2.76403 -0.00050 0.00000 -0.00314 -0.00288 2.76114 D5 -0.00148 0.00029 0.00000 -0.04111 -0.04125 -0.04273 D6 -1.80006 0.00047 0.00000 -0.02818 -0.02884 -1.82890 D7 -0.02118 0.00111 0.00000 -0.00030 -0.00064 -0.02183 D8 -2.98990 0.00070 0.00000 0.00284 0.00253 -2.98737 D9 2.95335 0.00098 0.00000 -0.00392 -0.00422 2.94912 D10 -0.01537 0.00056 0.00000 -0.00079 -0.00105 -0.01642 D11 0.48042 0.00034 0.00000 -0.05491 -0.05504 0.42538 D12 2.64709 0.00045 0.00000 -0.06795 -0.06777 2.57933 D13 -1.62111 0.00069 0.00000 -0.06768 -0.06781 -1.68893 D14 -3.02492 -0.00034 0.00000 -0.01547 -0.01552 -3.04043 D15 -0.85824 -0.00023 0.00000 -0.02851 -0.02825 -0.88649 D16 1.15674 0.00001 0.00000 -0.02825 -0.02830 1.12844 D17 -1.24602 -0.00115 0.00000 -0.04322 -0.04317 -1.28919 D18 0.92065 -0.00104 0.00000 -0.05625 -0.05591 0.86475 D19 2.93563 -0.00080 0.00000 -0.05599 -0.05595 2.87968 D20 -1.12658 0.00078 0.00000 -0.03832 -0.03892 -1.16550 D21 0.83189 -0.00021 0.00000 -0.04458 -0.04481 0.78707 D22 2.92441 0.00089 0.00000 -0.04362 -0.04333 2.88108 D23 0.99261 0.00057 0.00000 -0.04015 -0.04089 0.95172 D24 2.95108 -0.00042 0.00000 -0.04641 -0.04679 2.90429 D25 -1.23958 0.00068 0.00000 -0.04545 -0.04531 -1.28489 D26 3.04235 0.00039 0.00000 -0.04832 -0.04878 2.99356 D27 -1.28237 -0.00060 0.00000 -0.05458 -0.05468 -1.33705 D28 0.81016 0.00050 0.00000 -0.05362 -0.05320 0.75696 D29 0.09210 0.00003 0.00000 0.11285 0.11251 0.20462 D30 2.26480 -0.00116 0.00000 0.08042 0.07933 2.34414 D31 -1.95655 -0.00196 0.00000 0.08434 0.08437 -1.87218 D32 -2.07873 0.00130 0.00000 0.14041 0.14077 -1.93796 D33 0.09398 0.00011 0.00000 0.10798 0.10759 0.20156 D34 2.15581 -0.00069 0.00000 0.11191 0.11262 2.26843 D35 2.17884 0.00077 0.00000 0.13948 0.13917 2.31801 D36 -1.93164 -0.00042 0.00000 0.10706 0.10599 -1.82565 D37 0.13019 -0.00123 0.00000 0.11098 0.11102 0.24121 D38 -0.50171 0.00056 0.00000 0.05544 0.05557 -0.44615 D39 1.70247 -0.00007 0.00000 0.03571 0.03378 1.73625 D40 -2.52772 -0.00024 0.00000 0.03805 0.03742 -2.49030 D41 -0.64001 0.00016 0.00000 -0.12297 -0.12264 -0.76265 D42 2.91183 0.00051 0.00000 -0.05886 -0.05857 2.85326 D43 -2.80855 -0.00037 0.00000 -0.11025 -0.11067 -2.91922 D44 0.74329 -0.00001 0.00000 -0.04614 -0.04660 0.69669 D45 1.44754 -0.00005 0.00000 -0.11175 -0.11163 1.33590 D46 -1.28381 0.00030 0.00000 -0.04763 -0.04756 -1.33137 D47 -1.48576 -0.00044 0.00000 0.04783 0.04990 -1.43586 D48 0.71231 -0.00116 0.00000 0.02386 0.02431 0.73663 D49 2.71675 0.00063 0.00000 0.04384 0.04446 2.76120 D50 0.62599 0.00004 0.00000 0.06764 0.06699 0.69298 D51 -2.68981 0.00050 0.00000 0.06629 0.06564 -2.62417 D52 -2.94350 0.00001 0.00000 0.00417 0.00416 -2.93934 D53 0.02388 0.00047 0.00000 0.00282 0.00281 0.02669 D54 -0.51841 0.00048 0.00000 -0.11181 -0.11315 -0.63156 D55 0.13286 -0.00035 0.00000 -0.09605 -0.09315 0.03972 D56 -0.06216 0.00018 0.00000 0.01227 0.01239 -0.04978 D57 -2.75029 -0.00048 0.00000 0.06233 0.06164 -2.68865 D58 3.05469 0.00100 0.00000 0.03534 0.03560 3.09028 D59 0.36656 0.00034 0.00000 0.08539 0.08485 0.45141 D60 0.05985 -0.00022 0.00000 -0.00871 -0.00872 0.05113 D61 -3.06228 -0.00086 0.00000 -0.02659 -0.02696 -3.08924 D62 1.94453 0.00020 0.00000 -0.00079 -0.00051 1.94402 D63 0.03899 -0.00008 0.00000 -0.01109 -0.01108 0.02791 D64 -2.60654 0.00080 0.00000 -0.04710 -0.04758 -2.65412 D65 -1.65401 0.00055 0.00000 -0.07493 -0.07512 -1.72913 D66 2.72363 0.00027 0.00000 -0.08522 -0.08569 2.63795 D67 0.07810 0.00115 0.00000 -0.12123 -0.12219 -0.04408 D68 -2.25805 -0.00217 0.00000 0.05770 0.05686 -2.20119 D69 1.41195 -0.00249 0.00000 0.12643 0.12499 1.53694 D70 -1.94550 0.00001 0.00000 0.01118 0.01117 -1.93432 D71 1.21950 0.00021 0.00000 0.03666 0.03676 1.25626 D72 -0.00332 -0.00017 0.00000 0.00556 0.00565 0.00233 D73 -3.12151 0.00003 0.00000 0.03105 0.03124 -3.09027 D74 2.68547 -0.00130 0.00000 0.04211 0.04168 2.72715 D75 -0.43272 -0.00110 0.00000 0.06759 0.06727 -0.36545 D76 0.75909 0.00141 0.00000 0.06276 0.06301 0.82210 D77 -1.12825 0.00108 0.00000 0.09717 0.09819 -1.03006 D78 2.56421 0.00260 0.00000 0.06070 0.06105 2.62526 D79 -0.03561 0.00024 0.00000 0.00193 0.00192 -0.03369 D80 3.08747 0.00010 0.00000 -0.01819 -0.01823 3.06923 Item Value Threshold Converged? Maximum Force 0.012855 0.000450 NO RMS Force 0.002201 0.000300 NO Maximum Displacement 0.221079 0.001800 NO RMS Displacement 0.052043 0.001200 NO Predicted change in Energy=-4.032720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585084 2.482944 0.720752 2 6 0 0.679436 3.082042 0.725994 3 6 0 1.795348 2.504785 1.536571 4 6 0 1.624182 1.012500 1.818746 5 6 0 0.541512 0.399397 1.001067 6 6 0 -0.663090 1.107880 0.875349 7 1 0 2.782965 2.697158 1.004884 8 1 0 0.800226 4.128821 0.409754 9 1 0 -1.474809 3.066589 0.438429 10 1 0 2.579605 0.459539 1.637352 11 1 0 1.347859 0.866390 2.901313 12 1 0 0.539982 -0.702057 0.933449 13 1 0 -1.615869 0.575489 0.734594 14 1 0 1.854502 3.056016 2.515976 15 6 0 0.385303 0.059735 -1.590393 16 6 0 1.461447 0.758907 -0.815406 17 6 0 1.363037 2.135046 -1.115937 18 6 0 0.194662 2.289066 -2.050475 19 8 0 -0.376642 1.019413 -2.284612 20 1 0 2.393456 0.235170 -0.560187 21 1 0 2.157306 2.880193 -1.106082 22 8 0 -0.309293 3.223838 -2.651563 23 8 0 0.054720 -1.106523 -1.735000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399271 0.000000 3 C 2.516444 1.495164 0.000000 4 C 2.872047 2.523818 1.528345 0.000000 5 C 2.385155 2.700235 2.508292 1.488848 0.000000 6 C 1.385924 2.392070 2.903872 2.476027 1.403146 7 H 3.386794 2.156559 1.138018 2.200732 3.209958 8 H 2.173641 1.100157 2.213024 3.517900 3.784863 9 H 1.100889 2.173409 3.495063 3.965893 3.390579 10 H 3.866469 3.364333 2.192772 1.118706 2.135954 11 H 3.332321 3.176148 2.178786 1.126789 2.116415 12 H 3.384561 3.792346 3.496218 2.213356 1.103529 13 H 2.168200 3.398721 4.000218 3.444458 2.180896 14 H 3.082664 2.141376 1.125428 2.171437 3.328140 15 C 3.486400 3.819228 4.212410 3.750308 2.618289 16 C 3.085511 2.895584 2.948113 2.651329 2.067632 17 C 2.699933 2.181014 2.712821 3.152883 2.858161 18 C 2.885358 2.927900 3.933907 4.317872 3.605976 19 O 3.349266 3.799143 4.639537 4.565182 3.467436 20 H 3.945249 3.563257 3.147265 2.618271 2.427793 21 H 3.319011 2.362487 2.693614 3.511000 3.633898 22 O 3.463740 3.522156 4.742047 5.349019 4.695002 23 O 4.395946 4.898044 5.174409 4.425221 3.160826 6 7 8 9 10 6 C 0.000000 7 H 3.797088 0.000000 8 H 3.388829 2.516961 0.000000 9 H 2.164793 4.311147 2.510965 0.000000 10 H 3.393533 2.334162 4.258735 4.967132 0.000000 11 H 2.864744 3.001281 4.141404 4.344436 1.811166 12 H 2.174082 4.073173 4.866146 4.301991 2.450479 13 H 1.100472 4.891244 4.309200 2.512606 4.293066 14 H 3.581223 1.809481 2.588161 3.924363 2.835392 15 C 2.877086 4.409110 4.553044 4.076433 3.923410 16 C 2.737534 2.969289 3.646169 3.939428 2.712180 17 C 3.020842 2.613436 2.572865 3.367076 3.444991 18 C 3.269769 4.025055 3.131155 3.096178 4.757646 19 O 3.174151 4.859910 4.279375 3.579365 4.943143 20 H 3.487816 2.943221 4.317370 4.896696 2.216793 21 H 3.875796 2.209328 2.387153 3.951268 3.682979 22 O 4.128143 4.817578 3.379599 3.306237 5.863607 23 O 3.497536 5.423862 5.706538 4.947536 4.494480 11 12 13 14 15 11 H 0.000000 12 H 2.642949 0.000000 13 H 3.682794 2.513834 0.000000 14 H 2.280271 4.284329 4.622749 0.000000 15 C 4.663971 2.640839 3.110668 5.291362 0.000000 16 C 3.720007 2.458050 3.450509 4.065625 1.499178 17 C 4.212840 3.595352 3.838042 3.778957 2.342645 18 C 5.279590 4.239088 3.737777 4.918918 2.284280 19 O 5.467278 3.762921 3.293684 5.671984 1.408361 20 H 3.670652 2.558262 4.226932 4.208375 2.263797 21 H 4.557392 4.428085 4.789217 3.638943 3.365937 22 O 6.256049 5.383887 4.492989 5.604787 3.408826 23 O 5.201922 2.742206 3.423292 6.215846 1.220800 16 17 18 19 20 16 C 0.000000 17 C 1.412006 0.000000 18 C 2.339129 1.504055 0.000000 19 O 2.367489 2.374220 1.411817 0.000000 20 H 1.099125 2.231624 3.357698 3.355908 0.000000 21 H 2.251347 1.089130 2.256829 3.357429 2.711072 22 O 3.547236 2.517996 1.220277 2.235773 4.539917 23 O 2.510849 3.550028 3.413083 2.237800 2.941090 21 22 23 21 H 0.000000 22 O 2.930992 0.000000 23 O 4.550858 4.441241 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904574 0.891139 1.368443 2 6 0 1.407021 1.388048 0.160723 3 6 0 2.399467 0.602478 -0.635170 4 6 0 2.335754 -0.899822 -0.361540 5 6 0 1.127615 -1.285292 0.418513 6 6 0 0.771823 -0.480945 1.511791 7 1 0 2.240734 0.810982 -1.742606 8 1 0 1.341440 2.461938 -0.069075 9 1 0 0.475942 1.576799 2.115505 10 1 0 2.357055 -1.481123 -1.317122 11 1 0 3.235323 -1.207802 0.243090 12 1 0 0.861130 -2.356157 0.415325 13 1 0 0.250555 -0.911660 2.380010 14 1 0 3.433847 0.973252 -0.391914 15 6 0 -1.403140 -1.166766 -0.242293 16 6 0 -0.221021 -0.688972 -1.030861 17 6 0 -0.278391 0.721700 -1.052615 18 6 0 -1.480629 1.116198 -0.239488 19 8 0 -2.108090 -0.050632 0.248395 20 1 0 0.206278 -1.314185 -1.827479 21 1 0 0.111267 1.395192 -1.814705 22 8 0 -2.024185 2.173442 0.035941 23 8 0 -1.854227 -2.264539 0.043658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528272 0.8747750 0.6625486 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 469.9193048542 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008717 0.000734 0.000946 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489368641564E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.000747632 0.003676950 0.000829375 2 6 0.006943349 -0.007124824 -0.007606542 3 6 0.004151337 0.000111479 -0.001873776 4 6 0.000738311 0.005043464 0.001704729 5 6 0.006111287 -0.003630750 -0.003074889 6 6 -0.003736672 -0.001217511 -0.002975368 7 1 -0.007615148 -0.002432728 0.004828357 8 1 -0.000863960 0.001283251 0.001053084 9 1 -0.000252852 0.000433388 0.001157506 10 1 0.002928189 0.001389943 0.001546746 11 1 0.001833101 0.000692574 -0.000333765 12 1 -0.001200196 -0.000772997 0.001959712 13 1 0.000080190 0.000015655 -0.000103597 14 1 -0.000883672 -0.000017076 -0.001009469 15 6 0.005039792 0.005114686 -0.002459630 16 6 -0.008375331 -0.009593429 0.001680052 17 6 -0.016342825 0.009317606 0.001511859 18 6 0.009873803 -0.004422483 0.003789247 19 8 0.002757833 0.001657246 0.001153648 20 1 -0.003288365 0.001209647 -0.000912566 21 1 0.003246605 -0.001050641 -0.003323838 22 8 -0.000196090 -0.000409971 0.002116625 23 8 -0.000201051 0.000726521 0.000342500 ------------------------------------------------------------------- Cartesian Forces: Max 0.016342825 RMS 0.004144942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012142467 RMS 0.002004959 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 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 --- -0.07367 -0.00839 0.00112 0.00442 0.00684 Eigenvalues --- 0.00847 0.01166 0.01315 0.01363 0.01555 Eigenvalues --- 0.01622 0.02058 0.02219 0.02248 0.02543 Eigenvalues --- 0.02972 0.03228 0.03401 0.03774 0.03890 Eigenvalues --- 0.04256 0.04572 0.04684 0.04899 0.05300 Eigenvalues --- 0.05859 0.06074 0.07931 0.08806 0.09051 Eigenvalues --- 0.10581 0.10960 0.11163 0.11931 0.14240 Eigenvalues --- 0.15554 0.16447 0.17272 0.18359 0.22228 Eigenvalues --- 0.22481 0.23987 0.25947 0.27991 0.28400 Eigenvalues --- 0.30118 0.31743 0.32048 0.35234 0.36160 Eigenvalues --- 0.36450 0.36564 0.37574 0.44204 0.48510 Eigenvalues --- 0.51980 0.55687 0.64388 0.64562 0.73652 Eigenvalues --- 0.86480 1.17742 1.18815 Eigenvectors required to have negative eigenvalues: R6 R17 D1 D75 D4 1 0.53735 0.19198 0.18895 0.17171 0.16610 D45 D43 D74 D65 D66 1 0.15979 0.15780 0.15515 0.15282 0.14944 RFO step: Lambda0=4.713250645D-04 Lambda=-9.27385591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.08639823 RMS(Int)= 0.00321059 Iteration 2 RMS(Cart)= 0.00408932 RMS(Int)= 0.00112589 Iteration 3 RMS(Cart)= 0.00000720 RMS(Int)= 0.00112587 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64424 0.00023 0.00000 -0.01218 -0.01172 2.63252 R2 2.61902 0.00373 0.00000 0.02614 0.02587 2.64489 R3 2.08038 0.00014 0.00000 0.00040 0.00040 2.08078 R4 2.82545 -0.00148 0.00000 -0.00211 -0.00295 2.82250 R5 2.07900 0.00082 0.00000 0.01054 0.01054 2.08953 R6 4.12152 -0.00758 0.00000 -0.07486 -0.07420 4.04732 R7 2.88815 -0.00419 0.00000 -0.00255 -0.00032 2.88783 R8 2.15054 -0.00842 0.00000 -0.04406 -0.04360 2.10694 R9 2.12675 -0.00093 0.00000 -0.00169 -0.00169 2.12506 R10 2.81351 0.00181 0.00000 -0.00957 -0.00965 2.80386 R11 2.11405 -0.00027 0.00000 0.01243 0.01202 2.12607 R12 2.12932 -0.00086 0.00000 0.00181 0.00181 2.13113 R13 2.65156 0.00525 0.00000 -0.00015 -0.00085 2.65071 R14 2.08537 0.00065 0.00000 0.00153 0.00153 2.08690 R15 2.07959 -0.00006 0.00000 -0.00019 -0.00019 2.07940 R16 4.17502 0.00069 0.00000 -0.16814 -0.16728 4.00775 R17 4.18913 0.00126 0.00000 0.08303 0.08261 4.27174 R18 2.83304 -0.00616 0.00000 -0.03413 -0.03420 2.79883 R19 2.66142 -0.00264 0.00000 0.00582 0.00604 2.66746 R20 2.30698 -0.00068 0.00000 0.00181 0.00181 2.30879 R21 2.66830 0.00251 0.00000 0.01458 0.01255 2.68085 R22 2.07705 -0.00141 0.00000 -0.00400 -0.00379 2.07325 R23 2.84225 -0.01214 0.00000 -0.04208 -0.04216 2.80009 R24 2.05816 0.00078 0.00000 0.01736 0.01609 2.07425 R25 2.66795 -0.00341 0.00000 -0.01189 -0.01167 2.65628 R26 2.30599 -0.00128 0.00000 0.00274 0.00274 2.30873 A1 2.06603 -0.00159 0.00000 -0.00066 -0.00049 2.06554 A2 2.09941 0.00061 0.00000 0.00357 0.00331 2.10271 A3 2.10496 0.00101 0.00000 0.00132 0.00113 2.10609 A4 2.10738 0.00046 0.00000 0.00578 0.00532 2.11270 A5 2.10078 0.00032 0.00000 0.00925 0.00856 2.10935 A6 1.66512 -0.00156 0.00000 0.01872 0.02081 1.68592 A7 2.02778 -0.00106 0.00000 -0.02512 -0.02443 2.00335 A8 1.62711 0.00201 0.00000 0.01529 0.01251 1.63962 A9 1.70718 0.00050 0.00000 -0.00372 -0.00354 1.70364 A10 1.97521 0.00248 0.00000 0.01205 0.01067 1.98588 A11 1.90621 -0.00021 0.00000 -0.01495 -0.01743 1.88878 A12 1.89855 -0.00092 0.00000 0.00967 0.01129 1.90984 A13 1.92677 -0.00153 0.00000 -0.00152 0.00243 1.92920 A14 1.90017 -0.00055 0.00000 -0.00864 -0.00963 1.89055 A15 1.85269 0.00062 0.00000 0.00310 0.00245 1.85514 A16 1.96289 -0.00010 0.00000 0.01270 0.01261 1.97550 A17 1.93589 0.00165 0.00000 0.02474 0.02743 1.96333 A18 1.90864 -0.00140 0.00000 -0.04406 -0.04543 1.86322 A19 1.90546 -0.00204 0.00000 -0.02595 -0.02805 1.87741 A20 1.87122 0.00200 0.00000 0.01983 0.02101 1.89223 A21 1.87667 -0.00011 0.00000 0.01259 0.01285 1.88952 A22 2.05508 -0.00117 0.00000 0.00453 0.00375 2.05882 A23 2.03273 0.00091 0.00000 0.00830 0.00845 2.04118 A24 2.09127 -0.00006 0.00000 0.00420 0.00423 2.09550 A25 2.05177 -0.00010 0.00000 0.02157 0.02028 2.07205 A26 2.11117 0.00022 0.00000 -0.01264 -0.01247 2.09870 A27 2.10652 0.00012 0.00000 -0.00163 -0.00148 2.10504 A28 1.78712 0.00081 0.00000 0.05819 0.05643 1.84355 A29 1.71030 -0.00447 0.00000 -0.05513 -0.05729 1.65301 A30 1.90221 -0.00055 0.00000 -0.00150 -0.00188 1.90033 A31 2.34780 0.00045 0.00000 0.00965 0.00979 2.35759 A32 2.03318 0.00011 0.00000 -0.00813 -0.00799 2.02519 A33 1.86970 -0.00110 0.00000 -0.00032 0.00007 1.86977 A34 2.10190 0.00212 0.00000 0.02340 0.02416 2.12606 A35 2.18086 -0.00215 0.00000 0.01135 0.00770 2.18856 A36 1.83928 -0.00132 0.00000 -0.00152 -0.00178 1.83750 A37 1.80987 0.00155 0.00000 0.06609 0.06565 1.87552 A38 1.49459 0.00036 0.00000 -0.02252 -0.02140 1.47319 A39 1.86104 0.00024 0.00000 -0.00138 -0.00102 1.86002 A40 2.23196 0.00000 0.00000 0.01300 0.01012 2.24208 A41 2.09679 -0.00048 0.00000 -0.02810 -0.02640 2.07039 A42 1.90212 0.00150 0.00000 0.00760 0.00722 1.90934 A43 2.35367 -0.00125 0.00000 -0.00780 -0.00761 2.34607 A44 2.02649 -0.00024 0.00000 0.00014 0.00033 2.02682 A45 1.88823 -0.00012 0.00000 -0.00422 -0.00439 1.88384 A46 1.82674 0.00372 0.00000 0.13794 0.13743 1.96417 A47 1.72995 -0.00084 0.00000 -0.01376 -0.01666 1.71330 D1 -0.55054 -0.00074 0.00000 0.02325 0.02457 -0.52596 D2 2.92878 0.00043 0.00000 0.06293 0.06418 2.99296 D3 1.14261 0.00074 0.00000 0.05363 0.05322 1.19583 D4 2.76114 -0.00106 0.00000 -0.00478 -0.00402 2.75712 D5 -0.04273 0.00011 0.00000 0.03490 0.03559 -0.00714 D6 -1.82890 0.00042 0.00000 0.02560 0.02463 -1.80427 D7 -0.02183 0.00130 0.00000 0.05753 0.05735 0.03552 D8 -2.98737 -0.00027 0.00000 0.01121 0.01088 -2.97648 D9 2.94912 0.00158 0.00000 0.08588 0.08621 3.03533 D10 -0.01642 0.00000 0.00000 0.03956 0.03975 0.02333 D11 0.42538 0.00045 0.00000 -0.06887 -0.06953 0.35586 D12 2.57933 0.00004 0.00000 -0.07350 -0.07196 2.50736 D13 -1.68893 0.00017 0.00000 -0.07263 -0.07245 -1.76137 D14 -3.04043 -0.00043 0.00000 -0.10088 -0.10114 -3.14157 D15 -0.88649 -0.00084 0.00000 -0.10551 -0.10358 -0.99007 D16 1.12844 -0.00071 0.00000 -0.10464 -0.10406 1.02438 D17 -1.28919 0.00099 0.00000 -0.10095 -0.10257 -1.39176 D18 0.86475 0.00059 0.00000 -0.10558 -0.10500 0.75975 D19 2.87968 0.00071 0.00000 -0.10471 -0.10549 2.77419 D20 -1.16550 0.00064 0.00000 0.01150 0.00995 -1.15555 D21 0.78707 0.00102 0.00000 0.03547 0.03519 0.82226 D22 2.88108 0.00069 0.00000 0.00463 0.00559 2.88667 D23 0.95172 0.00120 0.00000 0.02187 0.02025 0.97197 D24 2.90429 0.00158 0.00000 0.04585 0.04549 2.94978 D25 -1.28489 0.00125 0.00000 0.01501 0.01589 -1.26900 D26 2.99356 0.00055 0.00000 -0.00140 -0.00284 2.99073 D27 -1.33705 0.00093 0.00000 0.02257 0.02241 -1.31464 D28 0.75696 0.00061 0.00000 -0.00827 -0.00719 0.74976 D29 0.20462 0.00101 0.00000 0.04263 0.04211 0.24672 D30 2.34414 -0.00049 0.00000 0.03623 0.03521 2.37934 D31 -1.87218 -0.00050 0.00000 0.03919 0.03845 -1.83373 D32 -1.93796 0.00066 0.00000 0.05460 0.05537 -1.88259 D33 0.20156 -0.00085 0.00000 0.04820 0.04847 0.25003 D34 2.26843 -0.00085 0.00000 0.05116 0.05171 2.32014 D35 2.31801 0.00109 0.00000 0.05674 0.05666 2.37467 D36 -1.82565 -0.00042 0.00000 0.05034 0.04975 -1.77590 D37 0.24121 -0.00042 0.00000 0.05331 0.05300 0.29421 D38 -0.44615 0.00060 0.00000 0.11652 0.11850 -0.32764 D39 1.73625 0.00254 0.00000 0.12032 0.12153 1.85778 D40 -2.49030 0.00145 0.00000 0.11103 0.11276 -2.37754 D41 -0.76265 0.00030 0.00000 0.03728 0.03853 -0.72412 D42 2.85326 0.00101 0.00000 0.00002 0.00084 2.85410 D43 -2.91922 -0.00026 0.00000 0.01559 0.01522 -2.90400 D44 0.69669 0.00044 0.00000 -0.02167 -0.02247 0.67422 D45 1.33590 -0.00017 0.00000 0.00345 0.00366 1.33956 D46 -1.33137 0.00053 0.00000 -0.03381 -0.03404 -1.36541 D47 -1.43586 -0.00148 0.00000 0.10166 0.09929 -1.33657 D48 0.73663 -0.00192 0.00000 0.11650 0.11398 0.85061 D49 2.76120 -0.00067 0.00000 0.13318 0.13080 2.89200 D50 0.69298 -0.00160 0.00000 -0.09014 -0.09089 0.60209 D51 -2.62417 -0.00002 0.00000 -0.04513 -0.04541 -2.66958 D52 -2.93934 -0.00207 0.00000 -0.05045 -0.05081 -2.99015 D53 0.02669 -0.00049 0.00000 -0.00544 -0.00532 0.02137 D54 -0.63156 0.00202 0.00000 -0.10938 -0.11250 -0.74406 D55 0.03972 0.00121 0.00000 -0.04819 -0.04858 -0.00886 D56 -0.04978 -0.00085 0.00000 -0.00365 -0.00345 -0.05323 D57 -2.68865 0.00193 0.00000 -0.06648 -0.06550 -2.75414 D58 3.09028 -0.00081 0.00000 0.01281 0.01266 3.10294 D59 0.45141 0.00197 0.00000 -0.05001 -0.04938 0.40202 D60 0.05113 0.00056 0.00000 -0.00832 -0.00817 0.04296 D61 -3.08924 0.00053 0.00000 -0.02145 -0.02085 -3.11009 D62 1.94402 0.00213 0.00000 0.08627 0.08584 2.02986 D63 0.02791 0.00086 0.00000 0.01359 0.01330 0.04121 D64 -2.65412 0.00154 0.00000 0.06010 0.05971 -2.59441 D65 -1.72913 0.00077 0.00000 0.15687 0.15661 -1.57251 D66 2.63795 -0.00050 0.00000 0.08419 0.08407 2.72202 D67 -0.04408 0.00018 0.00000 0.13070 0.13049 0.08640 D68 -2.20119 -0.00500 0.00000 -0.01296 -0.01401 -2.21521 D69 1.53694 -0.00236 0.00000 -0.08510 -0.08690 1.45005 D70 -1.93432 0.00021 0.00000 -0.04400 -0.04446 -1.97878 D71 1.25626 -0.00021 0.00000 -0.04253 -0.04300 1.21326 D72 0.00233 -0.00053 0.00000 -0.01889 -0.01852 -0.01619 D73 -3.09027 -0.00094 0.00000 -0.01742 -0.01706 -3.10733 D74 2.72715 -0.00101 0.00000 -0.04879 -0.04884 2.67831 D75 -0.36545 -0.00143 0.00000 -0.04733 -0.04739 -0.41283 D76 0.82210 -0.00186 0.00000 0.03651 0.03603 0.85813 D77 -1.03006 -0.00047 0.00000 0.05429 0.05395 -0.97611 D78 2.62526 0.00011 0.00000 0.09835 0.09789 2.72315 D79 -0.03369 -0.00003 0.00000 0.01680 0.01658 -0.01711 D80 3.06923 0.00025 0.00000 0.01534 0.01512 3.08435 Item Value Threshold Converged? Maximum Force 0.012142 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.435302 0.001800 NO RMS Displacement 0.085876 0.001200 NO Predicted change in Energy=-4.658118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585340 2.448983 0.741193 2 6 0 0.673966 3.043823 0.710247 3 6 0 1.812225 2.479011 1.495236 4 6 0 1.623011 1.014451 1.888400 5 6 0 0.524984 0.347454 1.146150 6 6 0 -0.662282 1.065998 0.942074 7 1 0 2.744867 2.606181 0.897647 8 1 0 0.793722 4.103185 0.416890 9 1 0 -1.483696 3.029358 0.479390 10 1 0 2.555694 0.403987 1.736041 11 1 0 1.368725 1.003018 2.987044 12 1 0 0.507373 -0.756602 1.163800 13 1 0 -1.621059 0.540411 0.818286 14 1 0 1.954491 3.081483 2.434046 15 6 0 0.423987 0.091586 -1.726610 16 6 0 1.420062 0.774561 -0.869306 17 6 0 1.316201 2.164418 -1.134008 18 6 0 0.214639 2.327289 -2.111554 19 8 0 -0.310408 1.064876 -2.437851 20 1 0 2.320202 0.262071 -0.507686 21 1 0 2.104952 2.926949 -1.098712 22 8 0 -0.275236 3.281351 -2.696715 23 8 0 0.109683 -1.071502 -1.929427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393070 0.000000 3 C 2.513524 1.493605 0.000000 4 C 2.872417 2.531222 1.528175 0.000000 5 C 2.411065 2.735436 2.514436 1.483739 0.000000 6 C 1.399615 2.398144 2.902720 2.474015 1.402695 7 H 3.337583 2.124919 1.114946 2.184894 3.176709 8 H 2.177927 1.105734 2.199573 3.520418 3.835304 9 H 1.101100 2.170025 3.492553 3.961917 3.416427 10 H 3.877863 3.400277 2.217308 1.125067 2.115407 11 H 3.309536 3.135504 2.144934 1.127746 2.128510 12 H 3.412974 3.831018 3.504523 2.215021 1.104338 13 H 2.172857 3.397924 4.000485 3.448746 2.179502 14 H 3.117137 2.147707 1.124533 2.163384 3.343214 15 C 3.558948 3.836205 4.243501 3.918882 2.885900 16 C 3.069044 2.863773 2.941088 2.775550 2.246252 17 C 2.685742 2.141750 2.694054 3.248308 3.021010 18 C 2.965290 2.947365 3.947688 4.439222 3.824748 19 O 3.478169 3.846523 4.687699 4.738892 3.749351 20 H 3.845056 3.454215 3.030604 2.606411 2.442390 21 H 3.294142 2.309483 2.648566 3.579491 3.766895 22 O 3.550804 3.544685 4.751178 5.455772 4.900583 23 O 4.473151 4.921605 5.218535 4.606209 3.412489 6 7 8 9 10 6 C 0.000000 7 H 3.739358 0.000000 8 H 3.408852 2.505816 0.000000 9 H 2.177976 4.270218 2.518659 0.000000 10 H 3.379942 2.363969 4.304506 4.978796 0.000000 11 H 2.882856 2.971444 4.067845 4.304729 1.825580 12 H 2.176953 4.047904 4.925181 4.332005 2.422817 13 H 1.100372 4.830633 4.322690 2.515666 4.278569 14 H 3.624315 1.791961 2.541688 3.955316 2.831543 15 C 3.041600 4.312354 4.563357 4.139589 4.078201 16 C 2.775282 2.869158 3.623029 3.915980 2.866150 17 C 3.070999 2.522669 2.537141 3.345235 3.587846 18 C 3.418259 3.941463 3.143592 3.176513 4.897307 19 O 3.398192 4.778689 4.312768 3.707572 5.106142 20 H 3.412230 2.765891 4.235462 4.806437 2.260510 21 H 3.909671 2.120809 2.323769 3.921643 3.821561 22 O 4.277660 4.743027 3.393024 3.407568 5.995224 23 O 3.662015 5.334969 5.722805 5.015806 4.647117 11 12 13 14 15 11 H 0.000000 12 H 2.676267 0.000000 13 H 3.722409 2.516317 0.000000 14 H 2.229113 4.294015 4.674643 0.000000 15 C 4.893033 3.013445 3.295474 5.347241 0.000000 16 C 3.863453 2.703883 3.485859 4.064435 1.481078 17 C 4.281901 3.803483 3.882827 3.738907 2.333208 18 C 5.392710 4.508218 3.891874 4.925279 2.278241 19 O 5.679155 4.118063 3.548985 5.738627 1.411557 20 H 3.696951 2.667941 4.167639 4.091040 2.260636 21 H 4.575690 4.608662 4.822199 3.539335 3.355471 22 O 6.340231 5.641021 4.656095 5.597886 3.406555 23 O 5.482746 3.134545 3.625418 6.300039 1.221759 16 17 18 19 20 16 C 0.000000 17 C 1.418646 0.000000 18 C 2.325337 1.481744 0.000000 19 O 2.353538 2.356874 1.405642 0.000000 20 H 1.097118 2.240362 3.357219 3.360081 0.000000 21 H 2.270347 1.097646 2.226819 3.330851 2.738105 22 O 3.535174 2.494447 1.221730 2.231817 4.543589 23 O 2.499780 3.543947 3.405286 2.235863 2.947230 21 22 23 21 H 0.000000 22 O 2.888686 0.000000 23 O 4.545195 4.436691 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951899 0.878059 1.366051 2 6 0 1.346206 1.409404 0.140148 3 6 0 2.328226 0.694703 -0.729160 4 6 0 2.453479 -0.796695 -0.420353 5 6 0 1.356907 -1.309814 0.437390 6 6 0 0.935624 -0.513753 1.512731 7 1 0 2.030548 0.850314 -1.792305 8 1 0 1.242396 2.490152 -0.069267 9 1 0 0.535788 1.530312 2.149529 10 1 0 2.480376 -1.428142 -1.351119 11 1 0 3.429103 -0.934265 0.128321 12 1 0 1.219920 -2.405048 0.472873 13 1 0 0.485246 -0.971718 2.406178 14 1 0 3.342616 1.166062 -0.613362 15 6 0 -1.441664 -1.195561 -0.257854 16 6 0 -0.261150 -0.676128 -0.985979 17 6 0 -0.354059 0.739442 -0.976698 18 6 0 -1.563736 1.078424 -0.190989 19 8 0 -2.188143 -0.105321 0.238773 20 1 0 0.259692 -1.273815 -1.744374 21 1 0 -0.002379 1.451700 -1.734217 22 8 0 -2.126011 2.121668 0.105847 23 8 0 -1.877558 -2.306852 0.002383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528899 0.8300711 0.6355020 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 466.3402682086 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.008599 -0.013280 -0.017264 Ang= -2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474722871233E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.005397371 0.002462426 0.001558852 2 6 -0.004995991 0.001605364 0.005851794 3 6 -0.001682326 -0.004816671 0.001085347 4 6 0.004024969 0.002901166 -0.003439778 5 6 -0.021441391 0.010522151 0.000821239 6 6 0.010620803 -0.009824798 0.000897033 7 1 0.006653289 -0.000834795 -0.000452460 8 1 -0.002478417 -0.001690578 0.000549417 9 1 0.000279239 -0.000999355 -0.000683730 10 1 0.001591971 0.006265925 0.002682537 11 1 0.000732519 -0.004202112 -0.000971488 12 1 0.001241430 0.002721831 -0.003604776 13 1 0.000513470 -0.000025608 -0.001710878 14 1 -0.001955036 0.001226300 -0.000476582 15 6 -0.005299924 -0.002294474 0.003073065 16 6 0.008199452 0.012845221 -0.001755536 17 6 0.006716337 -0.015159596 0.004581586 18 6 -0.005299172 0.003447566 -0.006215697 19 8 -0.000394579 -0.002114367 -0.001366992 20 1 -0.004190198 0.000905243 -0.000814613 21 1 0.001015609 -0.004535986 -0.000975582 22 8 -0.000437407 -0.000775995 0.001509618 23 8 0.001187980 0.002371145 -0.000142376 ------------------------------------------------------------------- Cartesian Forces: Max 0.021441391 RMS 0.005121705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016306508 RMS 0.002614452 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 --- -0.07480 -0.00272 0.00058 0.00475 0.00707 Eigenvalues --- 0.00855 0.01191 0.01330 0.01396 0.01586 Eigenvalues --- 0.01735 0.02075 0.02229 0.02274 0.02681 Eigenvalues --- 0.02998 0.03231 0.03398 0.03816 0.03965 Eigenvalues --- 0.04414 0.04605 0.04805 0.05075 0.05462 Eigenvalues --- 0.05861 0.06133 0.08030 0.08829 0.09219 Eigenvalues --- 0.10588 0.10986 0.11217 0.11937 0.14350 Eigenvalues --- 0.15685 0.16452 0.17484 0.18373 0.22360 Eigenvalues --- 0.22633 0.24010 0.25898 0.27964 0.28441 Eigenvalues --- 0.30094 0.31539 0.33026 0.35209 0.36222 Eigenvalues --- 0.36467 0.36568 0.37631 0.44146 0.48507 Eigenvalues --- 0.51520 0.55664 0.64326 0.64746 0.73626 Eigenvalues --- 0.86292 1.17747 1.18821 Eigenvectors required to have negative eigenvalues: R6 R17 D1 D4 D65 1 0.52737 0.19743 0.19104 0.16712 0.16600 D43 D45 D75 D66 A46 1 0.16211 0.16081 0.15968 0.15796 0.15267 RFO step: Lambda0=8.175790183D-05 Lambda=-5.71893581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.06556482 RMS(Int)= 0.00258205 Iteration 2 RMS(Cart)= 0.00293626 RMS(Int)= 0.00106838 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00106837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00512 0.00000 -0.00357 -0.00356 2.62896 R2 2.64489 -0.00135 0.00000 -0.00272 -0.00229 2.64259 R3 2.08078 -0.00059 0.00000 0.00166 0.00166 2.08244 R4 2.82250 -0.00147 0.00000 -0.00758 -0.00936 2.81314 R5 2.08953 -0.00203 0.00000 -0.00714 -0.00714 2.08239 R6 4.04732 0.00367 0.00000 -0.06892 -0.06902 3.97830 R7 2.88783 -0.00634 0.00000 -0.02177 -0.02177 2.86606 R8 2.10694 0.00583 0.00000 0.00999 0.00918 2.11613 R9 2.12506 0.00001 0.00000 -0.00164 -0.00164 2.12342 R10 2.80386 0.00548 0.00000 0.03311 0.03309 2.83695 R11 2.12607 -0.00246 0.00000 -0.02427 -0.02395 2.10212 R12 2.13113 -0.00107 0.00000 -0.00058 -0.00058 2.13055 R13 2.65071 -0.01631 0.00000 -0.03387 -0.03347 2.61724 R14 2.08690 -0.00280 0.00000 -0.00526 -0.00526 2.08163 R15 2.07940 -0.00024 0.00000 -0.00228 -0.00228 2.07713 R16 4.00775 0.00145 0.00000 -0.03955 -0.03856 3.96919 R17 4.27174 -0.00128 0.00000 -0.08880 -0.08852 4.18323 R18 2.79883 0.00239 0.00000 -0.00386 -0.00386 2.79498 R19 2.66746 -0.00043 0.00000 0.00859 0.00862 2.67608 R20 2.30879 -0.00254 0.00000 -0.00198 -0.00198 2.30681 R21 2.68085 -0.01333 0.00000 -0.00857 -0.00907 2.67179 R22 2.07325 -0.00469 0.00000 0.01400 0.01381 2.08706 R23 2.80009 0.00801 0.00000 0.03655 0.03654 2.83663 R24 2.07425 -0.00095 0.00000 0.00933 0.00971 2.08396 R25 2.65628 0.00076 0.00000 -0.00322 -0.00319 2.65309 R26 2.30873 -0.00115 0.00000 -0.00244 -0.00244 2.30630 A1 2.06554 0.00014 0.00000 0.01371 0.01305 2.07859 A2 2.10271 0.00044 0.00000 -0.00140 -0.00122 2.10149 A3 2.10609 -0.00085 0.00000 -0.01596 -0.01589 2.09020 A4 2.11270 0.00153 0.00000 0.04323 0.04263 2.15532 A5 2.10935 -0.00147 0.00000 -0.06255 -0.06235 2.04700 A6 1.68592 -0.00164 0.00000 -0.01841 -0.01638 1.66954 A7 2.00335 0.00036 0.00000 0.01005 0.01061 2.01396 A8 1.63962 -0.00105 0.00000 -0.02143 -0.02350 1.61612 A9 1.70364 0.00168 0.00000 0.06940 0.07012 1.77376 A10 1.98588 -0.00142 0.00000 -0.03001 -0.03140 1.95448 A11 1.88878 0.00254 0.00000 0.04744 0.04589 1.93468 A12 1.90984 -0.00147 0.00000 -0.03159 -0.03064 1.87919 A13 1.92920 -0.00199 0.00000 -0.03732 -0.03593 1.89327 A14 1.89055 0.00184 0.00000 0.03332 0.03340 1.92394 A15 1.85514 0.00061 0.00000 0.02089 0.02174 1.87688 A16 1.97550 -0.00274 0.00000 -0.00174 -0.00166 1.97384 A17 1.96333 -0.00338 0.00000 -0.11459 -0.11301 1.85032 A18 1.86322 0.00377 0.00000 0.06266 0.06367 1.92689 A19 1.87741 0.00557 0.00000 0.09257 0.09231 1.96971 A20 1.89223 -0.00119 0.00000 -0.06745 -0.06795 1.82427 A21 1.88952 -0.00213 0.00000 0.02842 0.03054 1.92005 A22 2.05882 0.00441 0.00000 0.04224 0.04126 2.10008 A23 2.04118 -0.00125 0.00000 -0.02035 -0.02202 2.01916 A24 2.09550 -0.00216 0.00000 0.01196 0.01110 2.10660 A25 2.07205 -0.00182 0.00000 -0.03675 -0.03736 2.03469 A26 2.09870 0.00072 0.00000 0.00895 0.00833 2.10703 A27 2.10504 0.00092 0.00000 0.02087 0.02027 2.12531 A28 1.84355 -0.00241 0.00000 -0.00351 -0.00616 1.83739 A29 1.65301 -0.00043 0.00000 0.00143 0.00043 1.65344 A30 1.90033 0.00124 0.00000 0.00167 0.00156 1.90189 A31 2.35759 -0.00063 0.00000 0.00483 0.00460 2.36219 A32 2.02519 -0.00059 0.00000 -0.00607 -0.00631 2.01888 A33 1.86977 0.00145 0.00000 0.00566 0.00562 1.87538 A34 2.12606 -0.00034 0.00000 -0.01143 -0.01283 2.11324 A35 2.18856 -0.00067 0.00000 0.04568 0.04303 2.23159 A36 1.83750 0.00034 0.00000 0.01809 0.01769 1.85519 A37 1.87552 -0.00212 0.00000 0.00197 0.00140 1.87692 A38 1.47319 0.00145 0.00000 0.04155 0.04236 1.51555 A39 1.86002 0.00115 0.00000 -0.00269 -0.00243 1.85759 A40 2.24208 -0.00195 0.00000 -0.04962 -0.05091 2.19117 A41 2.07039 0.00071 0.00000 0.01888 0.01792 2.08830 A42 1.90934 -0.00144 0.00000 -0.00790 -0.00817 1.90117 A43 2.34607 0.00079 0.00000 -0.00211 -0.00244 2.34362 A44 2.02682 0.00067 0.00000 0.01191 0.01157 2.03839 A45 1.88384 -0.00235 0.00000 0.00308 0.00320 1.88704 A46 1.96417 -0.00085 0.00000 0.02206 0.01937 1.98354 A47 1.71330 0.00082 0.00000 -0.06405 -0.06563 1.64767 D1 -0.52596 -0.00089 0.00000 0.03201 0.03261 -0.49336 D2 2.99296 -0.00226 0.00000 0.05906 0.05848 3.05144 D3 1.19583 -0.00284 0.00000 0.00408 0.00205 1.19788 D4 2.75712 0.00131 0.00000 0.06237 0.06345 2.82057 D5 -0.00714 -0.00007 0.00000 0.08941 0.08932 0.08218 D6 -1.80427 -0.00064 0.00000 0.03444 0.03289 -1.77138 D7 0.03552 0.00083 0.00000 0.03110 0.03086 0.06638 D8 -2.97648 0.00234 0.00000 0.08995 0.09007 -2.88641 D9 3.03533 -0.00126 0.00000 0.00192 0.00144 3.03677 D10 0.02333 0.00024 0.00000 0.06076 0.06065 0.08399 D11 0.35586 -0.00097 0.00000 -0.08885 -0.08866 0.26720 D12 2.50736 -0.00262 0.00000 -0.12217 -0.12316 2.38420 D13 -1.76137 -0.00129 0.00000 -0.08825 -0.08912 -1.85049 D14 -3.14157 -0.00007 0.00000 -0.12982 -0.12912 3.01250 D15 -0.99007 -0.00172 0.00000 -0.16315 -0.16362 -1.15368 D16 1.02438 -0.00039 0.00000 -0.12922 -0.12958 0.89480 D17 -1.39176 0.00135 0.00000 -0.06142 -0.06073 -1.45249 D18 0.75975 -0.00030 0.00000 -0.09475 -0.09523 0.66451 D19 2.77419 0.00103 0.00000 -0.06082 -0.06119 2.71300 D20 -1.15555 -0.00167 0.00000 -0.07419 -0.07406 -1.22961 D21 0.82226 -0.00112 0.00000 -0.06807 -0.06795 0.75431 D22 2.88667 -0.00006 0.00000 -0.03547 -0.03548 2.85119 D23 0.97197 -0.00056 0.00000 -0.03683 -0.03692 0.93505 D24 2.94978 -0.00001 0.00000 -0.03070 -0.03081 2.91897 D25 -1.26900 0.00105 0.00000 0.00189 0.00166 -1.26734 D26 2.99073 -0.00014 0.00000 -0.02071 -0.02084 2.96989 D27 -1.31464 0.00040 0.00000 -0.01459 -0.01473 -1.32937 D28 0.74976 0.00146 0.00000 0.01800 0.01774 0.76751 D29 0.24672 -0.00069 0.00000 0.06050 0.05968 0.30641 D30 2.37934 0.00203 0.00000 0.09410 0.09429 2.47363 D31 -1.83373 -0.00010 0.00000 0.10352 0.10318 -1.73055 D32 -1.88259 -0.00149 0.00000 0.04813 0.04828 -1.83430 D33 0.25003 0.00123 0.00000 0.08174 0.08289 0.33292 D34 2.32014 -0.00090 0.00000 0.09115 0.09178 2.41192 D35 2.37467 -0.00218 0.00000 0.02432 0.02343 2.39810 D36 -1.77590 0.00054 0.00000 0.05792 0.05804 -1.71786 D37 0.29421 -0.00159 0.00000 0.06734 0.06694 0.36115 D38 -0.32764 -0.00078 0.00000 0.10649 0.10804 -0.21960 D39 1.85778 -0.00215 0.00000 0.07658 0.07529 1.93307 D40 -2.37754 -0.00066 0.00000 0.10866 0.10804 -2.26950 D41 -0.72412 -0.00128 0.00000 -0.01719 -0.01712 -0.74124 D42 2.85410 -0.00304 0.00000 -0.09940 -0.09898 2.75512 D43 -2.90400 0.00080 0.00000 0.06251 0.06233 -2.84166 D44 0.67422 -0.00096 0.00000 -0.01970 -0.01952 0.65470 D45 1.33956 0.00096 0.00000 0.01499 0.01585 1.35541 D46 -1.36541 -0.00080 0.00000 -0.06722 -0.06601 -1.43142 D47 -1.33657 -0.00230 0.00000 -0.02957 -0.02626 -1.36283 D48 0.85061 -0.00404 0.00000 -0.04213 -0.04363 0.80697 D49 2.89200 -0.00359 0.00000 -0.05739 -0.05514 2.83686 D50 0.60209 0.00012 0.00000 -0.04883 -0.04849 0.55361 D51 -2.66958 -0.00141 0.00000 -0.10883 -0.10935 -2.77893 D52 -2.99015 0.00224 0.00000 0.02805 0.02954 -2.96061 D53 0.02137 0.00071 0.00000 -0.03195 -0.03132 -0.00995 D54 -0.74406 0.00080 0.00000 -0.09440 -0.09075 -0.83481 D55 -0.00886 0.00155 0.00000 0.09405 0.09336 0.08450 D56 -0.05323 0.00083 0.00000 -0.00358 -0.00383 -0.05706 D57 -2.75414 0.00003 0.00000 -0.09972 -0.09834 -2.85248 D58 3.10294 -0.00021 0.00000 -0.04215 -0.04284 3.06010 D59 0.40202 -0.00100 0.00000 -0.13830 -0.13735 0.26468 D60 0.04296 -0.00073 0.00000 -0.00123 -0.00099 0.04197 D61 -3.11009 0.00008 0.00000 0.02918 0.02951 -3.08057 D62 2.02986 -0.00254 0.00000 0.01560 0.01506 2.04492 D63 0.04121 -0.00080 0.00000 0.00646 0.00656 0.04777 D64 -2.59441 -0.00102 0.00000 0.06834 0.06553 -2.52888 D65 -1.57251 -0.00157 0.00000 0.09717 0.09891 -1.47360 D66 2.72202 0.00017 0.00000 0.08802 0.09041 2.81243 D67 0.08640 -0.00005 0.00000 0.14991 0.14938 0.23578 D68 -2.21521 0.00360 0.00000 0.01068 0.00864 -2.20656 D69 1.45005 0.00209 0.00000 -0.08930 -0.09258 1.35746 D70 -1.97878 0.00043 0.00000 -0.02767 -0.02702 -2.00581 D71 1.21326 -0.00026 0.00000 -0.07835 -0.07775 1.13551 D72 -0.01619 0.00040 0.00000 -0.00738 -0.00730 -0.02350 D73 -3.10733 -0.00029 0.00000 -0.05806 -0.05803 3.11782 D74 2.67831 -0.00035 0.00000 -0.08476 -0.08525 2.59306 D75 -0.41283 -0.00103 0.00000 -0.13545 -0.13598 -0.54881 D76 0.85813 0.00011 0.00000 0.04313 0.04298 0.90111 D77 -0.97611 -0.00126 0.00000 -0.00755 -0.00439 -0.98050 D78 2.72315 -0.00148 0.00000 0.06903 0.07008 2.79323 D79 -0.01711 0.00015 0.00000 0.00535 0.00513 -0.01198 D80 3.08435 0.00072 0.00000 0.04534 0.04548 3.12983 Item Value Threshold Converged? Maximum Force 0.016307 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.276173 0.001800 NO RMS Displacement 0.065533 0.001200 NO Predicted change in Energy=-4.140459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572127 2.468082 0.734182 2 6 0 0.699386 3.032551 0.729492 3 6 0 1.858918 2.451202 1.459973 4 6 0 1.601696 1.018173 1.884824 5 6 0 0.464857 0.378698 1.141576 6 6 0 -0.702029 1.086264 0.905141 7 1 0 2.781318 2.473098 0.825416 8 1 0 0.773361 4.109030 0.505833 9 1 0 -1.449939 3.068422 0.445404 10 1 0 2.565230 0.479595 1.747155 11 1 0 1.289194 0.979234 2.967387 12 1 0 0.469420 -0.722585 1.117608 13 1 0 -1.650610 0.579137 0.678896 14 1 0 2.052130 3.094816 2.360557 15 6 0 0.481156 0.076325 -1.696095 16 6 0 1.462724 0.794150 -0.854192 17 6 0 1.299448 2.177189 -1.098146 18 6 0 0.151569 2.306673 -2.056711 19 8 0 -0.316440 1.023808 -2.382761 20 1 0 2.349947 0.277822 -0.446761 21 1 0 2.109226 2.925645 -1.112417 22 8 0 -0.421381 3.250078 -2.577471 23 8 0 0.233706 -1.095069 -1.934314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391183 0.000000 3 C 2.537131 1.488651 0.000000 4 C 2.855122 2.491320 1.516653 0.000000 5 C 2.367875 2.695877 2.517946 1.501249 0.000000 6 C 1.398400 2.404755 2.954546 2.504309 1.384981 7 H 3.354690 2.157923 1.119805 2.151898 3.138863 8 H 2.134289 1.101954 2.199366 3.484416 3.796672 9 H 1.101977 2.168315 3.515515 3.948155 3.374272 10 H 3.850092 3.321836 2.113903 1.112392 2.188258 11 H 3.266250 3.093891 2.182561 1.127438 2.091354 12 H 3.378194 3.782138 3.481500 2.213799 1.101554 13 H 2.175844 3.397687 4.053578 3.496357 2.174730 14 H 3.150336 2.119946 1.123665 2.177535 3.373818 15 C 3.568775 3.830192 4.183185 3.868549 2.853782 16 C 3.076622 2.846257 2.873699 2.751674 2.269676 17 C 2.635306 2.105227 2.632881 3.214465 2.991232 18 C 2.887711 2.930858 3.911904 4.393040 3.747569 19 O 3.444798 3.840972 4.640715 4.678842 3.667089 20 H 3.838018 3.420008 2.932631 2.558181 2.467094 21 H 3.287697 2.322005 2.627725 3.588801 3.777747 22 O 3.406066 3.498491 4.705201 5.383894 4.781375 23 O 4.523968 4.934568 5.170931 4.574167 3.418555 6 7 8 9 10 6 C 0.000000 7 H 3.750116 0.000000 8 H 3.387232 2.609654 0.000000 9 H 2.167874 4.289797 2.455521 0.000000 10 H 3.428121 2.206888 4.233730 4.951582 0.000000 11 H 2.868673 3.007674 4.015091 4.269421 1.834904 12 H 2.165495 3.955078 4.879668 4.302038 2.496795 13 H 1.099168 4.821882 4.285526 2.508251 4.350217 14 H 3.706469 1.809670 2.470604 3.991616 2.734760 15 C 3.030896 4.170526 4.603975 4.155453 4.044992 16 C 2.804771 2.716365 3.648742 3.917253 2.842793 17 C 3.034664 2.446139 2.565449 3.276579 3.546797 18 C 3.315206 3.905116 3.194017 3.066866 4.861416 19 O 3.311023 4.689237 4.364658 3.669302 5.065214 20 H 3.434497 2.573665 4.251025 4.798181 2.213668 21 H 3.918803 2.100405 2.409081 3.887782 3.790548 22 O 4.109676 4.737153 3.416426 3.198234 5.941196 23 O 3.700853 5.180565 5.773057 5.082556 4.633442 11 12 13 14 15 11 H 0.000000 12 H 2.643842 0.000000 13 H 3.746961 2.526159 0.000000 14 H 2.329378 4.315373 4.781936 0.000000 15 C 4.818323 2.924948 3.230762 5.294873 0.000000 16 C 3.829992 2.678644 3.476987 3.996883 1.479037 17 C 4.238368 3.742620 3.796642 3.656666 2.332547 18 C 5.319572 4.399288 3.703481 4.872942 2.283227 19 O 5.586066 3.989993 3.369196 5.691947 1.416119 20 H 3.643292 2.642810 4.166815 3.988130 2.256949 21 H 4.594102 4.579472 4.780300 3.477561 3.333155 22 O 6.231232 5.498108 4.387351 5.525078 3.415275 23 O 5.426183 3.083591 3.630769 6.269587 1.220714 16 17 18 19 20 16 C 0.000000 17 C 1.413849 0.000000 18 C 2.335146 1.501079 0.000000 19 O 2.356839 2.364660 1.403953 0.000000 20 H 1.104427 2.266152 3.397211 3.378493 0.000000 21 H 2.242302 1.102784 2.259920 3.333859 2.740805 22 O 3.542756 2.510128 1.220440 2.237231 4.588517 23 O 2.499259 3.541560 3.404934 2.234593 2.928501 21 22 23 21 H 0.000000 22 O 2.942042 0.000000 23 O 4.512120 4.441069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947953 0.955982 1.300100 2 6 0 1.401298 1.360497 0.048605 3 6 0 2.322847 0.548999 -0.793000 4 6 0 2.408352 -0.888622 -0.317426 5 6 0 1.275034 -1.278089 0.586815 6 6 0 0.838846 -0.410854 1.574649 7 1 0 1.990753 0.549865 -1.862428 8 1 0 1.393169 2.441212 -0.166552 9 1 0 0.526667 1.690816 2.005005 10 1 0 2.462143 -1.513188 -1.236361 11 1 0 3.334117 -1.041432 0.307653 12 1 0 1.067719 -2.357826 0.654711 13 1 0 0.269344 -0.765005 2.445519 14 1 0 3.336342 1.032564 -0.752789 15 6 0 -1.448783 -1.179750 -0.258894 16 6 0 -0.253407 -0.708644 -0.991484 17 6 0 -0.296535 0.704436 -1.009189 18 6 0 -1.506282 1.102322 -0.214558 19 8 0 -2.163987 -0.057467 0.225211 20 1 0 0.296702 -1.378634 -1.675774 21 1 0 0.047231 1.345989 -1.837661 22 8 0 -2.001606 2.170676 0.105986 23 8 0 -1.941922 -2.268462 -0.010575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505398 0.8467442 0.6498479 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 468.0352698876 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.022074 0.006156 0.015362 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.458896120172E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 -0.000210100 0.006611287 0.000684799 2 6 -0.008696339 0.008522536 0.001237248 3 6 -0.008202392 0.001496053 0.006217152 4 6 -0.011816949 0.000019490 -0.002189062 5 6 0.007158550 -0.004144381 0.004279132 6 6 0.008600297 -0.005055595 -0.001257432 7 1 0.002902028 0.003954297 0.000540688 8 1 0.002427258 0.001727226 -0.002568347 9 1 0.000632305 0.000542184 0.000463184 10 1 0.000755612 -0.009778687 0.002678709 11 1 0.005092403 0.000216559 0.000291429 12 1 0.000140670 0.000159665 -0.001300415 13 1 -0.000414596 -0.000267482 0.001360012 14 1 0.001259960 -0.000954560 0.001130955 15 6 -0.003130786 0.001376535 -0.000175550 16 6 0.003412130 0.006571357 -0.000743418 17 6 0.007623557 -0.012078998 -0.010168088 18 6 0.002551396 -0.000532831 0.004690531 19 8 0.001109574 -0.000691291 -0.000446584 20 1 -0.007291133 0.005663799 -0.004484892 21 1 -0.004376198 -0.002683604 -0.000874234 22 8 0.000696029 -0.001021457 -0.000159439 23 8 -0.000223279 0.000347902 0.000793623 ------------------------------------------------------------------- Cartesian Forces: Max 0.012078998 RMS 0.004426972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009039241 RMS 0.002436367 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 --- -0.07374 -0.00133 0.00256 0.00472 0.00846 Eigenvalues --- 0.00888 0.01202 0.01329 0.01382 0.01629 Eigenvalues --- 0.01850 0.02129 0.02228 0.02389 0.02861 Eigenvalues --- 0.03004 0.03266 0.03402 0.03809 0.04068 Eigenvalues --- 0.04482 0.04589 0.05000 0.05275 0.05680 Eigenvalues --- 0.05842 0.06171 0.07984 0.09008 0.09188 Eigenvalues --- 0.10544 0.10932 0.11114 0.11942 0.14329 Eigenvalues --- 0.15664 0.16473 0.17414 0.18463 0.22298 Eigenvalues --- 0.22635 0.24000 0.26003 0.27975 0.28794 Eigenvalues --- 0.30084 0.31811 0.33057 0.35208 0.36237 Eigenvalues --- 0.36469 0.36573 0.37665 0.44187 0.48507 Eigenvalues --- 0.51890 0.55858 0.64422 0.64967 0.73615 Eigenvalues --- 0.86607 1.17749 1.18821 Eigenvectors required to have negative eigenvalues: R6 D1 D65 D4 R17 1 -0.50887 -0.20037 -0.18772 -0.17939 -0.17705 D66 D43 D11 D59 D57 1 -0.17486 -0.17003 0.16995 0.16877 0.16204 RFO step: Lambda0=9.129434185D-04 Lambda=-6.99521459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07236201 RMS(Int)= 0.00406356 Iteration 2 RMS(Cart)= 0.00444998 RMS(Int)= 0.00145336 Iteration 3 RMS(Cart)= 0.00001929 RMS(Int)= 0.00145328 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00145328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62896 -0.00376 0.00000 0.00758 0.00712 2.63608 R2 2.64259 0.00881 0.00000 -0.00398 -0.00386 2.63873 R3 2.08244 -0.00033 0.00000 -0.00174 -0.00174 2.08070 R4 2.81314 0.00267 0.00000 0.00818 0.00648 2.81962 R5 2.08239 0.00237 0.00000 0.00161 0.00161 2.08400 R6 3.97830 0.00675 0.00000 0.02648 0.02706 4.00536 R7 2.86606 0.00550 0.00000 0.01087 0.01144 2.87750 R8 2.11613 0.00335 0.00000 0.00716 0.00777 2.12389 R9 2.12342 0.00058 0.00000 0.00197 0.00197 2.12539 R10 2.83695 -0.00904 0.00000 -0.01930 -0.01887 2.81808 R11 2.10212 0.00293 0.00000 0.01458 0.01454 2.11665 R12 2.13055 -0.00114 0.00000 -0.00071 -0.00071 2.12984 R13 2.61724 -0.00083 0.00000 0.01287 0.01344 2.63067 R14 2.08163 -0.00013 0.00000 0.00145 0.00145 2.08308 R15 2.07713 0.00020 0.00000 0.00216 0.00216 2.07929 R16 3.96919 0.00259 0.00000 0.16397 0.16608 4.13527 R17 4.18323 0.00331 0.00000 -0.05732 -0.05876 4.12447 R18 2.79498 0.00075 0.00000 0.01088 0.01061 2.80558 R19 2.67608 -0.00342 0.00000 -0.00803 -0.00774 2.66834 R20 2.30681 -0.00044 0.00000 0.00019 0.00019 2.30701 R21 2.67179 -0.00847 0.00000 -0.00436 -0.00548 2.66631 R22 2.08706 -0.00645 0.00000 -0.01146 -0.01218 2.07488 R23 2.83663 -0.00392 0.00000 -0.00836 -0.00835 2.82828 R24 2.08396 -0.00342 0.00000 -0.00995 -0.01083 2.07313 R25 2.65309 -0.00149 0.00000 0.00383 0.00432 2.65741 R26 2.30630 -0.00105 0.00000 0.00023 0.00023 2.30652 A1 2.07859 -0.00367 0.00000 -0.00695 -0.00853 2.07006 A2 2.10149 0.00101 0.00000 -0.00015 0.00061 2.10209 A3 2.09020 0.00256 0.00000 0.00750 0.00832 2.09852 A4 2.15532 -0.00324 0.00000 -0.04005 -0.04069 2.11463 A5 2.04700 0.00314 0.00000 0.03713 0.03713 2.08413 A6 1.66954 -0.00084 0.00000 0.00558 0.00732 1.67686 A7 2.01396 0.00032 0.00000 0.00162 0.00270 2.01666 A8 1.61612 -0.00028 0.00000 0.03599 0.03322 1.64934 A9 1.77376 0.00033 0.00000 -0.04384 -0.04238 1.73138 A10 1.95448 0.00353 0.00000 0.02861 0.02498 1.97947 A11 1.93468 -0.00231 0.00000 -0.00891 -0.01202 1.92266 A12 1.87919 0.00024 0.00000 -0.00108 0.00158 1.88077 A13 1.89327 -0.00195 0.00000 0.00068 0.00499 1.89826 A14 1.92394 -0.00008 0.00000 -0.01385 -0.01391 1.91003 A15 1.87688 0.00049 0.00000 -0.00708 -0.00738 1.86950 A16 1.97384 -0.00020 0.00000 0.00508 0.00249 1.97633 A17 1.85032 0.00504 0.00000 0.05206 0.05404 1.90436 A18 1.92689 -0.00126 0.00000 -0.01603 -0.01486 1.91203 A19 1.96971 -0.00610 0.00000 -0.05522 -0.05456 1.91515 A20 1.82427 0.00347 0.00000 0.04286 0.04288 1.86715 A21 1.92005 -0.00121 0.00000 -0.03265 -0.03341 1.88664 A22 2.10008 -0.00269 0.00000 -0.01352 -0.01406 2.08602 A23 2.01916 0.00143 0.00000 0.01003 0.01012 2.02928 A24 2.10660 0.00132 0.00000 -0.00595 -0.00592 2.10068 A25 2.03469 0.00571 0.00000 0.02269 0.02202 2.05671 A26 2.10703 -0.00262 0.00000 -0.00523 -0.00499 2.10204 A27 2.12531 -0.00293 0.00000 -0.01357 -0.01337 2.11194 A28 1.83739 0.00131 0.00000 -0.03434 -0.04040 1.79699 A29 1.65344 -0.00418 0.00000 0.05493 0.05535 1.70879 A30 1.90189 0.00000 0.00000 0.00011 -0.00054 1.90135 A31 2.36219 -0.00027 0.00000 -0.00580 -0.00548 2.35671 A32 2.01888 0.00027 0.00000 0.00582 0.00613 2.02501 A33 1.87538 0.00065 0.00000 -0.00164 -0.00083 1.87456 A34 2.11324 -0.00179 0.00000 -0.00254 -0.00158 2.11166 A35 2.23159 0.00131 0.00000 -0.01121 -0.01408 2.21751 A36 1.85519 -0.00071 0.00000 0.00656 0.00615 1.86134 A37 1.87692 -0.00050 0.00000 -0.04582 -0.04561 1.83131 A38 1.51555 -0.00008 0.00000 0.00647 0.00575 1.52130 A39 1.85759 -0.00008 0.00000 0.00076 0.00058 1.85817 A40 2.19117 0.00179 0.00000 0.02229 0.02065 2.21182 A41 2.08830 -0.00096 0.00000 -0.00583 -0.00433 2.08397 A42 1.90117 0.00196 0.00000 0.00392 0.00364 1.90481 A43 2.34362 -0.00064 0.00000 0.00249 0.00255 2.34618 A44 2.03839 -0.00132 0.00000 -0.00641 -0.00634 2.03205 A45 1.88704 -0.00250 0.00000 -0.00255 -0.00247 1.88458 A46 1.98354 0.00623 0.00000 -0.04429 -0.04568 1.93786 A47 1.64767 0.00108 0.00000 0.06419 0.06014 1.70781 D1 -0.49336 0.00021 0.00000 -0.05635 -0.05459 -0.54795 D2 3.05144 -0.00057 0.00000 -0.05414 -0.05345 2.99799 D3 1.19788 -0.00128 0.00000 -0.01614 -0.01779 1.18008 D4 2.82057 0.00056 0.00000 -0.05967 -0.05805 2.76252 D5 0.08218 -0.00022 0.00000 -0.05745 -0.05691 0.02527 D6 -1.77138 -0.00093 0.00000 -0.01945 -0.02125 -1.79264 D7 0.06638 0.00081 0.00000 -0.02912 -0.02900 0.03738 D8 -2.88641 0.00014 0.00000 -0.05019 -0.05035 -2.93676 D9 3.03677 0.00031 0.00000 -0.02658 -0.02632 3.01045 D10 0.08399 -0.00036 0.00000 -0.04765 -0.04767 0.03631 D11 0.26720 0.00128 0.00000 0.14197 0.14123 0.40842 D12 2.38420 -0.00040 0.00000 0.15635 0.15641 2.54062 D13 -1.85049 -0.00095 0.00000 0.14221 0.14188 -1.70861 D14 3.01250 0.00266 0.00000 0.14749 0.14789 -3.12280 D15 -1.15368 0.00098 0.00000 0.16187 0.16308 -0.99060 D16 0.89480 0.00043 0.00000 0.14773 0.14855 1.04335 D17 -1.45249 0.00295 0.00000 0.11672 0.11758 -1.33491 D18 0.66451 0.00127 0.00000 0.13109 0.13277 0.79728 D19 2.71300 0.00071 0.00000 0.11696 0.11823 2.83124 D20 -1.22961 0.00396 0.00000 0.07464 0.07458 -1.15504 D21 0.75431 0.00330 0.00000 0.05764 0.05760 0.81191 D22 2.85119 0.00220 0.00000 0.04816 0.04994 2.90113 D23 0.93505 0.00053 0.00000 0.04019 0.03970 0.97475 D24 2.91897 -0.00013 0.00000 0.02318 0.02273 2.94170 D25 -1.26734 -0.00122 0.00000 0.01370 0.01506 -1.25227 D26 2.96989 0.00084 0.00000 0.04422 0.04349 3.01338 D27 -1.32937 0.00018 0.00000 0.02722 0.02652 -1.30286 D28 0.76751 -0.00092 0.00000 0.01774 0.01885 0.78636 D29 0.30641 0.00062 0.00000 -0.12838 -0.12958 0.17683 D30 2.47363 -0.00360 0.00000 -0.15773 -0.15844 2.31519 D31 -1.73055 -0.00278 0.00000 -0.17480 -0.17519 -1.90574 D32 -1.83430 0.00257 0.00000 -0.13636 -0.13457 -1.96887 D33 0.33292 -0.00165 0.00000 -0.16572 -0.16343 0.16949 D34 2.41192 -0.00083 0.00000 -0.18279 -0.18018 2.23174 D35 2.39810 0.00318 0.00000 -0.12033 -0.12074 2.27736 D36 -1.71786 -0.00104 0.00000 -0.14968 -0.14960 -1.86745 D37 0.36115 -0.00022 0.00000 -0.16676 -0.16635 0.19480 D38 -0.21960 -0.00299 0.00000 -0.15214 -0.14746 -0.36706 D39 1.93307 -0.00139 0.00000 -0.12165 -0.12064 1.81244 D40 -2.26950 -0.00229 0.00000 -0.14170 -0.13853 -2.40803 D41 -0.74124 0.00120 0.00000 0.06367 0.06356 -0.67767 D42 2.75512 0.00069 0.00000 0.09275 0.09271 2.84783 D43 -2.84166 -0.00076 0.00000 0.03242 0.03163 -2.81003 D44 0.65470 -0.00127 0.00000 0.06151 0.06078 0.71548 D45 1.35541 0.00179 0.00000 0.07452 0.07509 1.43050 D46 -1.43142 0.00128 0.00000 0.10360 0.10423 -1.32718 D47 -1.36283 0.00232 0.00000 -0.06477 -0.06098 -1.42380 D48 0.80697 0.00176 0.00000 -0.05668 -0.05611 0.75086 D49 2.83686 0.00155 0.00000 -0.05840 -0.05560 2.78127 D50 0.55361 0.00039 0.00000 0.03326 0.03289 0.58650 D51 -2.77893 0.00112 0.00000 0.05560 0.05538 -2.72354 D52 -2.96061 0.00090 0.00000 0.00584 0.00570 -2.95491 D53 -0.00995 0.00162 0.00000 0.02818 0.02818 0.01823 D54 -0.83481 0.00144 0.00000 0.17092 0.17075 -0.66406 D55 0.08450 0.00019 0.00000 0.04314 0.04519 0.12969 D56 -0.05706 0.00051 0.00000 0.00818 0.00850 -0.04856 D57 -2.85248 -0.00030 0.00000 0.05105 0.05238 -2.80010 D58 3.06010 0.00063 0.00000 0.01572 0.01536 3.07546 D59 0.26468 -0.00018 0.00000 0.05859 0.05925 0.32392 D60 0.04197 -0.00088 0.00000 0.00478 0.00470 0.04666 D61 -3.08057 -0.00097 0.00000 -0.00093 -0.00054 -3.08111 D62 2.04492 -0.00103 0.00000 -0.06580 -0.06620 1.97872 D63 0.04777 -0.00010 0.00000 -0.01701 -0.01746 0.03030 D64 -2.52888 -0.00096 0.00000 -0.04365 -0.04545 -2.57433 D65 -1.47360 -0.00098 0.00000 -0.11001 -0.11002 -1.58362 D66 2.81243 -0.00004 0.00000 -0.06123 -0.06128 2.75115 D67 0.23578 -0.00091 0.00000 -0.08786 -0.08926 0.14652 D68 -2.20656 0.00206 0.00000 -0.03666 -0.04039 -2.24695 D69 1.35746 0.00142 0.00000 0.01308 0.00914 1.36661 D70 -2.00581 0.00064 0.00000 0.03358 0.03401 -1.97180 D71 1.13551 0.00064 0.00000 0.05421 0.05432 1.18983 D72 -0.02350 -0.00044 0.00000 0.02038 0.02089 -0.00261 D73 3.11782 -0.00044 0.00000 0.04101 0.04120 -3.12416 D74 2.59306 0.00141 0.00000 0.05588 0.05596 2.64902 D75 -0.54881 0.00140 0.00000 0.07650 0.07627 -0.47254 D76 0.90111 -0.00058 0.00000 -0.07013 -0.07231 0.82880 D77 -0.98050 0.00005 0.00000 -0.08683 -0.08817 -1.06868 D78 2.79323 -0.00134 0.00000 -0.12020 -0.12220 2.67103 D79 -0.01198 0.00074 0.00000 -0.01547 -0.01575 -0.02773 D80 3.12983 0.00075 0.00000 -0.03202 -0.03195 3.09788 Item Value Threshold Converged? Maximum Force 0.009039 0.000450 NO RMS Force 0.002436 0.000300 NO Maximum Displacement 0.346655 0.001800 NO RMS Displacement 0.072016 0.001200 NO Predicted change in Energy=-4.309674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576863 2.455978 0.709329 2 6 0 0.686219 3.047867 0.695631 3 6 0 1.806037 2.496620 1.513208 4 6 0 1.633633 1.024197 1.860899 5 6 0 0.514655 0.372217 1.121519 6 6 0 -0.666556 1.076290 0.904858 7 1 0 2.782183 2.628355 0.971940 8 1 0 0.784449 4.107943 0.407927 9 1 0 -1.466556 3.032971 0.412932 10 1 0 2.591621 0.483168 1.650813 11 1 0 1.406627 0.920250 2.959958 12 1 0 0.517221 -0.729983 1.105548 13 1 0 -1.616855 0.549371 0.731728 14 1 0 1.868688 3.099970 2.460315 15 6 0 0.398842 0.084224 -1.672925 16 6 0 1.436546 0.760947 -0.854754 17 6 0 1.337371 2.145390 -1.108254 18 6 0 0.196723 2.321535 -2.061083 19 8 0 -0.354325 1.062370 -2.358330 20 1 0 2.320075 0.215255 -0.498166 21 1 0 2.159052 2.872270 -1.111528 22 8 0 -0.312429 3.282043 -2.616021 23 8 0 0.084404 -1.076912 -1.880970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394953 0.000000 3 C 2.515171 1.492078 0.000000 4 C 2.874440 2.520056 1.522708 0.000000 5 C 2.388173 2.714759 2.516779 1.491265 0.000000 6 C 1.396358 2.400185 2.915671 2.491504 1.392091 7 H 3.373703 2.155320 1.123916 2.163964 3.202221 8 H 2.161713 1.102807 2.204915 3.513080 3.812827 9 H 1.101057 2.171309 3.494016 3.967739 3.392182 10 H 3.849372 3.334758 2.165656 1.120085 2.146218 11 H 3.370167 3.189501 2.176592 1.127061 2.115612 12 H 3.391807 3.803780 3.498314 2.212256 1.102319 13 H 2.171920 3.398225 4.014807 3.473638 2.174087 14 H 3.075939 2.124866 1.124708 2.173335 3.326623 15 C 3.500336 3.804711 4.236897 3.859556 2.811631 16 C 3.061584 2.862986 2.959109 2.735492 2.215096 17 C 2.657887 2.119544 2.686089 3.187588 2.965282 18 C 2.879529 2.892514 3.923787 4.373755 3.745647 19 O 3.376714 3.788352 4.659726 4.664260 3.652504 20 H 3.856310 3.481139 3.084556 2.586654 2.430547 21 H 3.312710 2.337925 2.674878 3.539316 3.733739 22 O 3.436605 3.466868 4.706943 5.378460 4.808363 23 O 4.430376 4.900495 5.220593 4.562494 3.361552 6 7 8 9 10 6 C 0.000000 7 H 3.782487 0.000000 8 H 3.397540 2.549163 0.000000 9 H 2.170390 4.304415 2.494517 0.000000 10 H 3.394695 2.258099 4.236700 4.950015 0.000000 11 H 2.923332 2.960066 4.130539 4.382478 1.819096 12 H 2.168923 4.052942 4.895265 4.309862 2.464180 13 H 1.100312 4.871490 4.305177 2.508483 4.308175 14 H 3.597525 1.808910 2.530589 3.914093 2.832946 15 C 2.960445 4.375869 4.546312 4.065171 4.001833 16 C 2.760201 2.938497 3.636204 3.898348 2.772945 17 C 3.035016 2.578361 2.540894 3.311166 3.456671 18 C 3.330569 3.997245 3.103657 3.064864 4.784694 19 O 3.278121 4.835358 4.269017 3.577739 5.008722 20 H 3.410252 2.863181 4.281608 4.807098 2.182573 21 H 3.908377 2.188293 2.392731 3.936348 3.677697 22 O 4.169813 4.783031 3.321071 3.250939 5.871377 23 O 3.600147 5.398713 5.710677 4.955663 4.603637 11 12 13 14 15 11 H 0.000000 12 H 2.636883 0.000000 13 H 3.774123 2.516102 0.000000 14 H 2.283489 4.281402 4.652159 0.000000 15 C 4.814372 2.897733 3.172027 5.323424 0.000000 16 C 3.818154 2.628843 3.447455 4.080130 1.484650 17 C 4.249249 3.720395 3.828873 3.732052 2.334116 18 C 5.351478 4.409312 3.772191 4.883080 2.279710 19 O 5.604046 3.996319 3.377219 5.684447 1.412023 20 H 3.645549 2.591458 4.138078 4.156675 2.255740 21 H 4.577502 4.537319 4.801138 3.590852 3.344653 22 O 6.294820 5.534866 4.514028 5.528074 3.409015 23 O 5.401066 3.037594 3.516429 6.283054 1.220816 16 17 18 19 20 16 C 0.000000 17 C 1.410950 0.000000 18 C 2.329769 1.496659 0.000000 19 O 2.357714 2.365895 1.406238 0.000000 20 H 1.097979 2.250186 3.374573 3.366040 0.000000 21 H 2.246248 1.097052 2.248488 3.338760 2.731642 22 O 3.537923 2.507425 1.220560 2.234974 4.562956 23 O 2.501826 3.542633 3.405069 2.235371 2.929175 21 22 23 21 H 0.000000 22 O 2.922264 0.000000 23 O 4.526836 4.438273 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898752 0.879604 1.351416 2 6 0 1.353123 1.383938 0.132773 3 6 0 2.365969 0.647217 -0.678203 4 6 0 2.407777 -0.845983 -0.382826 5 6 0 1.276945 -1.308429 0.472296 6 6 0 0.836428 -0.505090 1.520394 7 1 0 2.165259 0.793405 -1.774348 8 1 0 1.280164 2.466138 -0.066483 9 1 0 0.448913 1.550313 2.099828 10 1 0 2.406393 -1.411276 -1.349796 11 1 0 3.359528 -1.095192 0.167022 12 1 0 1.086872 -2.394168 0.484591 13 1 0 0.308760 -0.938152 2.383361 14 1 0 3.372890 1.099663 -0.462864 15 6 0 -1.435616 -1.174991 -0.255355 16 6 0 -0.250608 -0.694418 -1.009669 17 6 0 -0.297891 0.715725 -1.016189 18 6 0 -1.504120 1.103408 -0.219509 19 8 0 -2.147629 -0.060078 0.238424 20 1 0 0.259105 -1.342667 -1.734599 21 1 0 0.057522 1.380389 -1.813326 22 8 0 -2.024006 2.165939 0.081345 23 8 0 -1.909610 -2.270153 0.002210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545644 0.8537950 0.6501075 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 468.3653597185 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.016691 0.002755 -0.004306 Ang= -2.00 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) = -0.500274284707E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151339 0.003548430 0.000664894 2 6 -0.003228712 0.000734141 0.001190376 3 6 -0.001488921 -0.000992789 0.001426190 4 6 -0.002543456 0.000510775 -0.001818339 5 6 -0.001600235 0.000815514 0.001281278 6 6 0.003630176 -0.003353830 -0.000262809 7 1 -0.000354002 0.002202138 0.000925821 8 1 0.000010014 0.000209843 -0.000495286 9 1 0.000144081 0.000089948 0.000119382 10 1 0.001170759 -0.001422444 0.002428998 11 1 0.001784780 -0.000137419 -0.000854448 12 1 0.000133370 0.000501662 -0.001179931 13 1 0.000000139 -0.000014091 0.000158892 14 1 0.000398818 -0.000294375 0.000151280 15 6 -0.000554767 0.001078328 0.000462272 16 6 0.001318032 0.000619450 0.000730746 17 6 0.001479386 -0.004701981 -0.003484961 18 6 0.001407123 0.000144763 0.001394114 19 8 0.001000777 -0.000221725 -0.000576748 20 1 -0.003117486 0.002850625 -0.002769882 21 1 -0.000546294 -0.002176164 -0.000629428 22 8 0.000019926 -0.000422386 0.000515220 23 8 -0.000214846 0.000431589 0.000622368 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701981 RMS 0.001573534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717386 RMS 0.000802316 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 26 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 --- -0.07377 0.00132 0.00292 0.00454 0.00812 Eigenvalues --- 0.00891 0.01203 0.01331 0.01391 0.01622 Eigenvalues --- 0.01841 0.02157 0.02227 0.02400 0.02903 Eigenvalues --- 0.02998 0.03272 0.03387 0.03828 0.04092 Eigenvalues --- 0.04484 0.04608 0.05021 0.05309 0.05626 Eigenvalues --- 0.05849 0.06219 0.08020 0.09088 0.09238 Eigenvalues --- 0.10585 0.11065 0.11219 0.11966 0.14362 Eigenvalues --- 0.15672 0.16485 0.17544 0.18574 0.22435 Eigenvalues --- 0.22672 0.24054 0.26121 0.28061 0.28850 Eigenvalues --- 0.30169 0.32102 0.33087 0.35250 0.36242 Eigenvalues --- 0.36476 0.36574 0.37705 0.44303 0.48524 Eigenvalues --- 0.52568 0.55955 0.64686 0.65490 0.73667 Eigenvalues --- 0.87078 1.17749 1.18824 Eigenvectors required to have negative eigenvalues: R6 D1 D65 D66 D43 1 0.50421 0.19583 0.18994 0.17951 0.17812 D4 D59 D57 D45 R17 1 0.17705 -0.17567 -0.16884 0.16774 0.16756 RFO step: Lambda0=4.644806485D-05 Lambda=-1.76716371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05355049 RMS(Int)= 0.00239606 Iteration 2 RMS(Cart)= 0.00294540 RMS(Int)= 0.00097504 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00097504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63608 -0.00262 0.00000 -0.00689 -0.00681 2.62927 R2 2.63873 0.00235 0.00000 -0.00300 -0.00283 2.63591 R3 2.08070 -0.00010 0.00000 -0.00051 -0.00051 2.08019 R4 2.81962 0.00011 0.00000 -0.00446 -0.00482 2.81480 R5 2.08400 0.00033 0.00000 -0.00131 -0.00131 2.08269 R6 4.00536 0.00259 0.00000 0.06381 0.06294 4.06830 R7 2.87750 -0.00023 0.00000 0.00976 0.01010 2.88761 R8 2.12389 0.00008 0.00000 0.00234 0.00280 2.12670 R9 2.12539 -0.00001 0.00000 0.00115 0.00115 2.12654 R10 2.81808 -0.00103 0.00000 -0.00303 -0.00302 2.81507 R11 2.11665 0.00058 0.00000 0.01282 0.01264 2.12930 R12 2.12984 -0.00118 0.00000 -0.00139 -0.00139 2.12845 R13 2.63067 -0.00264 0.00000 0.00652 0.00661 2.63728 R14 2.08308 -0.00048 0.00000 0.00011 0.00011 2.08319 R15 2.07929 -0.00002 0.00000 -0.00008 -0.00008 2.07921 R16 4.13527 0.00075 0.00000 -0.00272 -0.00096 4.13431 R17 4.12447 0.00096 0.00000 -0.00741 -0.00847 4.11599 R18 2.80558 -0.00080 0.00000 0.00284 0.00266 2.80825 R19 2.66834 -0.00113 0.00000 -0.00371 -0.00372 2.66462 R20 2.30701 -0.00046 0.00000 0.00012 0.00012 2.30713 R21 2.66631 -0.00344 0.00000 -0.00503 -0.00565 2.66066 R22 2.07488 -0.00372 0.00000 -0.01454 -0.01495 2.05993 R23 2.82828 -0.00205 0.00000 -0.01370 -0.01359 2.81468 R24 2.07313 -0.00123 0.00000 -0.01434 -0.01369 2.05944 R25 2.65741 -0.00071 0.00000 0.00417 0.00436 2.66177 R26 2.30652 -0.00057 0.00000 0.00005 0.00005 2.30657 A1 2.07006 -0.00111 0.00000 -0.00634 -0.00653 2.06353 A2 2.10209 0.00039 0.00000 0.00136 0.00149 2.10358 A3 2.09852 0.00064 0.00000 0.00493 0.00498 2.10351 A4 2.11463 -0.00011 0.00000 0.00823 0.00786 2.12249 A5 2.08413 0.00019 0.00000 -0.00090 -0.00116 2.08296 A6 1.67686 -0.00018 0.00000 -0.01196 -0.00966 1.66719 A7 2.01666 -0.00004 0.00000 0.00110 0.00156 2.01822 A8 1.64934 -0.00040 0.00000 -0.00398 -0.00635 1.64300 A9 1.73138 0.00046 0.00000 -0.00524 -0.00549 1.72589 A10 1.97947 0.00062 0.00000 -0.00305 -0.00294 1.97653 A11 1.92266 -0.00031 0.00000 -0.01865 -0.02028 1.90238 A12 1.88077 -0.00007 0.00000 0.01063 0.01073 1.89150 A13 1.89826 -0.00055 0.00000 0.03229 0.03287 1.93113 A14 1.91003 0.00028 0.00000 -0.00073 -0.00094 1.90909 A15 1.86950 0.00001 0.00000 -0.02217 -0.02107 1.84843 A16 1.97633 -0.00057 0.00000 0.00119 -0.00012 1.97621 A17 1.90436 0.00079 0.00000 0.01129 0.01158 1.91594 A18 1.91203 0.00003 0.00000 -0.01280 -0.01221 1.89982 A19 1.91515 -0.00029 0.00000 0.00747 0.00792 1.92308 A20 1.86715 0.00087 0.00000 0.00117 0.00145 1.86860 A21 1.88664 -0.00086 0.00000 -0.00927 -0.00972 1.87692 A22 2.08602 0.00002 0.00000 0.00829 0.00849 2.09452 A23 2.02928 0.00037 0.00000 0.00166 0.00153 2.03081 A24 2.10068 -0.00023 0.00000 -0.00886 -0.00885 2.09183 A25 2.05671 0.00095 0.00000 0.00266 0.00248 2.05919 A26 2.10204 -0.00048 0.00000 0.00118 0.00127 2.10331 A27 2.11194 -0.00047 0.00000 -0.00431 -0.00426 2.10769 A28 1.79699 0.00046 0.00000 0.00644 0.00095 1.79794 A29 1.70879 -0.00169 0.00000 0.00435 0.00435 1.71314 A30 1.90135 0.00004 0.00000 0.00106 0.00065 1.90200 A31 2.35671 -0.00013 0.00000 -0.00341 -0.00323 2.35348 A32 2.02501 0.00009 0.00000 0.00251 0.00268 2.02770 A33 1.87456 0.00016 0.00000 -0.00496 -0.00452 1.87003 A34 2.11166 0.00009 0.00000 0.01723 0.01621 2.12787 A35 2.21751 -0.00030 0.00000 -0.03314 -0.03404 2.18348 A36 1.86134 -0.00027 0.00000 -0.00566 -0.00558 1.85576 A37 1.83131 -0.00048 0.00000 -0.02787 -0.02715 1.80416 A38 1.52130 0.00029 0.00000 0.01796 0.01647 1.53777 A39 1.85817 0.00036 0.00000 0.00820 0.00785 1.86602 A40 2.21182 0.00020 0.00000 -0.00416 -0.00444 2.20738 A41 2.08397 -0.00038 0.00000 0.00210 0.00316 2.08714 A42 1.90481 0.00034 0.00000 -0.00237 -0.00235 1.90246 A43 2.34618 -0.00016 0.00000 0.00518 0.00516 2.35134 A44 2.03205 -0.00018 0.00000 -0.00290 -0.00291 2.02914 A45 1.88458 -0.00088 0.00000 -0.00056 -0.00066 1.88391 A46 1.93786 0.00173 0.00000 -0.03571 -0.03680 1.90106 A47 1.70781 0.00024 0.00000 0.06061 0.05696 1.76477 D1 -0.54795 -0.00029 0.00000 -0.00004 0.00055 -0.54740 D2 2.99799 -0.00042 0.00000 -0.02427 -0.02413 2.97386 D3 1.18008 -0.00090 0.00000 -0.01060 -0.01157 1.16852 D4 2.76252 0.00014 0.00000 -0.00009 0.00046 2.76298 D5 0.02527 0.00001 0.00000 -0.02432 -0.02422 0.00105 D6 -1.79264 -0.00047 0.00000 -0.01066 -0.01165 -1.80429 D7 0.03738 0.00033 0.00000 -0.02612 -0.02647 0.01091 D8 -2.93676 0.00037 0.00000 -0.02261 -0.02270 -2.95946 D9 3.01045 -0.00012 0.00000 -0.02642 -0.02673 2.98372 D10 0.03631 -0.00008 0.00000 -0.02291 -0.02296 0.01335 D11 0.40842 0.00048 0.00000 0.04826 0.04804 0.45647 D12 2.54062 -0.00004 0.00000 0.07419 0.07349 2.61411 D13 -1.70861 -0.00023 0.00000 0.04367 0.04357 -1.66505 D14 -3.12280 0.00065 0.00000 0.07108 0.07120 -3.05160 D15 -0.99060 0.00013 0.00000 0.09701 0.09665 -0.89395 D16 1.04335 -0.00006 0.00000 0.06649 0.06673 1.11008 D17 -1.33491 0.00096 0.00000 0.06338 0.06210 -1.27281 D18 0.79728 0.00044 0.00000 0.08931 0.08755 0.88483 D19 2.83124 0.00025 0.00000 0.05879 0.05762 2.88886 D20 -1.15504 0.00051 0.00000 0.04917 0.04895 -1.10609 D21 0.81191 0.00060 0.00000 0.04390 0.04396 0.85587 D22 2.90113 0.00024 0.00000 0.04843 0.04900 2.95013 D23 0.97475 0.00030 0.00000 0.05495 0.05440 1.02915 D24 2.94170 0.00039 0.00000 0.04967 0.04941 2.99110 D25 -1.25227 0.00004 0.00000 0.05420 0.05445 -1.19783 D26 3.01338 0.00025 0.00000 0.05430 0.05372 3.06710 D27 -1.30286 0.00034 0.00000 0.04902 0.04873 -1.25413 D28 0.78636 -0.00001 0.00000 0.05356 0.05377 0.84013 D29 0.17683 -0.00006 0.00000 -0.06394 -0.06396 0.11286 D30 2.31519 -0.00025 0.00000 -0.04528 -0.04520 2.27000 D31 -1.90574 -0.00081 0.00000 -0.05733 -0.05735 -1.96309 D32 -1.96887 0.00032 0.00000 -0.06161 -0.06005 -2.02893 D33 0.16949 0.00013 0.00000 -0.04295 -0.04129 0.12821 D34 2.23174 -0.00043 0.00000 -0.05501 -0.05344 2.17831 D35 2.27736 0.00046 0.00000 -0.05292 -0.05289 2.22447 D36 -1.86745 0.00027 0.00000 -0.03426 -0.03413 -1.90158 D37 0.19480 -0.00029 0.00000 -0.04631 -0.04628 0.14852 D38 -0.36706 -0.00127 0.00000 -0.12890 -0.12841 -0.49546 D39 1.81244 -0.00107 0.00000 -0.12314 -0.12352 1.68891 D40 -2.40803 -0.00103 0.00000 -0.11904 -0.11917 -2.52720 D41 -0.67767 0.00013 0.00000 0.04678 0.04709 -0.63058 D42 2.84783 -0.00026 0.00000 0.04585 0.04590 2.89373 D43 -2.81003 -0.00028 0.00000 0.02591 0.02624 -2.78379 D44 0.71548 -0.00067 0.00000 0.02498 0.02505 0.74052 D45 1.43050 0.00041 0.00000 0.03232 0.03279 1.46328 D46 -1.32718 0.00002 0.00000 0.03140 0.03159 -1.29559 D47 -1.42380 0.00004 0.00000 -0.07379 -0.07189 -1.49570 D48 0.75086 -0.00034 0.00000 -0.05968 -0.05862 0.69224 D49 2.78127 0.00006 0.00000 -0.05945 -0.05811 2.72316 D50 0.58650 0.00009 0.00000 0.00265 0.00271 0.58921 D51 -2.72354 0.00005 0.00000 -0.00033 -0.00051 -2.72406 D52 -2.95491 0.00063 0.00000 0.00615 0.00643 -2.94848 D53 0.01823 0.00059 0.00000 0.00318 0.00321 0.02144 D54 -0.66406 0.00101 0.00000 0.16397 0.16498 -0.49908 D55 0.12969 0.00013 0.00000 0.05201 0.05116 0.18085 D56 -0.04856 0.00038 0.00000 0.02792 0.02826 -0.02030 D57 -2.80010 0.00056 0.00000 0.08521 0.08656 -2.71353 D58 3.07546 0.00026 0.00000 0.04045 0.04008 3.11554 D59 0.32392 0.00045 0.00000 0.09775 0.09838 0.42231 D60 0.04666 -0.00049 0.00000 -0.02073 -0.02092 0.02575 D61 -3.08111 -0.00040 0.00000 -0.03053 -0.03019 -3.11130 D62 1.97872 -0.00065 0.00000 -0.05340 -0.05315 1.92557 D63 0.03030 -0.00015 0.00000 -0.02300 -0.02346 0.00684 D64 -2.57433 -0.00039 0.00000 -0.03605 -0.03784 -2.61216 D65 -1.58362 -0.00073 0.00000 -0.09994 -0.09889 -1.68251 D66 2.75115 -0.00023 0.00000 -0.06953 -0.06920 2.68194 D67 0.14652 -0.00047 0.00000 -0.08259 -0.08358 0.06294 D68 -2.24695 0.00057 0.00000 -0.05094 -0.05409 -2.30105 D69 1.36661 0.00066 0.00000 0.00822 0.00485 1.37146 D70 -1.97180 0.00023 0.00000 0.02597 0.02611 -1.94569 D71 1.18983 0.00005 0.00000 0.03225 0.03187 1.22170 D72 -0.00261 -0.00013 0.00000 0.01095 0.01137 0.00876 D73 -3.12416 -0.00030 0.00000 0.01723 0.01713 -3.10704 D74 2.64902 0.00028 0.00000 0.02036 0.02162 2.67063 D75 -0.47254 0.00010 0.00000 0.02663 0.02738 -0.44516 D76 0.82880 -0.00062 0.00000 -0.07304 -0.07516 0.75365 D77 -1.06868 -0.00054 0.00000 -0.07890 -0.07987 -1.14855 D78 2.67103 -0.00104 0.00000 -0.09469 -0.09668 2.57435 D79 -0.02773 0.00037 0.00000 0.00636 0.00626 -0.02148 D80 3.09788 0.00051 0.00000 0.00146 0.00180 3.09968 Item Value Threshold Converged? Maximum Force 0.003717 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.272322 0.001800 NO RMS Displacement 0.052887 0.001200 NO Predicted change in Energy=-1.113376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588265 2.439507 0.694514 2 6 0 0.662157 3.049601 0.703508 3 6 0 1.779865 2.526923 1.537908 4 6 0 1.664649 1.031950 1.832410 5 6 0 0.546051 0.373617 1.101350 6 6 0 -0.650877 1.060165 0.892341 7 1 0 2.756354 2.756766 1.027846 8 1 0 0.751249 4.103318 0.393034 9 1 0 -1.481772 3.000318 0.380073 10 1 0 2.639664 0.520120 1.593664 11 1 0 1.468214 0.891829 2.932588 12 1 0 0.557668 -0.728465 1.078752 13 1 0 -1.591057 0.513861 0.724388 14 1 0 1.796214 3.098341 2.507212 15 6 0 0.328872 0.094291 -1.638919 16 6 0 1.408169 0.728183 -0.837873 17 6 0 1.363940 2.110422 -1.102098 18 6 0 0.247223 2.332561 -2.062362 19 8 0 -0.363935 1.096309 -2.349017 20 1 0 2.296696 0.176999 -0.529711 21 1 0 2.207990 2.799699 -1.089664 22 8 0 -0.208607 3.306960 -2.639070 23 8 0 -0.059702 -1.050936 -1.806297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391349 0.000000 3 C 2.515351 1.489526 0.000000 4 C 2.889921 2.519986 1.528055 0.000000 5 C 2.391670 2.707887 2.519842 1.489668 0.000000 6 C 1.394862 2.391145 2.911468 2.499237 1.395589 7 H 3.376128 2.139301 1.125399 2.194113 3.251190 8 H 2.157187 1.102112 2.203136 3.512749 3.801905 9 H 1.100789 2.168748 3.493273 3.985439 3.395860 10 H 3.861611 3.331845 2.183947 1.126776 2.155702 11 H 3.410775 3.205387 2.171587 1.126327 2.114796 12 H 3.390699 3.798093 3.507441 2.211892 1.102375 13 H 2.171312 3.392254 4.009657 3.477894 2.174626 14 H 3.066868 2.131152 1.125316 2.177761 3.311114 15 C 3.433087 3.785749 4.256208 3.835835 2.763017 16 C 3.043450 2.884679 3.002992 2.699716 2.151639 17 C 2.673427 2.152851 2.704829 3.140838 2.922433 18 C 2.882680 2.887274 3.917743 4.343954 3.733073 19 O 3.334304 3.766446 4.663766 4.647970 3.640795 20 H 3.865316 3.527660 3.172429 2.590374 2.400786 21 H 3.336476 2.380654 2.676160 3.458132 3.667214 22 O 3.465457 3.463710 4.691441 5.355268 4.812977 23 O 4.326271 4.861544 5.231519 4.533430 3.294040 6 7 8 9 10 6 C 0.000000 7 H 3.808680 0.000000 8 H 3.387631 2.497326 0.000000 9 H 2.171865 4.294257 2.490614 0.000000 10 H 3.407516 2.310054 4.224563 4.960889 0.000000 11 H 2.946437 2.960631 4.156565 4.434351 1.817466 12 H 2.166685 4.121121 4.884036 4.307120 2.481694 13 H 1.100270 4.901295 4.298883 2.512561 4.319106 14 H 3.570746 1.796404 2.563529 3.908903 2.862377 15 C 2.880989 4.482530 4.514369 3.974890 3.996334 16 C 2.709893 3.068169 3.652152 3.872692 2.733541 17 C 3.023295 2.625498 2.565627 3.329687 3.379892 18 C 3.340037 4.003133 3.068972 3.066074 4.730248 19 O 3.254234 4.888407 4.219547 3.510376 4.989823 20 H 3.389749 3.048354 4.319241 4.803713 2.178091 21 H 3.889402 2.187783 2.453550 3.976772 3.547263 22 O 4.208866 4.747629 3.278591 3.290927 5.813361 23 O 3.476907 5.519160 5.662246 4.818211 4.616766 11 12 13 14 15 11 H 0.000000 12 H 2.625101 0.000000 13 H 3.791852 2.507183 0.000000 14 H 2.270953 4.268365 4.618615 0.000000 15 C 4.778373 2.848685 3.073659 5.326144 0.000000 16 C 3.774489 2.553160 3.388502 4.117988 1.486060 17 C 4.215985 3.669531 3.823226 3.766957 2.329018 18 C 5.340043 4.396914 3.801699 4.885366 2.279435 19 O 5.594098 3.991084 3.360192 5.679554 1.410057 20 H 3.631099 2.535988 4.098885 4.243539 2.260424 21 H 4.512843 4.457973 4.790469 3.632666 3.339461 22 O 6.299838 5.540219 4.585348 5.526938 3.407408 23 O 5.344707 2.967935 3.346341 6.266361 1.220881 16 17 18 19 20 16 C 0.000000 17 C 1.407962 0.000000 18 C 2.328347 1.489466 0.000000 19 O 2.357843 2.359827 1.408546 0.000000 20 H 1.090068 2.221663 3.346014 3.351711 0.000000 21 H 2.234791 1.089806 2.238072 3.332012 2.683276 22 O 3.536717 2.503375 1.220584 2.235002 4.530187 23 O 2.501550 3.537915 3.407026 2.235569 2.947900 21 22 23 21 H 0.000000 22 O 2.915118 0.000000 23 O 4.525857 4.439251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855828 0.800406 1.401992 2 6 0 1.339116 1.380945 0.233550 3 6 0 2.383917 0.716203 -0.594215 4 6 0 2.396145 -0.804302 -0.442995 5 6 0 1.266932 -1.322061 0.379146 6 6 0 0.810970 -0.591689 1.477474 7 1 0 2.237446 1.006645 -1.671579 8 1 0 1.236183 2.468573 0.088216 9 1 0 0.373963 1.418037 2.175346 10 1 0 2.390407 -1.288640 -1.460348 11 1 0 3.348868 -1.111006 0.073595 12 1 0 1.080072 -2.407177 0.325905 13 1 0 0.282636 -1.089552 2.304269 14 1 0 3.387707 1.129137 -0.297184 15 6 0 -1.417866 -1.167054 -0.254963 16 6 0 -0.238602 -0.683699 -1.019214 17 6 0 -0.288281 0.723372 -1.013022 18 6 0 -1.497217 1.110903 -0.234045 19 8 0 -2.142723 -0.055286 0.221287 20 1 0 0.237320 -1.290760 -1.789424 21 1 0 0.086512 1.388274 -1.790912 22 8 0 -2.028690 2.170689 0.056155 23 8 0 -1.869433 -2.265612 0.027543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581044 0.8632104 0.6543697 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 469.1838888157 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.014584 0.003612 -0.002229 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) = -0.507542871267E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001731537 -0.000204707 0.001691459 2 6 0.001246279 0.002942081 -0.002333986 3 6 0.000187306 -0.002610562 0.000467417 4 6 0.001664022 0.004044557 -0.000002687 5 6 -0.000284999 -0.000001072 -0.001558250 6 6 0.001358350 -0.001959114 0.000854744 7 1 -0.000349838 -0.001832194 0.001543955 8 1 0.000268659 0.000831383 -0.000450942 9 1 -0.000195250 -0.000066308 0.000361767 10 1 -0.002775104 0.001412280 0.001996897 11 1 0.001557189 -0.000390810 -0.000259991 12 1 -0.000138296 -0.000223306 0.000318088 13 1 -0.000109261 -0.000119637 0.000241840 14 1 -0.001064305 -0.000649877 0.000139036 15 6 -0.000661357 -0.000969709 -0.001447654 16 6 -0.000825883 -0.000638228 0.000374784 17 6 -0.001026686 0.001938070 -0.000580811 18 6 -0.000706417 0.000113422 -0.000779435 19 8 0.000220638 -0.000344943 -0.000282747 20 1 0.001159744 -0.002614432 -0.000985985 21 1 0.002579159 0.001208455 0.000102568 22 8 -0.000347893 -0.000137966 0.000513379 23 8 -0.000024520 0.000272618 0.000076553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044557 RMS 0.001267290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003204353 RMS 0.000766450 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 24 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 --- -0.07377 -0.00083 -0.00012 0.00405 0.00827 Eigenvalues --- 0.01003 0.01251 0.01323 0.01417 0.01669 Eigenvalues --- 0.01780 0.02157 0.02211 0.02455 0.02910 Eigenvalues --- 0.02992 0.03256 0.03440 0.03810 0.04123 Eigenvalues --- 0.04522 0.04608 0.05020 0.05324 0.05651 Eigenvalues --- 0.05891 0.06229 0.08031 0.09079 0.09243 Eigenvalues --- 0.10602 0.11077 0.11257 0.11964 0.14388 Eigenvalues --- 0.15621 0.16496 0.17702 0.18684 0.22523 Eigenvalues --- 0.22694 0.24173 0.26152 0.28191 0.28862 Eigenvalues --- 0.30207 0.32189 0.33154 0.35272 0.36249 Eigenvalues --- 0.36479 0.36581 0.37756 0.44383 0.48531 Eigenvalues --- 0.52977 0.56073 0.64739 0.65831 0.73671 Eigenvalues --- 0.87324 1.17750 1.18829 Eigenvectors required to have negative eigenvalues: R6 D65 D1 D66 D59 1 0.50450 0.19606 0.19482 0.18546 -0.18522 D57 D4 D43 D45 D11 1 -0.17768 0.17685 0.17403 0.16495 -0.16033 RFO step: Lambda0=1.804821709D-10 Lambda=-2.51907802D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.04324247 RMS(Int)= 0.00187093 Iteration 2 RMS(Cart)= 0.00222647 RMS(Int)= 0.00049779 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00049778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62927 0.00224 0.00000 0.00151 0.00154 2.63081 R2 2.63591 0.00161 0.00000 0.00789 0.00792 2.64383 R3 2.08019 0.00002 0.00000 -0.00016 -0.00016 2.08003 R4 2.81480 0.00092 0.00000 -0.00457 -0.00424 2.81056 R5 2.08269 0.00094 0.00000 0.00248 0.00248 2.08517 R6 4.06830 0.00125 0.00000 0.04180 0.04160 4.10990 R7 2.88761 -0.00320 0.00000 0.00121 0.00021 2.88782 R8 2.12670 -0.00104 0.00000 -0.02104 -0.02110 2.10560 R9 2.12654 -0.00023 0.00000 0.00065 0.00065 2.12718 R10 2.81507 0.00005 0.00000 0.00350 0.00337 2.81843 R11 2.12930 -0.00265 0.00000 -0.01717 -0.01754 2.11176 R12 2.12845 -0.00048 0.00000 -0.00169 -0.00169 2.12676 R13 2.63728 -0.00115 0.00000 -0.00569 -0.00570 2.63158 R14 2.08319 0.00022 0.00000 -0.00081 -0.00081 2.08237 R15 2.07921 0.00012 0.00000 0.00037 0.00037 2.07958 R16 4.13431 0.00042 0.00000 -0.10690 -0.10766 4.02665 R17 4.11599 0.00188 0.00000 0.22386 0.22443 4.34042 R18 2.80825 0.00131 0.00000 0.00113 0.00131 2.80956 R19 2.66462 0.00006 0.00000 -0.00324 -0.00346 2.66117 R20 2.30713 -0.00026 0.00000 -0.00021 -0.00021 2.30693 R21 2.66066 0.00242 0.00000 0.00098 0.00228 2.66294 R22 2.05993 0.00195 0.00000 0.01283 0.01359 2.07352 R23 2.81468 0.00103 0.00000 -0.01046 -0.01045 2.80424 R24 2.05944 0.00226 0.00000 0.02447 0.02461 2.08405 R25 2.66177 0.00053 0.00000 0.00612 0.00580 2.66756 R26 2.30657 -0.00022 0.00000 -0.00023 -0.00023 2.30634 A1 2.06353 -0.00049 0.00000 0.00860 0.00841 2.07194 A2 2.10358 0.00046 0.00000 -0.00174 -0.00160 2.10198 A3 2.10351 0.00004 0.00000 -0.00622 -0.00620 2.09731 A4 2.12249 -0.00175 0.00000 -0.00492 -0.00487 2.11762 A5 2.08296 0.00095 0.00000 0.01158 0.01158 2.09454 A6 1.66719 0.00082 0.00000 0.01611 0.01634 1.68354 A7 2.01822 0.00060 0.00000 0.00456 0.00406 2.02228 A8 1.64300 -0.00018 0.00000 -0.01483 -0.01551 1.62748 A9 1.72589 -0.00020 0.00000 -0.03376 -0.03345 1.69244 A10 1.97653 0.00107 0.00000 -0.01125 -0.01156 1.96497 A11 1.90238 0.00010 0.00000 0.03115 0.03195 1.93433 A12 1.89150 -0.00010 0.00000 -0.01835 -0.01892 1.87258 A13 1.93113 -0.00076 0.00000 -0.00881 -0.00977 1.92135 A14 1.90909 -0.00067 0.00000 -0.01335 -0.01318 1.89591 A15 1.84843 0.00034 0.00000 0.02267 0.02283 1.87126 A16 1.97621 0.00082 0.00000 0.01783 0.01810 1.99431 A17 1.91594 0.00042 0.00000 -0.01458 -0.01582 1.90012 A18 1.89982 -0.00007 0.00000 0.01592 0.01628 1.91610 A19 1.92308 -0.00073 0.00000 -0.01993 -0.01955 1.90353 A20 1.86860 0.00006 0.00000 -0.01239 -0.01291 1.85569 A21 1.87692 -0.00058 0.00000 0.01393 0.01455 1.89147 A22 2.09452 -0.00066 0.00000 -0.01673 -0.01674 2.07778 A23 2.03081 0.00025 0.00000 0.00128 0.00123 2.03204 A24 2.09183 0.00016 0.00000 0.01254 0.01260 2.10443 A25 2.05919 0.00044 0.00000 -0.00225 -0.00249 2.05670 A26 2.10331 -0.00012 0.00000 0.00011 0.00019 2.10350 A27 2.10769 -0.00028 0.00000 0.00349 0.00356 2.11125 A28 1.79794 0.00079 0.00000 0.00306 0.00236 1.80030 A29 1.71314 0.00146 0.00000 0.02912 0.02773 1.74087 A30 1.90200 -0.00011 0.00000 -0.00194 -0.00153 1.90047 A31 2.35348 0.00012 0.00000 -0.00142 -0.00165 2.35183 A32 2.02770 -0.00001 0.00000 0.00341 0.00318 2.03088 A33 1.87003 -0.00012 0.00000 0.00030 -0.00052 1.86951 A34 2.12787 0.00012 0.00000 -0.01981 -0.02121 2.10666 A35 2.18348 0.00003 0.00000 -0.00407 -0.00325 2.18022 A36 1.85576 0.00018 0.00000 0.01324 0.01266 1.86842 A37 1.80416 0.00017 0.00000 -0.02784 -0.02682 1.77734 A38 1.53777 -0.00022 0.00000 -0.01316 -0.01317 1.52461 A39 1.86602 -0.00051 0.00000 0.00181 0.00172 1.86774 A40 2.20738 -0.00040 0.00000 -0.01601 -0.01538 2.19200 A41 2.08714 0.00090 0.00000 0.02877 0.02787 2.11500 A42 1.90246 0.00014 0.00000 -0.00052 -0.00037 1.90209 A43 2.35134 0.00004 0.00000 0.00383 0.00374 2.35508 A44 2.02914 -0.00017 0.00000 -0.00336 -0.00343 2.02570 A45 1.88391 0.00060 0.00000 0.00083 0.00076 1.88467 A46 1.90106 -0.00132 0.00000 -0.10355 -0.10231 1.79875 A47 1.76477 -0.00062 0.00000 0.05632 0.05612 1.82088 D1 -0.54740 -0.00024 0.00000 -0.01538 -0.01544 -0.56284 D2 2.97386 0.00022 0.00000 -0.05083 -0.05110 2.92275 D3 1.16852 -0.00026 0.00000 -0.02369 -0.02446 1.14405 D4 2.76298 -0.00029 0.00000 -0.01909 -0.01897 2.74401 D5 0.00105 0.00017 0.00000 -0.05454 -0.05463 -0.05358 D6 -1.80429 -0.00031 0.00000 -0.02740 -0.02799 -1.83228 D7 0.01091 0.00012 0.00000 0.01444 0.01418 0.02508 D8 -2.95946 -0.00009 0.00000 0.00529 0.00536 -2.95411 D9 2.98372 0.00021 0.00000 0.01860 0.01815 3.00187 D10 0.01335 0.00000 0.00000 0.00945 0.00933 0.02268 D11 0.45647 0.00048 0.00000 -0.00659 -0.00619 0.45028 D12 2.61411 0.00031 0.00000 -0.00265 -0.00324 2.61087 D13 -1.66505 0.00071 0.00000 0.03070 0.03037 -1.63467 D14 -3.05160 0.00013 0.00000 0.02917 0.02973 -3.02187 D15 -0.89395 -0.00004 0.00000 0.03310 0.03267 -0.86128 D16 1.11008 0.00036 0.00000 0.06646 0.06629 1.17637 D17 -1.27281 -0.00009 0.00000 -0.01545 -0.01495 -1.28776 D18 0.88483 -0.00026 0.00000 -0.01151 -0.01200 0.87283 D19 2.88886 0.00014 0.00000 0.02184 0.02162 2.91048 D20 -1.10609 0.00122 0.00000 0.06670 0.06685 -1.03924 D21 0.85587 0.00079 0.00000 0.06215 0.06222 0.91809 D22 2.95013 0.00168 0.00000 0.08574 0.08544 3.03557 D23 1.02915 -0.00047 0.00000 0.06169 0.06167 1.09082 D24 2.99110 -0.00089 0.00000 0.05714 0.05704 3.04815 D25 -1.19783 0.00000 0.00000 0.08073 0.08027 -1.11755 D26 3.06710 0.00008 0.00000 0.05783 0.05814 3.12524 D27 -1.25413 -0.00035 0.00000 0.05328 0.05351 -1.20062 D28 0.84013 0.00054 0.00000 0.07687 0.07673 0.91686 D29 0.11286 -0.00018 0.00000 0.02069 0.02061 0.13347 D30 2.27000 -0.00023 0.00000 -0.00349 -0.00395 2.26604 D31 -1.96309 -0.00072 0.00000 0.01426 0.01391 -1.94917 D32 -2.02893 -0.00051 0.00000 -0.00524 -0.00537 -2.03430 D33 0.12821 -0.00056 0.00000 -0.02943 -0.02993 0.09827 D34 2.17831 -0.00105 0.00000 -0.01168 -0.01206 2.16624 D35 2.22447 -0.00008 0.00000 -0.01976 -0.01966 2.20481 D36 -1.90158 -0.00013 0.00000 -0.04395 -0.04422 -1.94580 D37 0.14852 -0.00062 0.00000 -0.02620 -0.02635 0.12217 D38 -0.49546 0.00047 0.00000 -0.01223 -0.01241 -0.50787 D39 1.68891 0.00137 0.00000 -0.01066 -0.01140 1.67751 D40 -2.52720 0.00036 0.00000 -0.01801 -0.01912 -2.54633 D41 -0.63058 -0.00055 0.00000 -0.01765 -0.01797 -0.64855 D42 2.89373 0.00011 0.00000 -0.01257 -0.01301 2.88072 D43 -2.78379 -0.00114 0.00000 0.00357 0.00453 -2.77926 D44 0.74052 -0.00047 0.00000 0.00866 0.00949 0.75002 D45 1.46328 -0.00011 0.00000 0.00454 0.00452 1.46780 D46 -1.29559 0.00056 0.00000 0.00962 0.00948 -1.28611 D47 -1.49570 -0.00045 0.00000 -0.02654 -0.02633 -1.52202 D48 0.69224 0.00038 0.00000 -0.02807 -0.02767 0.66457 D49 2.72316 -0.00027 0.00000 -0.04561 -0.04537 2.67778 D50 0.58921 0.00031 0.00000 -0.00537 -0.00509 0.58412 D51 -2.72406 0.00053 0.00000 0.00346 0.00342 -2.72064 D52 -2.94848 -0.00037 0.00000 -0.01339 -0.01311 -2.96159 D53 0.02144 -0.00015 0.00000 -0.00457 -0.00460 0.01684 D54 -0.49908 -0.00052 0.00000 0.03252 0.03290 -0.46619 D55 0.18085 0.00032 0.00000 0.04714 0.04601 0.22686 D56 -0.02030 -0.00015 0.00000 0.02787 0.02792 0.00762 D57 -2.71353 -0.00021 0.00000 0.07647 0.07573 -2.63781 D58 3.11554 0.00005 0.00000 0.03934 0.03959 -3.12806 D59 0.42231 0.00000 0.00000 0.08794 0.08739 0.50970 D60 0.02575 0.00001 0.00000 -0.01851 -0.01869 0.00706 D61 -3.11130 -0.00015 0.00000 -0.02755 -0.02792 -3.13922 D62 1.92557 0.00028 0.00000 -0.05019 -0.04934 1.87623 D63 0.00684 0.00023 0.00000 -0.02526 -0.02522 -0.01838 D64 -2.61216 -0.00004 0.00000 -0.06373 -0.06316 -2.67532 D65 -1.68251 0.00037 0.00000 -0.10584 -0.10552 -1.78803 D66 2.68194 0.00032 0.00000 -0.08090 -0.08140 2.60054 D67 0.06294 0.00006 0.00000 -0.11937 -0.11933 -0.05640 D68 -2.30105 -0.00115 0.00000 -0.06351 -0.06227 -2.36332 D69 1.37146 -0.00119 0.00000 -0.00593 -0.00498 1.36648 D70 -1.94569 -0.00031 0.00000 0.01117 0.01121 -1.93448 D71 1.22170 -0.00028 0.00000 0.01410 0.01404 1.23574 D72 0.00876 -0.00024 0.00000 0.01477 0.01460 0.02336 D73 -3.10704 -0.00021 0.00000 0.01770 0.01742 -3.08961 D74 2.67063 -0.00042 0.00000 0.03486 0.03556 2.70620 D75 -0.44516 -0.00039 0.00000 0.03779 0.03839 -0.40678 D76 0.75365 0.00011 0.00000 -0.02370 -0.02460 0.72905 D77 -1.14855 0.00015 0.00000 -0.02677 -0.02731 -1.17586 D78 2.57435 0.00028 0.00000 -0.06028 -0.06090 2.51345 D79 -0.02148 0.00013 0.00000 0.00269 0.00292 -0.01855 D80 3.09968 0.00011 0.00000 0.00048 0.00081 3.10049 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.191614 0.001800 NO RMS Displacement 0.043917 0.001200 NO Predicted change in Energy=-1.087087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596931 2.410084 0.712550 2 6 0 0.640997 3.046845 0.698646 3 6 0 1.772365 2.556299 1.530142 4 6 0 1.666085 1.064587 1.844464 5 6 0 0.567879 0.362234 1.119848 6 6 0 -0.638699 1.026137 0.913299 7 1 0 2.748602 2.775422 1.039773 8 1 0 0.722309 4.087465 0.340820 9 1 0 -1.506910 2.953690 0.415937 10 1 0 2.638895 0.573072 1.597793 11 1 0 1.463866 0.920036 2.942102 12 1 0 0.609935 -0.738891 1.113966 13 1 0 -1.573220 0.466597 0.756430 14 1 0 1.749558 3.130245 2.498217 15 6 0 0.284742 0.112677 -1.658377 16 6 0 1.394872 0.700223 -0.862864 17 6 0 1.388870 2.088465 -1.104746 18 6 0 0.292953 2.356523 -2.068687 19 8 0 -0.361625 1.142431 -2.368957 20 1 0 2.287257 0.108185 -0.623863 21 1 0 2.264021 2.755922 -1.035114 22 8 0 -0.123960 3.347611 -2.646150 23 8 0 -0.161100 -1.013521 -1.810651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392165 0.000000 3 C 2.510657 1.487284 0.000000 4 C 2.865804 2.508596 1.528168 0.000000 5 C 2.390892 2.718436 2.536345 1.491450 0.000000 6 C 1.399055 2.401450 2.921493 2.486077 1.392573 7 H 3.381292 2.152217 1.114233 2.178607 3.253527 8 H 2.166145 1.103422 2.204897 3.505631 3.808947 9 H 1.100704 2.168434 3.486118 3.959457 3.393506 10 H 3.824767 3.304485 2.165328 1.117494 2.135882 11 H 3.382016 3.198989 2.183154 1.125432 2.105836 12 H 3.396131 3.808576 3.518909 2.213959 1.101944 13 H 2.175365 3.400556 4.019755 3.469079 2.174229 14 H 3.035334 2.115259 1.125657 2.168249 3.310310 15 C 3.417121 3.780452 4.283802 3.883830 2.803744 16 C 3.061508 2.917752 3.051884 2.745167 2.174695 17 C 2.710979 2.174863 2.703437 3.134169 2.933039 18 C 2.920624 2.873293 3.896170 4.343656 3.770879 19 O 3.340359 3.747297 4.664323 4.676600 3.693839 20 H 3.924702 3.618692 3.301230 2.719044 2.461977 21 H 3.370308 2.392648 2.619564 3.392655 3.640123 22 O 3.519023 3.444311 4.654421 5.346221 4.855291 23 O 4.275227 4.840093 5.257642 4.584431 3.318424 6 7 8 9 10 6 C 0.000000 7 H 3.814421 0.000000 8 H 3.398795 2.513136 0.000000 9 H 2.171778 4.304687 2.502101 0.000000 10 H 3.378820 2.274592 4.195742 4.924615 0.000000 11 H 2.923710 2.951586 4.165235 4.398041 1.818858 12 H 2.171331 4.114583 4.889182 4.313169 2.464145 13 H 1.100465 4.908065 4.307305 2.511168 4.296644 14 H 3.555701 1.803067 2.574077 3.869322 2.853213 15 C 2.881088 4.521153 4.470704 3.947676 4.044335 16 C 2.719629 3.123950 3.657131 3.890216 2.760180 17 C 3.051571 2.630540 2.555380 3.383287 3.341063 18 C 3.395607 3.983492 2.997704 3.125616 4.703958 19 O 3.295982 4.894855 4.146207 3.513968 5.006236 20 H 3.430266 3.177212 4.383418 4.855285 2.296851 21 H 3.900545 2.130811 2.458267 4.045316 3.440576 22 O 4.280639 4.707976 3.191480 3.382913 5.774296 23 O 3.436307 5.563036 5.606184 4.744224 4.687723 11 12 13 14 15 11 H 0.000000 12 H 2.612148 0.000000 13 H 3.769173 2.519365 0.000000 14 H 2.272373 4.264400 4.601055 0.000000 15 C 4.817320 2.918356 3.067340 5.341225 0.000000 16 C 3.811934 2.568079 3.389139 4.162653 1.486754 17 C 4.212818 3.677413 3.855958 3.767858 2.330095 18 C 5.342522 4.450994 3.877591 4.855611 2.281067 19 O 5.620429 4.076034 3.419468 5.665500 1.408228 20 H 3.748758 2.559491 4.115453 4.378283 2.253954 21 H 4.452973 4.423602 4.814048 3.590156 3.360467 22 O 6.296259 5.601479 4.688086 5.479218 3.406982 23 O 5.382176 3.036989 3.282489 6.275967 1.220772 16 17 18 19 20 16 C 0.000000 17 C 1.409170 0.000000 18 C 2.326277 1.483938 0.000000 19 O 2.355662 2.357423 1.411614 0.000000 20 H 1.097262 2.227074 3.334635 3.336405 0.000000 21 H 2.238524 1.102831 2.261172 3.358051 2.679586 22 O 3.534915 2.500006 1.220465 2.235204 4.516359 23 O 2.501253 3.538788 3.410270 2.236078 2.942982 21 22 23 21 H 0.000000 22 O 2.940746 0.000000 23 O 4.548776 4.440597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868155 0.708315 1.440555 2 6 0 1.318688 1.370582 0.301896 3 6 0 2.370316 0.782135 -0.569783 4 6 0 2.417712 -0.742913 -0.484450 5 6 0 1.303167 -1.347809 0.300607 6 6 0 0.843482 -0.690522 1.438993 7 1 0 2.232394 1.102062 -1.628150 8 1 0 1.157134 2.456874 0.195077 9 1 0 0.394921 1.268961 2.261088 10 1 0 2.405105 -1.163371 -1.519752 11 1 0 3.371011 -1.066863 0.018415 12 1 0 1.149951 -2.432276 0.179213 13 1 0 0.334090 -1.241412 2.244017 14 1 0 3.359796 1.192523 -0.223931 15 6 0 -1.437526 -1.155494 -0.258496 16 6 0 -0.269272 -0.674950 -1.042522 17 6 0 -0.297073 0.733500 -1.007101 18 6 0 -1.495340 1.124579 -0.223976 19 8 0 -2.151324 -0.041974 0.224902 20 1 0 0.137319 -1.274591 -1.866596 21 1 0 0.127982 1.403349 -1.773173 22 8 0 -2.020494 2.184468 0.076662 23 8 0 -1.878626 -2.253718 0.040869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544949 0.8574422 0.6511758 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 468.5111652384 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.014917 -0.002937 -0.001031 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504878902859E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001584013 0.001847707 0.000436424 2 6 -0.002274224 0.001746755 -0.003909266 3 6 -0.008958483 -0.006681850 0.006809530 4 6 0.000223659 0.000585236 -0.003418198 5 6 -0.001121139 0.002695683 -0.000011085 6 6 0.002166852 -0.000667660 0.000349425 7 1 0.003912667 0.001531629 -0.001305544 8 1 -0.001045112 0.000095065 0.001100948 9 1 -0.000051233 -0.000089397 -0.000365667 10 1 0.003222694 -0.001863463 0.002129440 11 1 0.002306293 0.000932243 0.000220987 12 1 -0.000227038 0.000249469 -0.000323000 13 1 0.000053175 0.000265333 -0.000148662 14 1 0.001153966 0.000430577 0.000263894 15 6 -0.001359318 -0.000444615 0.000252055 16 6 0.004832575 0.001848511 -0.001275484 17 6 0.008002068 -0.001005776 0.001060650 18 6 -0.002339196 -0.000082838 -0.001929867 19 8 -0.000136450 0.001166033 -0.000499172 20 1 -0.004051669 0.000664361 0.002752152 21 1 -0.005654458 -0.003438250 -0.001963084 22 8 -0.000453747 0.000145636 0.000498823 23 8 0.000214106 0.000069609 -0.000725299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008958483 RMS 0.002570006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005789032 RMS 0.001118808 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 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 --- -0.07387 -0.00110 -0.00020 0.00416 0.00889 Eigenvalues --- 0.01085 0.01263 0.01331 0.01446 0.01740 Eigenvalues --- 0.01772 0.02181 0.02296 0.02470 0.02949 Eigenvalues --- 0.03031 0.03256 0.03514 0.03847 0.04277 Eigenvalues --- 0.04555 0.04629 0.05023 0.05436 0.05719 Eigenvalues --- 0.05870 0.06198 0.08063 0.09113 0.09256 Eigenvalues --- 0.10610 0.11090 0.11258 0.11972 0.14556 Eigenvalues --- 0.15605 0.16501 0.17798 0.18996 0.22532 Eigenvalues --- 0.22715 0.24211 0.26268 0.28179 0.28840 Eigenvalues --- 0.30205 0.32417 0.33232 0.35289 0.36247 Eigenvalues --- 0.36472 0.36585 0.37764 0.44373 0.48535 Eigenvalues --- 0.53010 0.56093 0.64714 0.65802 0.73665 Eigenvalues --- 0.87395 1.17750 1.18830 Eigenvectors required to have negative eigenvalues: R6 D1 D65 D66 D4 1 0.50802 0.19382 0.18655 0.17732 0.17555 D59 R17 D43 D57 D45 1 -0.17417 0.17410 0.17405 -0.16740 0.16456 RFO step: Lambda0=4.803950055D-05 Lambda=-2.59712676D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10123929 RMS(Int)= 0.00975332 Iteration 2 RMS(Cart)= 0.01231155 RMS(Int)= 0.00295986 Iteration 3 RMS(Cart)= 0.00018200 RMS(Int)= 0.00295690 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00295689 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00295689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63081 -0.00349 0.00000 -0.01031 -0.01008 2.62073 R2 2.64383 -0.00033 0.00000 -0.01568 -0.01569 2.62815 R3 2.08003 0.00010 0.00000 0.00056 0.00056 2.08059 R4 2.81056 0.00230 0.00000 0.01088 0.00909 2.81965 R5 2.08517 -0.00034 0.00000 -0.00504 -0.00504 2.08012 R6 4.10990 0.00143 0.00000 0.05956 0.05980 4.16970 R7 2.88782 -0.00268 0.00000 -0.00108 -0.00114 2.88668 R8 2.10560 0.00406 0.00000 0.03912 0.03796 2.14355 R9 2.12718 0.00042 0.00000 -0.00008 -0.00008 2.12711 R10 2.81843 -0.00031 0.00000 0.01266 0.01280 2.83123 R11 2.11176 0.00193 0.00000 0.02556 0.02523 2.13699 R12 2.12676 -0.00032 0.00000 -0.00687 -0.00687 2.11988 R13 2.63158 -0.00112 0.00000 0.02107 0.02083 2.65241 R14 2.08237 -0.00026 0.00000 0.00426 0.00426 2.08663 R15 2.07958 -0.00016 0.00000 0.00038 0.00038 2.07996 R16 4.02665 0.00114 0.00000 -0.03998 -0.03934 3.98730 R17 4.34042 0.00009 0.00000 0.04478 0.04503 4.38545 R18 2.80956 0.00209 0.00000 0.03678 0.03664 2.84620 R19 2.66117 0.00064 0.00000 -0.01110 -0.01113 2.65003 R20 2.30693 -0.00005 0.00000 -0.00133 -0.00133 2.30559 R21 2.66294 -0.00180 0.00000 0.00501 0.00498 2.66793 R22 2.07352 -0.00190 0.00000 -0.00313 -0.00278 2.07075 R23 2.80424 0.00273 0.00000 0.00929 0.00940 2.81363 R24 2.08405 -0.00579 0.00000 -0.07625 -0.07495 2.00910 R25 2.66756 -0.00127 0.00000 -0.00501 -0.00488 2.66269 R26 2.30634 0.00004 0.00000 -0.00043 -0.00043 2.30592 A1 2.07194 -0.00122 0.00000 -0.01705 -0.01843 2.05351 A2 2.10198 0.00059 0.00000 0.00663 0.00744 2.10941 A3 2.09731 0.00058 0.00000 0.01198 0.01258 2.10989 A4 2.11762 -0.00069 0.00000 -0.03568 -0.03581 2.08181 A5 2.09454 -0.00019 0.00000 -0.00317 -0.00397 2.09057 A6 1.68354 0.00019 0.00000 0.00894 0.01420 1.69773 A7 2.02228 0.00078 0.00000 0.03836 0.03993 2.06220 A8 1.62748 -0.00049 0.00000 -0.00839 -0.01901 1.60847 A9 1.69244 0.00062 0.00000 0.00071 0.00408 1.69652 A10 1.96497 0.00245 0.00000 0.04624 0.04058 2.00555 A11 1.93433 -0.00166 0.00000 -0.03609 -0.03705 1.89728 A12 1.87258 0.00007 0.00000 0.02260 0.02436 1.89694 A13 1.92135 -0.00107 0.00000 -0.01852 -0.01717 1.90419 A14 1.89591 -0.00013 0.00000 0.00906 0.01009 1.90600 A15 1.87126 0.00031 0.00000 -0.02465 -0.02393 1.84734 A16 1.99431 -0.00279 0.00000 -0.04710 -0.04966 1.94465 A17 1.90012 0.00257 0.00000 0.04912 0.04687 1.94698 A18 1.91610 -0.00072 0.00000 -0.02301 -0.02019 1.89591 A19 1.90353 0.00030 0.00000 0.04152 0.04216 1.94569 A20 1.85569 0.00207 0.00000 0.02158 0.02103 1.87672 A21 1.89147 -0.00148 0.00000 -0.04425 -0.04217 1.84930 A22 2.07778 0.00136 0.00000 0.01822 0.01821 2.09599 A23 2.03204 -0.00043 0.00000 -0.01535 -0.01614 2.01590 A24 2.10443 -0.00084 0.00000 -0.02501 -0.02535 2.07909 A25 2.05670 0.00103 0.00000 0.01298 0.01107 2.06778 A26 2.10350 -0.00082 0.00000 -0.00188 -0.00091 2.10259 A27 2.11125 -0.00023 0.00000 -0.01260 -0.01183 2.09941 A28 1.80030 -0.00055 0.00000 -0.05108 -0.06189 1.73841 A29 1.74087 -0.00243 0.00000 -0.04683 -0.05778 1.68310 A30 1.90047 0.00067 0.00000 0.00361 0.00311 1.90358 A31 2.35183 0.00005 0.00000 -0.00519 -0.00494 2.34688 A32 2.03088 -0.00072 0.00000 0.00154 0.00175 2.03263 A33 1.86951 -0.00088 0.00000 -0.01263 -0.01267 1.85684 A34 2.10666 0.00000 0.00000 -0.06689 -0.06590 2.04075 A35 2.18022 0.00111 0.00000 0.05147 0.05081 2.23104 A36 1.86842 -0.00068 0.00000 -0.00064 -0.00559 1.86283 A37 1.77734 -0.00067 0.00000 -0.05138 -0.04701 1.73033 A38 1.52461 0.00066 0.00000 -0.02708 -0.02733 1.49728 A39 1.86774 0.00062 0.00000 0.00182 0.00157 1.86931 A40 2.19200 0.00039 0.00000 0.03054 0.02979 2.22179 A41 2.11500 -0.00077 0.00000 0.00628 0.00426 2.11926 A42 1.90209 -0.00001 0.00000 0.00545 0.00527 1.90737 A43 2.35508 0.00002 0.00000 -0.00109 -0.00102 2.35406 A44 2.02570 0.00000 0.00000 -0.00423 -0.00413 2.02158 A45 1.88467 -0.00038 0.00000 0.00203 0.00148 1.88615 A46 1.79875 0.00268 0.00000 -0.05764 -0.07204 1.72671 A47 1.82088 0.00111 0.00000 0.13548 0.13009 1.95097 D1 -0.56284 0.00026 0.00000 -0.04351 -0.03949 -0.60233 D2 2.92275 0.00046 0.00000 -0.04932 -0.04769 2.87506 D3 1.14405 -0.00034 0.00000 -0.05489 -0.06024 1.08381 D4 2.74401 0.00049 0.00000 -0.05533 -0.05177 2.69224 D5 -0.05358 0.00069 0.00000 -0.06114 -0.05997 -0.11355 D6 -1.83228 -0.00011 0.00000 -0.06672 -0.07252 -1.90481 D7 0.02508 0.00033 0.00000 -0.04007 -0.04153 -0.01645 D8 -2.95411 0.00047 0.00000 -0.02857 -0.02929 -2.98339 D9 3.00187 0.00010 0.00000 -0.02879 -0.02975 2.97212 D10 0.02268 0.00024 0.00000 -0.01729 -0.01750 0.00518 D11 0.45028 0.00079 0.00000 0.15386 0.15646 0.60674 D12 2.61087 -0.00006 0.00000 0.13639 0.13494 2.74581 D13 -1.63467 -0.00055 0.00000 0.10051 0.10023 -1.53444 D14 -3.02187 0.00043 0.00000 0.15241 0.15665 -2.86522 D15 -0.86128 -0.00042 0.00000 0.13494 0.13512 -0.72615 D16 1.17637 -0.00090 0.00000 0.09907 0.10042 1.27679 D17 -1.28776 0.00099 0.00000 0.15428 0.15655 -1.13121 D18 0.87283 0.00014 0.00000 0.13681 0.13503 1.00786 D19 2.91048 -0.00035 0.00000 0.10093 0.10032 3.01080 D20 -1.03924 0.00022 0.00000 0.13007 0.13018 -0.90906 D21 0.91809 0.00038 0.00000 0.11045 0.11131 1.02939 D22 3.03557 -0.00031 0.00000 0.10723 0.10874 -3.13888 D23 1.09082 -0.00054 0.00000 0.09364 0.09242 1.18324 D24 3.04815 -0.00038 0.00000 0.07402 0.07355 3.12169 D25 -1.11755 -0.00107 0.00000 0.07080 0.07098 -1.04657 D26 3.12524 0.00025 0.00000 0.13129 0.13028 -3.02767 D27 -1.20062 0.00041 0.00000 0.11167 0.11140 -1.08922 D28 0.91686 -0.00028 0.00000 0.10845 0.10884 1.02570 D29 0.13347 -0.00112 0.00000 -0.16136 -0.16215 -0.02868 D30 2.26604 -0.00072 0.00000 -0.10326 -0.10781 2.15824 D31 -1.94917 -0.00140 0.00000 -0.14115 -0.14372 -2.09289 D32 -2.03430 0.00007 0.00000 -0.13392 -0.12973 -2.16403 D33 0.09827 0.00047 0.00000 -0.07582 -0.07538 0.02289 D34 2.16624 -0.00021 0.00000 -0.11371 -0.11130 2.05494 D35 2.20481 0.00038 0.00000 -0.09900 -0.09719 2.10762 D36 -1.94580 0.00078 0.00000 -0.04090 -0.04285 -1.98865 D37 0.12217 0.00010 0.00000 -0.07879 -0.07876 0.04341 D38 -0.50787 -0.00127 0.00000 -0.18715 -0.18305 -0.69092 D39 1.67751 -0.00008 0.00000 -0.16687 -0.16924 1.50827 D40 -2.54633 -0.00064 0.00000 -0.18040 -0.17961 -2.72593 D41 -0.64855 0.00105 0.00000 0.08365 0.08253 -0.56602 D42 2.88072 0.00103 0.00000 0.14891 0.14671 3.02743 D43 -2.77926 -0.00058 0.00000 0.02142 0.02560 -2.75365 D44 0.75002 -0.00061 0.00000 0.08668 0.08978 0.83979 D45 1.46780 -0.00011 0.00000 0.04089 0.04188 1.50968 D46 -1.28611 -0.00014 0.00000 0.10615 0.10605 -1.18006 D47 -1.52202 0.00051 0.00000 -0.20288 -0.19769 -1.71971 D48 0.66457 -0.00106 0.00000 -0.20148 -0.19795 0.46662 D49 2.67778 0.00075 0.00000 -0.17775 -0.17456 2.50323 D50 0.58412 0.00040 0.00000 0.04219 0.04163 0.62574 D51 -2.72064 0.00020 0.00000 0.03169 0.03047 -2.69017 D52 -2.96159 0.00055 0.00000 -0.02311 -0.02228 -2.98387 D53 0.01684 0.00035 0.00000 -0.03360 -0.03344 -0.01660 D54 -0.46619 0.00064 0.00000 0.21215 0.21459 -0.25160 D55 0.22686 0.00100 0.00000 0.26872 0.25863 0.48548 D56 0.00762 -0.00018 0.00000 0.04556 0.04607 0.05369 D57 -2.63781 -0.00091 0.00000 0.07727 0.07276 -2.56505 D58 -3.12806 -0.00023 0.00000 0.05417 0.05588 -3.07218 D59 0.50970 -0.00096 0.00000 0.08588 0.08257 0.59227 D60 0.00706 -0.00013 0.00000 -0.05288 -0.05391 -0.04685 D61 -3.13922 -0.00009 0.00000 -0.05974 -0.06176 3.08221 D62 1.87623 -0.00037 0.00000 -0.07738 -0.07416 1.80207 D63 -0.01838 0.00041 0.00000 -0.01986 -0.01965 -0.03803 D64 -2.67532 0.00014 0.00000 -0.10009 -0.10201 -2.77733 D65 -1.78803 -0.00003 0.00000 -0.15471 -0.15032 -1.93835 D66 2.60054 0.00075 0.00000 -0.09719 -0.09581 2.50473 D67 -0.05640 0.00047 0.00000 -0.17742 -0.17817 -0.23457 D68 -2.36332 -0.00067 0.00000 -0.20785 -0.21114 -2.57446 D69 1.36648 -0.00088 0.00000 -0.14223 -0.14766 1.21882 D70 -1.93448 0.00032 0.00000 0.00969 0.01229 -1.92219 D71 1.23574 0.00011 0.00000 0.00378 0.00593 1.24167 D72 0.02336 -0.00049 0.00000 -0.01175 -0.01225 0.01111 D73 -3.08961 -0.00071 0.00000 -0.01765 -0.01861 -3.10823 D74 2.70620 0.00014 0.00000 0.07243 0.07288 2.77908 D75 -0.40678 -0.00008 0.00000 0.06653 0.06652 -0.34025 D76 0.72905 0.00051 0.00000 -0.08512 -0.08948 0.63957 D77 -1.17586 0.00079 0.00000 -0.07033 -0.06720 -1.24305 D78 2.51345 0.00007 0.00000 -0.16130 -0.16095 2.35250 D79 -0.01855 0.00040 0.00000 0.04045 0.04160 0.02305 D80 3.10049 0.00057 0.00000 0.04513 0.04663 -3.13607 Item Value Threshold Converged? Maximum Force 0.005789 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.441261 0.001800 NO RMS Displacement 0.104717 0.001200 NO Predicted change in Energy=-2.472252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628391 2.389878 0.701105 2 6 0 0.585062 3.060861 0.676221 3 6 0 1.691557 2.601011 1.565352 4 6 0 1.756285 1.090455 1.783260 5 6 0 0.642943 0.386457 1.069445 6 6 0 -0.601978 1.015694 0.913515 7 1 0 2.677876 2.956158 1.132080 8 1 0 0.637011 4.081771 0.267932 9 1 0 -1.561757 2.900029 0.416891 10 1 0 2.765380 0.671510 1.491674 11 1 0 1.640517 0.881250 2.879277 12 1 0 0.689004 -0.716631 1.087678 13 1 0 -1.516664 0.414983 0.795324 14 1 0 1.590780 3.114880 2.561743 15 6 0 0.175210 0.143802 -1.644664 16 6 0 1.331173 0.636608 -0.814389 17 6 0 1.443758 2.020525 -1.069924 18 6 0 0.408211 2.364436 -2.082951 19 8 0 -0.320672 1.205283 -2.415318 20 1 0 2.137649 -0.077455 -0.613216 21 1 0 2.297103 2.636310 -0.918473 22 8 0 0.085308 3.382776 -2.672615 23 8 0 -0.394605 -0.928255 -1.765372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386832 0.000000 3 C 2.484685 1.492095 0.000000 4 C 2.923395 2.545545 1.527565 0.000000 5 C 2.401179 2.703777 2.499953 1.498224 0.000000 6 C 1.390755 2.376569 2.863290 2.514648 1.403597 7 H 3.381984 2.144444 1.134319 2.180416 3.278451 8 H 2.156707 1.100753 2.233387 3.535105 3.781244 9 H 1.101002 2.168398 3.463009 4.018822 3.406549 10 H 3.885288 3.335827 2.209411 1.130844 2.182720 11 H 3.488314 3.273858 2.164852 1.121795 2.124963 12 H 3.396375 3.801255 3.498576 2.210991 1.104200 13 H 2.167514 3.381139 3.957820 3.484892 2.177121 14 H 2.985351 2.137658 1.125617 2.175253 3.251098 15 C 3.345634 3.750162 4.317567 3.891865 2.764787 16 C 3.034891 2.942040 3.106754 2.671044 2.021154 17 C 2.750776 2.206509 2.709806 3.017178 2.808626 18 C 2.970885 2.851195 3.874669 4.288114 3.728955 19 O 3.348141 3.717679 4.673634 4.685616 3.707102 20 H 3.932703 3.731247 3.481284 2.693056 2.297980 21 H 3.352951 2.377894 2.556818 3.159354 3.427813 22 O 3.588482 3.401189 4.599082 5.282208 4.826168 23 O 4.141035 4.778511 5.282188 4.614575 3.292592 6 7 8 9 10 6 C 0.000000 7 H 3.817148 0.000000 8 H 3.369377 2.485736 0.000000 9 H 2.172218 4.299900 2.500657 0.000000 10 H 3.433923 2.314429 4.202068 4.984533 0.000000 11 H 2.985144 2.904145 4.250822 4.515903 1.798541 12 H 2.167468 4.176956 4.868198 4.312321 2.530115 13 H 1.100668 4.915805 4.285066 2.514100 4.345872 14 H 3.454190 1.803027 2.665732 3.819037 2.914582 15 C 2.812205 4.677926 4.402145 3.855366 4.101716 16 C 2.620387 3.314010 3.677285 3.874037 2.715896 17 C 3.021382 2.692077 2.586395 3.466593 3.182500 18 C 3.437789 3.979690 2.920315 3.227514 4.604366 19 O 3.346073 4.963959 4.048601 3.526168 5.007316 20 H 3.321361 3.541287 4.508603 4.859233 2.320681 21 H 3.793053 2.109990 2.500564 4.091888 3.144604 22 O 4.351525 4.623755 3.072424 3.534249 5.645799 23 O 3.316379 5.737947 5.504445 4.558538 4.811767 11 12 13 14 15 11 H 0.000000 12 H 2.582330 0.000000 13 H 3.811569 2.496195 0.000000 14 H 2.256635 4.203158 4.479496 0.000000 15 C 4.812172 2.910330 2.981530 5.340881 0.000000 16 C 3.714662 2.421052 3.278790 4.196128 1.506142 17 C 4.114955 3.566079 3.849807 3.795818 2.337012 18 C 5.323733 4.429978 3.973661 4.851270 2.275434 19 O 5.655440 4.121187 3.516133 5.663157 1.402337 20 H 3.655649 2.323825 3.947212 4.535464 2.228005 21 H 4.234885 4.225262 4.734576 3.583271 3.352966 22 O 6.284888 5.595479 4.837428 5.453139 3.399370 23 O 5.384125 3.059230 3.101688 6.246008 1.220068 16 17 18 19 20 16 C 0.000000 17 C 1.411806 0.000000 18 C 2.333773 1.488911 0.000000 19 O 2.369590 2.363878 1.409033 0.000000 20 H 1.095793 2.256454 3.333753 3.307012 0.000000 21 H 2.223210 1.063168 2.235584 3.337833 2.735531 22 O 3.542121 2.503944 1.220240 2.229910 4.519560 23 O 2.516242 3.543801 3.403995 2.231564 2.909233 21 22 23 21 H 0.000000 22 O 2.919976 0.000000 23 O 4.546279 4.431522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838495 0.576204 1.514499 2 6 0 1.282065 1.345866 0.449525 3 6 0 2.388959 0.833571 -0.409945 4 6 0 2.393995 -0.679691 -0.618430 5 6 0 1.280705 -1.339708 0.136314 6 6 0 0.846535 -0.805882 1.359675 7 1 0 2.332992 1.347222 -1.419751 8 1 0 1.062078 2.424139 0.425219 9 1 0 0.361069 1.044182 2.389294 10 1 0 2.365703 -0.947851 -1.716655 11 1 0 3.360072 -1.092387 -0.224982 12 1 0 1.151382 -2.419495 -0.054978 13 1 0 0.369446 -1.454368 2.110223 14 1 0 3.371027 1.148488 0.041035 15 6 0 -1.451953 -1.130009 -0.227899 16 6 0 -0.246787 -0.694071 -1.019101 17 6 0 -0.251699 0.717675 -1.007054 18 6 0 -1.470499 1.145026 -0.266273 19 8 0 -2.173909 0.004589 0.169609 20 1 0 0.084171 -1.358123 -1.825490 21 1 0 0.240222 1.369483 -1.687853 22 8 0 -1.975702 2.220133 0.012834 23 8 0 -1.895022 -2.209118 0.129565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625532 0.8639378 0.6558950 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 469.4806857150 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.016970 0.003107 0.003592 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488909766868E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.011260413 -0.008786670 0.000894714 2 6 0.015216995 -0.002842144 -0.005633757 3 6 0.013356846 0.004292190 -0.002808031 4 6 -0.006754671 0.003936921 -0.001839459 5 6 0.010273819 -0.003828439 -0.008174856 6 6 -0.006073376 0.003435263 0.002188948 7 1 -0.004456233 -0.001591478 0.003649844 8 1 0.001710467 0.001360584 0.002413989 9 1 -0.000099508 -0.000642431 -0.000263914 10 1 -0.006856150 0.003572091 -0.001080090 11 1 0.000089743 -0.000731986 0.002332600 12 1 -0.001598562 -0.000842949 0.002732317 13 1 -0.000066892 -0.000379450 0.000711104 14 1 -0.001757236 -0.000326696 -0.000801151 15 6 0.004625729 0.002370521 0.001611424 16 6 -0.010311200 -0.013310076 0.005956323 17 6 -0.023221957 0.001067204 0.001461560 18 6 0.005398536 -0.000568252 0.001083918 19 8 -0.002084926 0.000131347 0.000542927 20 1 0.004681745 0.003115950 -0.002257649 21 1 0.018755220 0.009976951 -0.002114954 22 8 -0.000487356 0.001917858 -0.000019808 23 8 0.000919380 -0.001326309 -0.000585998 ------------------------------------------------------------------- Cartesian Forces: Max 0.023221957 RMS 0.006068005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018847087 RMS 0.002762992 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 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 --- -0.07519 -0.00498 0.00195 0.00437 0.00899 Eigenvalues --- 0.01097 0.01301 0.01369 0.01431 0.01737 Eigenvalues --- 0.01794 0.02197 0.02297 0.02474 0.02927 Eigenvalues --- 0.03042 0.03247 0.03506 0.03833 0.04289 Eigenvalues --- 0.04528 0.04568 0.05007 0.05496 0.05715 Eigenvalues --- 0.05933 0.06278 0.08195 0.09132 0.09352 Eigenvalues --- 0.10624 0.11091 0.11370 0.11984 0.14576 Eigenvalues --- 0.15608 0.16497 0.17867 0.19486 0.22558 Eigenvalues --- 0.22719 0.24225 0.26451 0.28138 0.28711 Eigenvalues --- 0.30259 0.32558 0.33423 0.35338 0.36243 Eigenvalues --- 0.36478 0.36581 0.37797 0.44504 0.48544 Eigenvalues --- 0.53839 0.56420 0.64673 0.66665 0.73700 Eigenvalues --- 0.88241 1.17750 1.18832 Eigenvectors required to have negative eigenvalues: R6 D65 D66 D1 D59 1 0.49108 0.21195 0.19460 0.19118 -0.17598 D11 D4 D57 R17 D43 1 -0.17538 0.17520 -0.16675 0.16574 0.16195 RFO step: Lambda0=1.364004769D-03 Lambda=-9.10651533D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.04849001 RMS(Int)= 0.00211247 Iteration 2 RMS(Cart)= 0.00204106 RMS(Int)= 0.00081956 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00081955 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62073 0.01475 0.00000 0.02202 0.02178 2.64252 R2 2.62815 -0.00201 0.00000 -0.00261 -0.00267 2.62548 R3 2.08059 -0.00015 0.00000 -0.00093 -0.00093 2.07966 R4 2.81965 -0.00256 0.00000 -0.00792 -0.00842 2.81123 R5 2.08012 0.00045 0.00000 -0.00388 -0.00388 2.07624 R6 4.16970 -0.00701 0.00000 0.04294 0.04300 4.21270 R7 2.88668 -0.00288 0.00000 -0.00669 -0.00505 2.88163 R8 2.14355 -0.00401 0.00000 -0.00973 -0.00956 2.13399 R9 2.12711 -0.00070 0.00000 0.00294 0.00294 2.13004 R10 2.83123 -0.00047 0.00000 -0.04557 -0.04535 2.78588 R11 2.13699 -0.00611 0.00000 -0.02583 -0.02541 2.11158 R12 2.11988 0.00241 0.00000 0.00554 0.00554 2.12543 R13 2.65241 0.00438 0.00000 -0.00518 -0.00501 2.64741 R14 2.08663 0.00082 0.00000 -0.00177 -0.00177 2.08486 R15 2.07996 0.00019 0.00000 0.00084 0.00084 2.08080 R16 3.98730 0.00009 0.00000 0.15182 0.15161 4.13892 R17 4.38545 -0.00125 0.00000 -0.09199 -0.09134 4.29411 R18 2.84620 -0.00492 0.00000 -0.01866 -0.01883 2.82737 R19 2.65003 0.00211 0.00000 0.00738 0.00745 2.65748 R20 2.30559 0.00079 0.00000 0.00132 0.00132 2.30692 R21 2.66793 0.00681 0.00000 0.01283 0.01106 2.67899 R22 2.07075 -0.00070 0.00000 -0.00484 -0.00573 2.06501 R23 2.81363 -0.00410 0.00000 0.00320 0.00327 2.81690 R24 2.00910 0.01885 0.00000 0.10952 0.10907 2.11816 R25 2.66269 0.00197 0.00000 0.00780 0.00802 2.67071 R26 2.30592 0.00174 0.00000 0.00130 0.00130 2.30722 A1 2.05351 0.00013 0.00000 0.00858 0.00772 2.06123 A2 2.10941 0.00065 0.00000 -0.00420 -0.00380 2.10561 A3 2.10989 -0.00072 0.00000 -0.00585 -0.00546 2.10443 A4 2.08181 0.00015 0.00000 0.00542 0.00530 2.08711 A5 2.09057 0.00139 0.00000 0.02032 0.02004 2.11060 A6 1.69773 -0.00173 0.00000 -0.02053 -0.01982 1.67791 A7 2.06220 -0.00193 0.00000 -0.01732 -0.01723 2.04497 A8 1.60847 0.00254 0.00000 0.02226 0.02178 1.63025 A9 1.69652 0.00033 0.00000 -0.02748 -0.02759 1.66893 A10 2.00555 -0.00417 0.00000 -0.04785 -0.04762 1.95793 A11 1.89728 0.00245 0.00000 0.00749 0.00630 1.90358 A12 1.89694 0.00032 0.00000 0.00283 0.00282 1.89976 A13 1.90419 0.00191 0.00000 0.06052 0.06298 1.96717 A14 1.90600 0.00066 0.00000 -0.00660 -0.00874 1.89726 A15 1.84734 -0.00095 0.00000 -0.01427 -0.01435 1.83299 A16 1.94465 0.00706 0.00000 0.06355 0.06294 2.00758 A17 1.94698 -0.00453 0.00000 -0.05606 -0.05299 1.89399 A18 1.89591 -0.00086 0.00000 0.00335 0.00080 1.89671 A19 1.94569 -0.00189 0.00000 -0.03839 -0.03863 1.90706 A20 1.87672 -0.00146 0.00000 0.00695 0.00660 1.88332 A21 1.84930 0.00148 0.00000 0.02174 0.02127 1.87058 A22 2.09599 -0.00297 0.00000 -0.02419 -0.02426 2.07173 A23 2.01590 0.00171 0.00000 0.01292 0.01284 2.02873 A24 2.07909 0.00002 0.00000 0.00397 0.00398 2.08306 A25 2.06778 -0.00157 0.00000 -0.00352 -0.00400 2.06378 A26 2.10259 0.00136 0.00000 0.00447 0.00464 2.10723 A27 2.09941 0.00025 0.00000 -0.00330 -0.00312 2.09630 A28 1.73841 0.00126 0.00000 -0.03874 -0.03961 1.69880 A29 1.68310 0.00193 0.00000 0.09385 0.09537 1.77847 A30 1.90358 0.00011 0.00000 0.00686 0.00558 1.90916 A31 2.34688 -0.00089 0.00000 -0.00664 -0.00615 2.34073 A32 2.03263 0.00078 0.00000 0.00012 0.00059 2.03323 A33 1.85684 -0.00043 0.00000 -0.00043 -0.00072 1.85613 A34 2.04075 0.00340 0.00000 0.04366 0.04519 2.08594 A35 2.23104 -0.00439 0.00000 -0.04384 -0.04508 2.18595 A36 1.86283 -0.00006 0.00000 0.01854 0.01889 1.88172 A37 1.73033 0.00011 0.00000 -0.04809 -0.04811 1.68221 A38 1.49728 0.00050 0.00000 -0.00293 -0.00293 1.49434 A39 1.86931 0.00053 0.00000 0.00335 0.00337 1.87269 A40 2.22179 -0.00084 0.00000 0.00413 0.00303 2.22482 A41 2.11926 0.00005 0.00000 0.00441 0.00492 2.12418 A42 1.90737 -0.00085 0.00000 -0.00676 -0.00755 1.89981 A43 2.35406 -0.00026 0.00000 0.00352 0.00392 2.35798 A44 2.02158 0.00112 0.00000 0.00326 0.00366 2.02523 A45 1.88615 0.00072 0.00000 0.00122 0.00000 1.88615 A46 1.72671 -0.00287 0.00000 -0.03864 -0.03817 1.68854 A47 1.95097 -0.00510 0.00000 -0.00156 -0.00342 1.94755 D1 -0.60233 -0.00104 0.00000 0.02285 0.02309 -0.57924 D2 2.87506 0.00062 0.00000 -0.00193 -0.00231 2.87276 D3 1.08381 0.00094 0.00000 0.03788 0.03787 1.12168 D4 2.69224 -0.00140 0.00000 0.03414 0.03443 2.72666 D5 -0.11355 0.00026 0.00000 0.00936 0.00903 -0.10452 D6 -1.90481 0.00058 0.00000 0.04917 0.04921 -1.85560 D7 -0.01645 -0.00096 0.00000 -0.05608 -0.05613 -0.07258 D8 -2.98339 -0.00122 0.00000 -0.04051 -0.04046 -3.02385 D9 2.97212 -0.00047 0.00000 -0.06722 -0.06730 2.90482 D10 0.00518 -0.00074 0.00000 -0.05165 -0.05164 -0.04646 D11 0.60674 -0.00086 0.00000 0.02288 0.02185 0.62858 D12 2.74581 0.00060 0.00000 0.07420 0.07482 2.82063 D13 -1.53444 0.00095 0.00000 0.06281 0.06269 -1.47174 D14 -2.86522 -0.00186 0.00000 0.05440 0.05328 -2.81195 D15 -0.72615 -0.00040 0.00000 0.10572 0.10625 -0.61990 D16 1.27679 -0.00005 0.00000 0.09433 0.09412 1.37091 D17 -1.13121 -0.00034 0.00000 0.03306 0.03140 -1.09981 D18 1.00786 0.00112 0.00000 0.08438 0.08438 1.09224 D19 3.01080 0.00147 0.00000 0.07299 0.07225 3.08305 D20 -0.90906 -0.00008 0.00000 0.02318 0.02345 -0.88561 D21 1.02939 0.00052 0.00000 0.01368 0.01358 1.04297 D22 -3.13888 0.00065 0.00000 0.01719 0.01845 -3.12042 D23 1.18324 0.00030 0.00000 0.03004 0.02993 1.21318 D24 3.12169 0.00090 0.00000 0.02054 0.02006 -3.14143 D25 -1.04657 0.00103 0.00000 0.02405 0.02494 -1.02164 D26 -3.02767 -0.00120 0.00000 0.01306 0.01264 -3.01503 D27 -1.08922 -0.00060 0.00000 0.00355 0.00277 -1.08645 D28 1.02570 -0.00047 0.00000 0.00706 0.00764 1.03334 D29 -0.02868 0.00194 0.00000 -0.04709 -0.04753 -0.07621 D30 2.15824 0.00139 0.00000 -0.09186 -0.09274 2.06550 D31 -2.09289 0.00007 0.00000 -0.09545 -0.09624 -2.18913 D32 -2.16403 0.00020 0.00000 -0.06974 -0.06902 -2.23305 D33 0.02289 -0.00035 0.00000 -0.11452 -0.11423 -0.09134 D34 2.05494 -0.00166 0.00000 -0.11810 -0.11773 1.93722 D35 2.10762 -0.00008 0.00000 -0.08232 -0.08206 2.02557 D36 -1.98865 -0.00063 0.00000 -0.12709 -0.12726 -2.11591 D37 0.04341 -0.00194 0.00000 -0.13068 -0.13076 -0.08735 D38 -0.69092 0.00253 0.00000 -0.06631 -0.06572 -0.75664 D39 1.50827 0.00024 0.00000 -0.08063 -0.07823 1.43004 D40 -2.72593 0.00145 0.00000 -0.06581 -0.06454 -2.79048 D41 -0.56602 -0.00335 0.00000 0.03219 0.03303 -0.53299 D42 3.02743 -0.00055 0.00000 0.04750 0.04832 3.07574 D43 -2.75365 -0.00133 0.00000 0.08682 0.08597 -2.66768 D44 0.83979 0.00148 0.00000 0.10212 0.10126 0.94105 D45 1.50968 -0.00123 0.00000 0.07732 0.07754 1.58722 D46 -1.18006 0.00157 0.00000 0.09262 0.09282 -1.08723 D47 -1.71971 -0.00392 0.00000 -0.05238 -0.05626 -1.77597 D48 0.46662 0.00050 0.00000 -0.04060 -0.04115 0.42547 D49 2.50323 -0.00135 0.00000 -0.03948 -0.04137 2.46185 D50 0.62574 0.00045 0.00000 0.01064 0.01062 0.63637 D51 -2.69017 0.00083 0.00000 -0.00410 -0.00414 -2.69431 D52 -2.98387 -0.00206 0.00000 -0.00330 -0.00320 -2.98708 D53 -0.01660 -0.00168 0.00000 -0.01804 -0.01797 -0.03457 D54 -0.25160 0.00027 0.00000 0.10289 0.10196 -0.14964 D55 0.48548 -0.00259 0.00000 0.04231 0.04333 0.52882 D56 0.05369 -0.00147 0.00000 -0.07017 -0.07023 -0.01654 D57 -2.56505 0.00230 0.00000 -0.05266 -0.05201 -2.61706 D58 -3.07218 -0.00219 0.00000 -0.09916 -0.09927 3.11174 D59 0.59227 0.00157 0.00000 -0.08165 -0.08105 0.51122 D60 -0.04685 0.00142 0.00000 0.08145 0.08188 0.03503 D61 3.08221 0.00199 0.00000 0.10448 0.10509 -3.09588 D62 1.80207 0.00108 0.00000 -0.01459 -0.01467 1.78740 D63 -0.03803 0.00077 0.00000 0.03043 0.03037 -0.00766 D64 -2.77733 0.00136 0.00000 -0.00179 -0.00189 -2.77922 D65 -1.93835 0.00013 0.00000 0.00303 0.00321 -1.93514 D66 2.50473 -0.00018 0.00000 0.04805 0.04825 2.55298 D67 -0.23457 0.00041 0.00000 0.01584 0.01599 -0.21858 D68 -2.57446 -0.00061 0.00000 -0.03135 -0.03165 -2.60610 D69 1.21882 0.00187 0.00000 -0.03404 -0.03335 1.18547 D70 -1.92219 -0.00010 0.00000 0.01573 0.01538 -1.90681 D71 1.24167 -0.00041 0.00000 0.01393 0.01373 1.25540 D72 0.01111 0.00004 0.00000 0.01806 0.01822 0.02933 D73 -3.10823 -0.00027 0.00000 0.01627 0.01657 -3.09165 D74 2.77908 -0.00077 0.00000 0.04792 0.04772 2.82680 D75 -0.34025 -0.00108 0.00000 0.04613 0.04607 -0.29418 D76 0.63957 -0.00110 0.00000 -0.06284 -0.06247 0.57709 D77 -1.24305 -0.00128 0.00000 -0.08478 -0.08472 -1.32777 D78 2.35250 -0.00067 0.00000 -0.12091 -0.12076 2.23174 D79 0.02305 -0.00100 0.00000 -0.06287 -0.06270 -0.03966 D80 -3.13607 -0.00076 0.00000 -0.06142 -0.06137 3.08574 Item Value Threshold Converged? Maximum Force 0.018847 0.000450 NO RMS Force 0.002763 0.000300 NO Maximum Displacement 0.193478 0.001800 NO RMS Displacement 0.048574 0.001200 NO Predicted change in Energy=-5.382322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618552 2.376904 0.683781 2 6 0 0.602333 3.058585 0.671051 3 6 0 1.694090 2.626839 1.584687 4 6 0 1.729073 1.113041 1.764925 5 6 0 0.637028 0.380271 1.098722 6 6 0 -0.603773 1.012980 0.947913 7 1 0 2.674579 3.044170 1.210917 8 1 0 0.684587 4.061418 0.229802 9 1 0 -1.540285 2.870703 0.340720 10 1 0 2.710623 0.733514 1.389290 11 1 0 1.681586 0.880081 2.864238 12 1 0 0.678675 -0.720400 1.161774 13 1 0 -1.522828 0.412854 0.860511 14 1 0 1.537160 3.107297 2.592183 15 6 0 0.158248 0.134912 -1.670917 16 6 0 1.319583 0.587726 -0.843384 17 6 0 1.460187 1.978379 -1.080194 18 6 0 0.401059 2.371690 -2.052595 19 8 0 -0.382551 1.236017 -2.358469 20 1 0 2.141539 -0.104427 -0.644806 21 1 0 2.371395 2.609683 -0.914257 22 8 0 0.093254 3.405207 -2.625098 23 8 0 -0.376249 -0.945107 -1.866220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398360 0.000000 3 C 2.494477 1.487639 0.000000 4 C 2.877076 2.500248 1.524891 0.000000 5 C 2.394828 2.712466 2.529943 1.474225 0.000000 6 C 1.389343 2.390783 2.879270 2.473801 1.400947 7 H 3.401151 2.141464 1.129260 2.220398 3.355676 8 H 2.177580 1.098700 2.216490 3.484319 3.782608 9 H 1.100510 2.176058 3.473919 3.975731 3.393746 10 H 3.779137 3.219737 2.157823 1.117400 2.123442 11 H 3.505068 3.274253 2.165310 1.124728 2.111387 12 H 3.391838 3.811478 3.523342 2.197416 1.103262 13 H 2.169434 3.398837 3.971741 3.447186 2.173197 14 H 2.970280 2.137059 1.127171 2.167543 3.236871 15 C 3.342835 3.772252 4.378067 3.902465 2.821405 16 C 3.047910 2.985482 3.192768 2.692009 2.068984 17 C 2.755283 2.229264 2.752599 2.985935 2.824750 18 C 2.920169 2.816129 3.868702 4.233353 3.735268 19 O 3.257699 3.670114 4.668544 4.634270 3.704593 20 H 3.942112 3.755699 3.553965 2.731146 2.353375 21 H 3.398190 2.417498 2.589162 3.135368 3.468485 22 O 3.537338 3.353194 4.570649 5.215576 4.828330 23 O 4.194874 4.839929 5.380879 4.674780 3.402093 6 7 8 9 10 6 C 0.000000 7 H 3.865553 0.000000 8 H 3.386521 2.440788 0.000000 9 H 2.167227 4.307252 2.525898 0.000000 10 H 3.355314 2.317811 4.064994 4.872094 0.000000 11 H 2.985436 2.898756 4.249136 4.550953 1.804403 12 H 2.166798 4.261225 4.871795 4.300458 2.508873 13 H 1.101115 4.966371 4.310742 2.512272 4.278380 14 H 3.416633 1.790419 2.686646 3.820436 2.908404 15 C 2.865301 4.806316 4.393997 3.796873 4.029616 16 C 2.662496 3.477109 3.690729 3.846158 2.634593 17 C 3.050433 2.803542 2.580057 3.437742 3.035066 18 C 3.443665 4.033812 2.853928 3.121824 4.456936 19 O 3.321272 5.035472 3.977539 3.361274 4.885277 20 H 3.364831 3.693441 4.499101 4.835131 2.272344 21 H 3.856004 2.190221 2.502345 4.116351 2.990220 22 O 4.356031 4.637737 2.988435 3.427860 5.486700 23 O 3.435872 5.889878 5.530278 4.559163 4.790082 11 12 13 14 15 11 H 0.000000 12 H 2.542785 0.000000 13 H 3.808082 2.494321 0.000000 14 H 2.248413 4.175444 4.429700 0.000000 15 C 4.841845 3.004420 3.051457 5.376847 0.000000 16 C 3.736707 2.478430 3.318605 4.265993 1.496179 17 C 4.100465 3.594522 3.887876 3.842750 2.332889 18 C 5.295271 4.468810 4.003070 4.837954 2.282063 19 O 5.627078 4.164838 3.512785 5.629913 1.406280 20 H 3.673445 2.404813 3.995140 4.599841 2.245803 21 H 4.212408 4.273717 4.810492 3.638501 3.405150 22 O 6.247549 5.630609 4.869843 5.421590 3.407274 23 O 5.472040 3.214359 3.254806 6.321429 1.220767 16 17 18 19 20 16 C 0.000000 17 C 1.417661 0.000000 18 C 2.342735 1.490641 0.000000 19 O 2.369182 2.362366 1.413278 0.000000 20 H 1.092759 2.234253 3.338008 3.332336 0.000000 21 H 2.280272 1.120883 2.287942 3.399548 2.737121 22 O 3.551984 2.508202 1.220926 2.236709 4.520461 23 O 2.504320 3.540778 3.411757 2.235990 2.921960 21 22 23 21 H 0.000000 22 O 2.958000 0.000000 23 O 4.592637 4.440897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842507 0.548149 1.492069 2 6 0 1.325046 1.307883 0.421848 3 6 0 2.438045 0.778840 -0.411469 4 6 0 2.350233 -0.732145 -0.597232 5 6 0 1.263100 -1.390220 0.150045 6 6 0 0.853423 -0.835744 1.369624 7 1 0 2.462553 1.337990 -1.392274 8 1 0 1.114477 2.384015 0.352997 9 1 0 0.326271 1.031464 2.335293 10 1 0 2.232708 -0.949492 -1.686970 11 1 0 3.322850 -1.192355 -0.269763 12 1 0 1.140617 -2.473424 -0.019814 13 1 0 0.384113 -1.472211 2.135856 14 1 0 3.417127 1.025121 0.089787 15 6 0 -1.517598 -1.087559 -0.219336 16 6 0 -0.307727 -0.730883 -1.024038 17 6 0 -0.240750 0.685130 -1.037630 18 6 0 -1.405499 1.191434 -0.257228 19 8 0 -2.132157 0.088645 0.245942 20 1 0 0.007783 -1.384994 -1.840564 21 1 0 0.305116 1.335009 -1.769796 22 8 0 -1.852966 2.295358 0.010702 23 8 0 -2.054665 -2.140308 0.086522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574657 0.8613232 0.6531769 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 468.9167415827 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.001106 -0.001608 0.018675 Ang= 2.15 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) = -0.486015423108E-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 0.003174568 0.005767619 0.000234989 2 6 -0.000339356 -0.006849338 -0.006889405 3 6 -0.001057408 0.003130301 -0.000520902 4 6 0.016000096 0.008234997 0.006429280 5 6 -0.009978420 -0.004779696 -0.006798124 6 6 -0.005197852 -0.003690041 -0.002233223 7 1 -0.001974252 -0.006101298 0.001454048 8 1 -0.001573574 0.002434072 0.001369776 9 1 -0.000160451 0.000301774 0.000550432 10 1 0.004895690 -0.002377312 0.000455587 11 1 0.000362703 -0.000268907 0.001047455 12 1 -0.000181140 -0.000722603 0.000297575 13 1 -0.000264289 0.000496274 0.000077324 14 1 -0.001778426 0.000244504 -0.001021334 15 6 0.000949078 0.000425047 0.000189824 16 6 -0.001284191 0.008398089 0.000920647 17 6 0.003726078 0.012920167 0.005939130 18 6 0.005925042 -0.004108834 0.003424247 19 8 0.002245184 0.000449340 0.000413525 20 1 0.001738724 -0.000903851 0.000001957 21 1 -0.014805439 -0.013369759 -0.006622318 22 8 -0.000185980 -0.000421348 0.001200428 23 8 -0.000236382 0.000790805 0.000079082 ------------------------------------------------------------------- Cartesian Forces: Max 0.016000096 RMS 0.004854584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019509280 RMS 0.002681001 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 --- -0.07404 -0.00782 0.00214 0.00464 0.00902 Eigenvalues --- 0.01109 0.01300 0.01374 0.01426 0.01737 Eigenvalues --- 0.01783 0.02204 0.02307 0.02469 0.02913 Eigenvalues --- 0.03034 0.03244 0.03497 0.03878 0.04281 Eigenvalues --- 0.04549 0.04702 0.05043 0.05554 0.05724 Eigenvalues --- 0.05884 0.06375 0.08374 0.09166 0.09576 Eigenvalues --- 0.10654 0.11063 0.11407 0.12042 0.14800 Eigenvalues --- 0.15747 0.16503 0.18040 0.21149 0.22566 Eigenvalues --- 0.22815 0.24267 0.26543 0.28320 0.29507 Eigenvalues --- 0.30318 0.32817 0.33773 0.35398 0.36246 Eigenvalues --- 0.36476 0.36601 0.37794 0.44643 0.48559 Eigenvalues --- 0.54406 0.56605 0.64611 0.67263 0.73710 Eigenvalues --- 0.89030 1.17752 1.18842 Eigenvectors required to have negative eigenvalues: R6 D65 D1 D66 D11 1 0.48940 0.21189 0.19193 0.19012 -0.17767 D59 D4 R17 D57 D43 1 -0.17722 0.17657 0.17281 -0.17161 0.15618 RFO step: Lambda0=4.396645790D-04 Lambda=-9.62675285D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.03804729 RMS(Int)= 0.00122829 Iteration 2 RMS(Cart)= 0.00130032 RMS(Int)= 0.00050170 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00050169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64252 -0.00274 0.00000 -0.01065 -0.01044 2.63208 R2 2.62548 0.00311 0.00000 0.01858 0.01860 2.64408 R3 2.07966 0.00010 0.00000 0.00020 0.00020 2.07986 R4 2.81123 0.00088 0.00000 0.00785 0.00740 2.81863 R5 2.07624 0.00155 0.00000 0.00755 0.00755 2.08380 R6 4.21270 -0.00549 0.00000 -0.00688 -0.00692 4.20578 R7 2.88163 -0.00142 0.00000 0.00280 0.00261 2.88423 R8 2.13399 -0.00500 0.00000 -0.01882 -0.01869 2.11530 R9 2.13004 -0.00056 0.00000 0.00176 0.00176 2.13181 R10 2.78588 0.01656 0.00000 0.04506 0.04494 2.83083 R11 2.11158 0.00334 0.00000 0.00505 0.00517 2.11675 R12 2.12543 0.00106 0.00000 0.00165 0.00165 2.12707 R13 2.64741 0.00383 0.00000 -0.00404 -0.00425 2.64316 R14 2.08486 0.00073 0.00000 -0.00079 -0.00079 2.08407 R15 2.08080 -0.00006 0.00000 -0.00049 -0.00049 2.08032 R16 4.13892 0.00128 0.00000 0.17492 0.17503 4.31395 R17 4.29411 -0.00161 0.00000 -0.14389 -0.14372 4.15038 R18 2.82737 -0.00185 0.00000 -0.00744 -0.00743 2.81994 R19 2.65748 -0.00198 0.00000 0.00327 0.00330 2.66079 R20 2.30692 -0.00061 0.00000 -0.00079 -0.00079 2.30612 R21 2.67899 -0.00578 0.00000 -0.03708 -0.03685 2.64214 R22 2.06501 0.00312 0.00000 0.01241 0.01252 2.07754 R23 2.81690 -0.00838 0.00000 -0.02161 -0.02163 2.79527 R24 2.11816 -0.01951 0.00000 -0.10389 -0.10401 2.01415 R25 2.67071 -0.00217 0.00000 0.00074 0.00072 2.67143 R26 2.30722 -0.00087 0.00000 0.00034 0.00034 2.30756 A1 2.06123 0.00123 0.00000 0.00103 0.00085 2.06208 A2 2.10561 -0.00067 0.00000 0.00451 0.00457 2.11018 A3 2.10443 -0.00059 0.00000 -0.00784 -0.00774 2.09669 A4 2.08711 0.00132 0.00000 -0.00557 -0.00553 2.08157 A5 2.11060 -0.00145 0.00000 0.00026 0.00024 2.11084 A6 1.67791 0.00069 0.00000 0.00375 0.00383 1.68175 A7 2.04497 -0.00009 0.00000 -0.00078 -0.00105 2.04392 A8 1.63025 -0.00133 0.00000 0.00903 0.00863 1.63888 A9 1.66893 0.00135 0.00000 0.00735 0.00778 1.67671 A10 1.95793 0.00402 0.00000 0.02419 0.02320 1.98113 A11 1.90358 0.00007 0.00000 0.02619 0.02665 1.93023 A12 1.89976 -0.00204 0.00000 -0.03766 -0.03766 1.86210 A13 1.96717 -0.00419 0.00000 -0.03913 -0.03914 1.92804 A14 1.89726 -0.00019 0.00000 -0.00606 -0.00483 1.89243 A15 1.83299 0.00220 0.00000 0.03172 0.03165 1.86464 A16 2.00758 -0.00550 0.00000 -0.02919 -0.03001 1.97758 A17 1.89399 0.00214 0.00000 0.03576 0.03506 1.92905 A18 1.89671 0.00138 0.00000 0.02682 0.02767 1.92439 A19 1.90706 0.00229 0.00000 -0.01897 -0.01835 1.88871 A20 1.88332 0.00130 0.00000 0.00824 0.00869 1.89201 A21 1.87058 -0.00143 0.00000 -0.02299 -0.02361 1.84697 A22 2.07173 0.00081 0.00000 0.02774 0.02702 2.09874 A23 2.02873 -0.00019 0.00000 -0.01451 -0.01429 2.01444 A24 2.08306 -0.00052 0.00000 0.00164 0.00161 2.08467 A25 2.06378 -0.00183 0.00000 0.00279 0.00231 2.06609 A26 2.10723 0.00041 0.00000 -0.00762 -0.00731 2.09992 A27 2.09630 0.00147 0.00000 0.00668 0.00685 2.10315 A28 1.69880 -0.00166 0.00000 -0.04806 -0.04871 1.65009 A29 1.77847 -0.00399 0.00000 0.05337 0.05349 1.83196 A30 1.90916 -0.00121 0.00000 -0.01197 -0.01223 1.89693 A31 2.34073 0.00113 0.00000 0.01035 0.01034 2.35107 A32 2.03323 0.00009 0.00000 0.00136 0.00137 2.03460 A33 1.85613 -0.00012 0.00000 0.01083 0.01062 1.86674 A34 2.08594 -0.00095 0.00000 0.00802 0.00815 2.09409 A35 2.18595 0.00066 0.00000 -0.00162 -0.00193 2.18402 A36 1.88172 -0.00055 0.00000 0.00244 0.00271 1.88442 A37 1.68221 -0.00109 0.00000 -0.02075 -0.02116 1.66106 A38 1.49434 0.00254 0.00000 0.04085 0.04131 1.53565 A39 1.87269 0.00159 0.00000 0.00480 0.00480 1.87749 A40 2.22482 -0.00179 0.00000 -0.03449 -0.03530 2.18952 A41 2.12418 -0.00029 0.00000 0.02023 0.02078 2.14496 A42 1.89981 0.00068 0.00000 -0.00110 -0.00137 1.89845 A43 2.35798 -0.00057 0.00000 0.00059 0.00070 2.35868 A44 2.02523 -0.00010 0.00000 0.00068 0.00079 2.02603 A45 1.88615 -0.00093 0.00000 -0.00425 -0.00455 1.88160 A46 1.68854 0.00182 0.00000 0.02813 0.02725 1.71580 A47 1.94755 0.00134 0.00000 -0.00469 -0.00623 1.94132 D1 -0.57924 -0.00073 0.00000 0.01044 0.01111 -0.56814 D2 2.87276 0.00008 0.00000 0.03328 0.03405 2.90681 D3 1.12168 -0.00163 0.00000 0.02214 0.02235 1.14403 D4 2.72666 -0.00044 0.00000 0.02694 0.02712 2.75379 D5 -0.10452 0.00037 0.00000 0.04977 0.05007 -0.05445 D6 -1.85560 -0.00134 0.00000 0.03864 0.03837 -1.81723 D7 -0.07258 0.00043 0.00000 -0.00436 -0.00470 -0.07728 D8 -3.02385 -0.00002 0.00000 -0.01614 -0.01676 -3.04061 D9 2.90482 0.00013 0.00000 -0.01964 -0.01939 2.88543 D10 -0.04646 -0.00032 0.00000 -0.03141 -0.03145 -0.07791 D11 0.62858 0.00114 0.00000 0.03989 0.04060 0.66918 D12 2.82063 -0.00136 0.00000 0.02612 0.02688 2.84751 D13 -1.47174 0.00019 0.00000 0.05746 0.05766 -1.41408 D14 -2.81195 0.00010 0.00000 0.01813 0.01879 -2.79316 D15 -0.61990 -0.00240 0.00000 0.00436 0.00507 -0.61483 D16 1.37091 -0.00084 0.00000 0.03570 0.03585 1.40676 D17 -1.09981 0.00091 0.00000 0.03110 0.03200 -1.06781 D18 1.09224 -0.00159 0.00000 0.01733 0.01828 1.11052 D19 3.08305 -0.00003 0.00000 0.04867 0.04906 3.13211 D20 -0.88561 -0.00194 0.00000 0.00637 0.00672 -0.87889 D21 1.04297 -0.00078 0.00000 0.00414 0.00442 1.04739 D22 -3.12042 -0.00084 0.00000 0.02839 0.02885 -3.09158 D23 1.21318 -0.00072 0.00000 0.00266 0.00305 1.21622 D24 -3.14143 0.00044 0.00000 0.00042 0.00074 -3.14069 D25 -1.02164 0.00038 0.00000 0.02467 0.02517 -0.99647 D26 -3.01503 -0.00084 0.00000 0.00403 0.00425 -3.01078 D27 -1.08645 0.00032 0.00000 0.00179 0.00195 -1.08450 D28 1.03334 0.00026 0.00000 0.02605 0.02637 1.05972 D29 -0.07621 -0.00054 0.00000 -0.08312 -0.08276 -0.15897 D30 2.06550 0.00026 0.00000 -0.10073 -0.10127 1.96423 D31 -2.18913 0.00047 0.00000 -0.09413 -0.09388 -2.28301 D32 -2.23305 -0.00052 0.00000 -0.10657 -0.10543 -2.33848 D33 -0.09134 0.00028 0.00000 -0.12418 -0.12394 -0.21528 D34 1.93722 0.00049 0.00000 -0.11759 -0.11655 1.82067 D35 2.02557 -0.00067 0.00000 -0.11903 -0.11868 1.90688 D36 -2.11591 0.00012 0.00000 -0.13664 -0.13720 -2.25311 D37 -0.08735 0.00033 0.00000 -0.13004 -0.12980 -0.21716 D38 -0.75664 -0.00012 0.00000 -0.01962 -0.01934 -0.77599 D39 1.43004 0.00215 0.00000 0.00353 0.00218 1.43222 D40 -2.79048 0.00106 0.00000 -0.00485 -0.00551 -2.79599 D41 -0.53299 0.00061 0.00000 0.08493 0.08453 -0.44846 D42 3.07574 0.00055 0.00000 0.05224 0.05169 3.12743 D43 -2.66768 -0.00007 0.00000 0.07338 0.07358 -2.59410 D44 0.94105 -0.00013 0.00000 0.04070 0.04074 0.98179 D45 1.58722 -0.00031 0.00000 0.10621 0.10639 1.69361 D46 -1.08723 -0.00036 0.00000 0.07353 0.07355 -1.01369 D47 -1.77597 0.00258 0.00000 0.02741 0.02880 -1.74717 D48 0.42547 -0.00133 0.00000 0.00233 0.00220 0.42767 D49 2.46185 0.00061 0.00000 -0.01039 -0.00921 2.45265 D50 0.63637 -0.00052 0.00000 -0.03553 -0.03658 0.59979 D51 -2.69431 -0.00018 0.00000 -0.02544 -0.02609 -2.72040 D52 -2.98708 -0.00035 0.00000 -0.00587 -0.00632 -2.99340 D53 -0.03457 -0.00002 0.00000 0.00423 0.00417 -0.03040 D54 -0.14964 0.00045 0.00000 0.04988 0.04918 -0.10046 D55 0.52882 0.00035 0.00000 0.02528 0.02521 0.55403 D56 -0.01654 0.00022 0.00000 -0.03404 -0.03420 -0.05074 D57 -2.61706 0.00060 0.00000 -0.06028 -0.06077 -2.67782 D58 3.11174 0.00005 0.00000 -0.06042 -0.06044 3.05130 D59 0.51122 0.00043 0.00000 -0.08666 -0.08701 0.42421 D60 0.03503 -0.00022 0.00000 0.04413 0.04397 0.07900 D61 -3.09588 -0.00009 0.00000 0.06519 0.06472 -3.03116 D62 1.78740 -0.00097 0.00000 -0.00999 -0.01016 1.77725 D63 -0.00766 -0.00018 0.00000 0.01040 0.01059 0.00294 D64 -2.77922 0.00118 0.00000 0.03143 0.03073 -2.74848 D65 -1.93514 -0.00206 0.00000 0.02241 0.02252 -1.91262 D66 2.55298 -0.00126 0.00000 0.04280 0.04327 2.59625 D67 -0.21858 0.00009 0.00000 0.06382 0.06341 -0.15517 D68 -2.60610 -0.00049 0.00000 0.00423 0.00381 -2.60230 D69 1.18547 0.00038 0.00000 -0.03225 -0.03285 1.15262 D70 -1.90681 0.00071 0.00000 0.02027 0.02022 -1.88659 D71 1.25540 0.00053 0.00000 0.00894 0.00898 1.26437 D72 0.02933 0.00009 0.00000 0.01623 0.01630 0.04562 D73 -3.09165 -0.00009 0.00000 0.00491 0.00505 -3.08660 D74 2.82680 -0.00159 0.00000 -0.01715 -0.01753 2.80927 D75 -0.29418 -0.00177 0.00000 -0.02847 -0.02878 -0.32295 D76 0.57709 0.00026 0.00000 -0.03668 -0.03618 0.54091 D77 -1.32777 -0.00070 0.00000 -0.06547 -0.06387 -1.39164 D78 2.23174 0.00055 0.00000 -0.03652 -0.03525 2.19649 D79 -0.03966 0.00007 0.00000 -0.03756 -0.03767 -0.07733 D80 3.08574 0.00021 0.00000 -0.02866 -0.02883 3.05691 Item Value Threshold Converged? Maximum Force 0.019509 0.000450 NO RMS Force 0.002681 0.000300 NO Maximum Displacement 0.228711 0.001800 NO RMS Displacement 0.038097 0.001200 NO Predicted change in Energy=-4.776623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619826 2.382643 0.663133 2 6 0 0.597904 3.058653 0.651462 3 6 0 1.678214 2.631117 1.586812 4 6 0 1.765118 1.117853 1.765648 5 6 0 0.619872 0.380597 1.142034 6 6 0 -0.613245 1.015961 0.962892 7 1 0 2.666541 3.044287 1.262033 8 1 0 0.682334 4.067197 0.213681 9 1 0 -1.535174 2.860231 0.281817 10 1 0 2.716604 0.724241 1.324690 11 1 0 1.802614 0.856200 2.859771 12 1 0 0.654977 -0.717449 1.238589 13 1 0 -1.540086 0.426500 0.889522 14 1 0 1.442862 3.095549 2.587578 15 6 0 0.159566 0.144961 -1.678071 16 6 0 1.318779 0.602654 -0.857375 17 6 0 1.465271 1.973925 -1.087604 18 6 0 0.409316 2.382233 -2.039580 19 8 0 -0.402179 1.261004 -2.327251 20 1 0 2.140113 -0.092197 -0.631012 21 1 0 2.360887 2.533046 -0.941731 22 8 0 0.109417 3.421555 -2.606129 23 8 0 -0.349117 -0.938422 -1.916335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392835 0.000000 3 C 2.489158 1.491555 0.000000 4 C 2.916023 2.523986 1.526270 0.000000 5 C 2.402994 2.722705 2.526411 1.498009 0.000000 6 C 1.399185 2.395091 2.872070 2.512252 1.398698 7 H 3.405386 2.156910 1.119367 2.185712 3.361324 8 H 2.176085 1.102697 2.222519 3.504233 3.802204 9 H 1.100616 2.173944 3.475826 4.016163 3.395994 10 H 3.784140 3.223601 2.187038 1.120134 2.132544 11 H 3.608803 3.343464 2.187745 1.125599 2.139088 12 H 3.401007 3.821901 3.518688 2.208741 1.102843 13 H 2.173621 3.399398 3.962827 3.488544 2.175152 14 H 2.909708 2.112784 1.128104 2.165802 3.184003 15 C 3.331052 3.756124 4.375697 3.922183 2.867124 16 C 3.039489 2.971226 3.196545 2.710147 2.129651 17 C 2.753136 2.225604 2.762199 2.993963 2.867870 18 C 2.892022 2.781155 3.850034 4.232803 3.764777 19 O 3.201225 3.620006 4.639518 4.633518 3.722317 20 H 3.926436 3.735104 3.542390 2.710870 2.382931 21 H 3.388637 2.433647 2.620914 3.112493 3.465003 22 O 3.507022 3.313943 4.546061 5.211604 4.853525 23 O 4.213836 4.844280 5.396640 4.717548 3.468771 6 7 8 9 10 6 C 0.000000 7 H 3.867892 0.000000 8 H 3.398511 2.466265 0.000000 9 H 2.171439 4.318461 2.525619 0.000000 10 H 3.362127 2.321432 4.067917 4.871104 0.000000 11 H 3.075719 2.843741 4.308981 4.669349 1.791442 12 H 2.165435 4.265864 4.893263 4.302554 2.517179 13 H 1.100855 4.968630 4.318632 2.508461 4.289223 14 H 3.345424 1.804740 2.675423 3.773673 2.973282 15 C 2.886272 4.830655 4.385880 3.753132 3.986301 16 C 2.686431 3.502845 3.681750 3.813065 2.594245 17 C 3.072858 2.847721 2.586139 3.415190 2.991105 18 C 3.453573 4.053891 2.826805 3.065683 4.403502 19 O 3.306000 5.047782 3.937921 3.263196 4.832349 20 H 3.368905 3.701118 4.487670 4.801856 2.196289 21 H 3.843774 2.282842 2.550713 4.096757 2.921468 22 O 4.364290 4.652299 2.948968 3.370459 5.433624 23 O 3.489889 5.920996 5.536884 4.546249 4.761024 11 12 13 14 15 11 H 0.000000 12 H 2.534102 0.000000 13 H 3.903866 2.499755 0.000000 14 H 2.284337 4.120617 4.348011 0.000000 15 C 4.878266 3.081573 3.092025 5.343087 0.000000 16 C 3.757067 2.564443 3.354965 4.254130 1.492248 17 C 4.116415 3.648458 3.916085 3.842590 2.323495 18 C 5.317302 4.518271 4.025507 4.794541 2.280011 19 O 5.650679 4.212728 3.512671 5.561050 1.408028 20 H 3.633032 2.468193 4.015586 4.583361 2.252808 21 H 4.192243 4.269619 4.796730 3.689878 3.330310 22 O 6.270887 5.675460 4.889866 5.372052 3.405859 23 O 5.537311 3.318220 3.339799 6.306294 1.220347 16 17 18 19 20 16 C 0.000000 17 C 1.398160 0.000000 18 C 2.321990 1.479194 0.000000 19 O 2.357045 2.352095 1.413660 0.000000 20 H 1.099384 2.220979 3.332045 3.342399 0.000000 21 H 2.195340 1.065844 2.244248 3.342498 2.652770 22 O 3.530850 2.497977 1.221109 2.237741 4.513454 23 O 2.505632 3.529953 3.408396 2.238112 2.926503 21 22 23 21 H 0.000000 22 O 2.937480 0.000000 23 O 4.510551 4.437958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820190 0.566812 1.484297 2 6 0 1.295404 1.316784 0.411122 3 6 0 2.428335 0.788606 -0.402654 4 6 0 2.364790 -0.719570 -0.628194 5 6 0 1.305909 -1.396652 0.186889 6 6 0 0.870440 -0.828175 1.388370 7 1 0 2.495485 1.328219 -1.381065 8 1 0 1.082577 2.396086 0.335272 9 1 0 0.265235 1.044469 2.306017 10 1 0 2.174498 -0.947513 -1.708255 11 1 0 3.356980 -1.192185 -0.384950 12 1 0 1.220160 -2.486340 0.040300 13 1 0 0.418908 -1.455696 2.172092 14 1 0 3.373504 1.024607 0.166187 15 6 0 -1.517202 -1.093649 -0.211397 16 6 0 -0.316970 -0.728273 -1.019323 17 6 0 -0.254637 0.668195 -1.048335 18 6 0 -1.399002 1.182668 -0.264904 19 8 0 -2.106734 0.086877 0.279881 20 1 0 0.027144 -1.393821 -1.823859 21 1 0 0.250157 1.249281 -1.785589 22 8 0 -1.844370 2.290386 -0.008558 23 8 0 -2.079919 -2.140710 0.064754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544610 0.8596873 0.6535877 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 468.8301871794 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002372 -0.000228 -0.001669 Ang= 0.33 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) = -0.493148291044E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.005689039 0.003515233 -0.000664566 2 6 -0.002028728 -0.004225796 0.000326393 3 6 -0.003379295 -0.002674262 0.002362691 4 6 -0.003532413 -0.001190219 -0.005302008 5 6 -0.007179213 0.005448856 0.008860253 6 6 0.006436455 -0.004192251 -0.000042336 7 1 0.000880739 -0.000514483 -0.000624065 8 1 -0.000879438 -0.000522769 0.001778910 9 1 -0.000115662 0.000339839 0.000882120 10 1 0.003392289 0.001376461 0.000033012 11 1 -0.001817686 0.002124906 -0.000623405 12 1 0.000462485 0.000151374 -0.001902514 13 1 0.000327371 0.000117627 -0.000640853 14 1 0.001036306 0.000379863 -0.000540501 15 6 -0.000986782 0.000036228 -0.000512733 16 6 0.005142850 -0.010980270 -0.001469841 17 6 -0.011098230 -0.003485521 -0.000739153 18 6 -0.004751684 0.001425804 -0.002411487 19 8 0.001503319 -0.000212829 -0.002426302 20 1 -0.003204973 0.000857889 0.000700025 21 1 0.015130018 0.011865097 0.001320146 22 8 -0.000284591 -0.000598870 0.000538758 23 8 -0.000742176 0.000958092 0.001097455 ------------------------------------------------------------------- Cartesian Forces: Max 0.015130018 RMS 0.003988099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017146343 RMS 0.002063128 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 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 --- -0.07613 -0.00799 0.00175 0.00546 0.00894 Eigenvalues --- 0.01113 0.01302 0.01420 0.01539 0.01735 Eigenvalues --- 0.01872 0.02258 0.02362 0.02523 0.02918 Eigenvalues --- 0.03037 0.03240 0.03498 0.03939 0.04296 Eigenvalues --- 0.04551 0.04845 0.05041 0.05534 0.05704 Eigenvalues --- 0.05909 0.06443 0.08373 0.09177 0.09679 Eigenvalues --- 0.10650 0.11091 0.11393 0.12029 0.14764 Eigenvalues --- 0.15752 0.16499 0.18065 0.22285 0.22590 Eigenvalues --- 0.23207 0.24380 0.26581 0.28429 0.30241 Eigenvalues --- 0.31001 0.32889 0.34100 0.35451 0.36265 Eigenvalues --- 0.36502 0.36684 0.37816 0.44684 0.48558 Eigenvalues --- 0.54519 0.57018 0.64610 0.67797 0.73728 Eigenvalues --- 0.89590 1.17751 1.18841 Eigenvectors required to have negative eigenvalues: R6 D65 D66 D59 D1 1 0.47742 0.21614 0.19618 -0.19326 0.18905 D57 D4 D43 D45 D11 1 -0.18285 0.17579 0.17290 0.17095 -0.16498 RFO step: Lambda0=1.111089461D-04 Lambda=-9.38679571D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.03646813 RMS(Int)= 0.00150644 Iteration 2 RMS(Cart)= 0.00144919 RMS(Int)= 0.00073313 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00073313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 -0.00603 0.00000 -0.00406 -0.00388 2.62820 R2 2.64408 0.00014 0.00000 0.00248 0.00300 2.64708 R3 2.07986 -0.00006 0.00000 0.00052 0.00052 2.08039 R4 2.81863 -0.00156 0.00000 -0.01992 -0.02109 2.79754 R5 2.08380 -0.00125 0.00000 0.00262 0.00262 2.08641 R6 4.20578 0.00305 0.00000 -0.14224 -0.14355 4.06223 R7 2.88423 -0.00262 0.00000 -0.00306 -0.00351 2.88072 R8 2.11530 0.00203 0.00000 0.00363 0.00369 2.11899 R9 2.13181 -0.00054 0.00000 0.00016 0.00016 2.13197 R10 2.83083 -0.00377 0.00000 -0.00078 -0.00094 2.82989 R11 2.11675 0.00301 0.00000 0.00918 0.00935 2.12610 R12 2.12707 -0.00116 0.00000 0.00272 0.00272 2.12980 R13 2.64316 -0.00834 0.00000 -0.02056 -0.02025 2.62291 R14 2.08407 -0.00030 0.00000 -0.00127 -0.00127 2.08280 R15 2.08032 -0.00030 0.00000 0.00068 0.00068 2.08100 R16 4.31395 -0.00161 0.00000 0.13774 0.13937 4.45332 R17 4.15038 0.00206 0.00000 -0.10849 -0.10864 4.04175 R18 2.81994 0.00139 0.00000 -0.00852 -0.00841 2.81153 R19 2.66079 0.00089 0.00000 0.00572 0.00535 2.66614 R20 2.30612 -0.00076 0.00000 -0.00002 -0.00002 2.30610 R21 2.64214 0.00706 0.00000 0.02254 0.02294 2.66508 R22 2.07754 -0.00300 0.00000 -0.01603 -0.01627 2.06127 R23 2.79527 0.00447 0.00000 0.01999 0.02014 2.81542 R24 2.01415 0.01715 0.00000 0.10723 0.10772 2.12187 R25 2.67143 -0.00023 0.00000 -0.00734 -0.00768 2.66375 R26 2.30756 -0.00069 0.00000 -0.00065 -0.00065 2.30692 A1 2.06208 0.00094 0.00000 -0.00048 -0.00078 2.06130 A2 2.11018 -0.00064 0.00000 -0.00067 -0.00049 2.10968 A3 2.09669 -0.00018 0.00000 0.00176 0.00190 2.09859 A4 2.08157 -0.00040 0.00000 -0.00957 -0.01107 2.07051 A5 2.11084 -0.00039 0.00000 -0.01018 -0.01092 2.09992 A6 1.68175 0.00074 0.00000 0.02145 0.02221 1.70395 A7 2.04392 0.00042 0.00000 -0.00660 -0.00815 2.03578 A8 1.63888 0.00100 0.00000 0.04530 0.04476 1.68365 A9 1.67671 -0.00058 0.00000 0.01478 0.01496 1.69167 A10 1.98113 -0.00152 0.00000 -0.00564 -0.00613 1.97499 A11 1.93023 0.00046 0.00000 0.00052 0.00011 1.93034 A12 1.86210 0.00092 0.00000 -0.00855 -0.00881 1.85329 A13 1.92804 0.00156 0.00000 0.01075 0.01127 1.93931 A14 1.89243 -0.00019 0.00000 -0.00519 -0.00490 1.88753 A15 1.86464 -0.00129 0.00000 0.00808 0.00831 1.87296 A16 1.97758 0.00121 0.00000 0.00049 -0.00139 1.97618 A17 1.92905 -0.00060 0.00000 0.01952 0.01968 1.94873 A18 1.92439 -0.00181 0.00000 -0.03266 -0.03208 1.89230 A19 1.88871 0.00101 0.00000 -0.00472 -0.00394 1.88477 A20 1.89201 -0.00090 0.00000 -0.00337 -0.00318 1.88883 A21 1.84697 0.00112 0.00000 0.02235 0.02229 1.86926 A22 2.09874 0.00059 0.00000 0.02147 0.01872 2.11746 A23 2.01444 0.00036 0.00000 0.01343 0.01168 2.02612 A24 2.08467 -0.00030 0.00000 0.01076 0.00890 2.09357 A25 2.06609 -0.00031 0.00000 0.00469 0.00450 2.07059 A26 2.09992 0.00009 0.00000 -0.00759 -0.00751 2.09241 A27 2.10315 0.00027 0.00000 0.00499 0.00501 2.10816 A28 1.65009 0.00288 0.00000 -0.01254 -0.01216 1.63794 A29 1.83196 0.00105 0.00000 0.03398 0.03422 1.86618 A30 1.89693 0.00131 0.00000 0.00334 0.00325 1.90017 A31 2.35107 -0.00034 0.00000 0.00645 0.00650 2.35757 A32 2.03460 -0.00096 0.00000 -0.00984 -0.00978 2.02481 A33 1.86674 -0.00160 0.00000 0.00389 0.00287 1.86961 A34 2.09409 0.00139 0.00000 0.02087 0.01865 2.11274 A35 2.18402 0.00082 0.00000 0.03013 0.02771 2.21174 A36 1.88442 -0.00019 0.00000 0.01688 0.01703 1.90146 A37 1.66106 0.00111 0.00000 -0.00750 -0.00757 1.65349 A38 1.53565 -0.00072 0.00000 0.06171 0.06168 1.59733 A39 1.87749 -0.00066 0.00000 -0.01058 -0.01070 1.86678 A40 2.18952 0.00031 0.00000 -0.01031 -0.01286 2.17666 A41 2.14496 0.00035 0.00000 -0.01023 -0.01089 2.13407 A42 1.89845 -0.00035 0.00000 0.00214 0.00211 1.90055 A43 2.35868 0.00046 0.00000 -0.00532 -0.00530 2.35338 A44 2.02603 -0.00012 0.00000 0.00316 0.00317 2.02920 A45 1.88160 0.00139 0.00000 0.00590 0.00511 1.88671 A46 1.71580 -0.00052 0.00000 0.02952 0.02764 1.74344 A47 1.94132 -0.00336 0.00000 -0.09001 -0.08966 1.85166 D1 -0.56814 -0.00017 0.00000 -0.03254 -0.03211 -0.60024 D2 2.90681 0.00104 0.00000 0.05954 0.05957 2.96638 D3 1.14403 0.00135 0.00000 0.03075 0.03050 1.17453 D4 2.75379 -0.00086 0.00000 -0.03658 -0.03628 2.71751 D5 -0.05445 0.00035 0.00000 0.05550 0.05540 0.00095 D6 -1.81723 0.00066 0.00000 0.02671 0.02633 -1.79090 D7 -0.07728 0.00050 0.00000 0.03549 0.03523 -0.04204 D8 -3.04061 0.00013 0.00000 0.02185 0.02164 -3.01898 D9 2.88543 0.00114 0.00000 0.03925 0.03912 2.92455 D10 -0.07791 0.00077 0.00000 0.02560 0.02553 -0.05238 D11 0.66918 0.00001 0.00000 0.07081 0.07062 0.73980 D12 2.84751 0.00130 0.00000 0.08123 0.08102 2.92853 D13 -1.41408 0.00053 0.00000 0.08627 0.08597 -1.32812 D14 -2.79316 -0.00130 0.00000 -0.01844 -0.01823 -2.81139 D15 -0.61483 -0.00002 0.00000 -0.00803 -0.00783 -0.62267 D16 1.40676 -0.00079 0.00000 -0.00298 -0.00288 1.40388 D17 -1.06781 -0.00136 0.00000 0.02128 0.02105 -1.04676 D18 1.11052 -0.00008 0.00000 0.03169 0.03144 1.14196 D19 3.13211 -0.00085 0.00000 0.03674 0.03639 -3.11468 D20 -0.87889 -0.00041 0.00000 0.00291 0.00336 -0.87553 D21 1.04739 -0.00074 0.00000 -0.00763 -0.00743 1.03995 D22 -3.09158 -0.00043 0.00000 -0.01278 -0.01258 -3.10416 D23 1.21622 -0.00055 0.00000 0.00387 0.00464 1.22086 D24 -3.14069 -0.00087 0.00000 -0.00667 -0.00615 3.13634 D25 -0.99647 -0.00056 0.00000 -0.01182 -0.01130 -1.00777 D26 -3.01078 -0.00004 0.00000 0.00622 0.00668 -3.00409 D27 -1.08450 -0.00037 0.00000 -0.00432 -0.00411 -1.08861 D28 1.05972 -0.00006 0.00000 -0.00947 -0.00926 1.05046 D29 -0.15897 -0.00133 0.00000 -0.10752 -0.10729 -0.26626 D30 1.96423 0.00040 0.00000 -0.09891 -0.09875 1.86547 D31 -2.28301 0.00032 0.00000 -0.07953 -0.07949 -2.36250 D32 -2.33848 -0.00202 0.00000 -0.11243 -0.11167 -2.45015 D33 -0.21528 -0.00029 0.00000 -0.10383 -0.10313 -0.31841 D34 1.82067 -0.00037 0.00000 -0.08444 -0.08387 1.73680 D35 1.90688 -0.00123 0.00000 -0.12517 -0.12519 1.78169 D36 -2.25311 0.00049 0.00000 -0.11657 -0.11666 -2.36976 D37 -0.21716 0.00042 0.00000 -0.09718 -0.09739 -0.31455 D38 -0.77599 0.00097 0.00000 0.00767 0.00638 -0.76960 D39 1.43222 0.00050 0.00000 0.00872 0.00690 1.43912 D40 -2.79599 0.00036 0.00000 0.01299 0.01211 -2.78388 D41 -0.44846 0.00161 0.00000 0.11482 0.11499 -0.33347 D42 3.12743 0.00011 0.00000 0.00266 0.00231 3.12974 D43 -2.59410 0.00082 0.00000 0.09295 0.09359 -2.50051 D44 0.98179 -0.00068 0.00000 -0.01920 -0.01909 0.96270 D45 1.69361 -0.00055 0.00000 0.07091 0.07113 1.76474 D46 -1.01369 -0.00205 0.00000 -0.04124 -0.04154 -1.05523 D47 -1.74717 -0.00164 0.00000 0.01070 0.01221 -1.73496 D48 0.42767 0.00017 0.00000 0.02095 0.02083 0.44850 D49 2.45265 0.00018 0.00000 0.02609 0.02657 2.47921 D50 0.59979 -0.00138 0.00000 -0.08044 -0.08081 0.51898 D51 -2.72040 -0.00103 0.00000 -0.06810 -0.06841 -2.78881 D52 -2.99340 0.00035 0.00000 0.03699 0.03696 -2.95644 D53 -0.03040 0.00071 0.00000 0.04933 0.04935 0.01895 D54 -0.10046 -0.00126 0.00000 0.04976 0.04878 -0.05168 D55 0.55403 0.00010 0.00000 0.05142 0.05094 0.60497 D56 -0.05074 0.00104 0.00000 0.05842 0.05831 0.00757 D57 -2.67782 -0.00015 0.00000 -0.04291 -0.04288 -2.72071 D58 3.05130 0.00126 0.00000 0.05690 0.05679 3.10808 D59 0.42421 0.00007 0.00000 -0.04443 -0.04441 0.37980 D60 0.07900 -0.00111 0.00000 -0.05994 -0.06005 0.01895 D61 -3.03116 -0.00129 0.00000 -0.05909 -0.05920 -3.09037 D62 1.77725 0.00051 0.00000 -0.03846 -0.03861 1.73864 D63 0.00294 -0.00041 0.00000 -0.03245 -0.03235 -0.02941 D64 -2.74848 -0.00045 0.00000 0.05101 0.05013 -2.69836 D65 -1.91262 0.00193 0.00000 0.06542 0.06596 -1.84666 D66 2.59625 0.00101 0.00000 0.07144 0.07222 2.66847 D67 -0.15517 0.00097 0.00000 0.15489 0.15470 -0.00047 D68 -2.60230 -0.00064 0.00000 0.02874 0.02887 -2.57342 D69 1.15262 -0.00137 0.00000 -0.08334 -0.08506 1.06756 D70 -1.88659 -0.00042 0.00000 -0.01646 -0.01670 -1.90328 D71 1.26437 -0.00011 0.00000 -0.01369 -0.01393 1.25044 D72 0.04562 -0.00036 0.00000 -0.00346 -0.00355 0.04208 D73 -3.08660 -0.00004 0.00000 -0.00070 -0.00078 -3.08738 D74 2.80927 -0.00032 0.00000 -0.08433 -0.08409 2.72518 D75 -0.32295 0.00000 0.00000 -0.08156 -0.08133 -0.40428 D76 0.54091 -0.00002 0.00000 -0.03135 -0.02983 0.51108 D77 -1.39164 0.00069 0.00000 -0.09621 -0.09436 -1.48600 D78 2.19649 0.00085 0.00000 -0.00061 0.00013 2.19662 D79 -0.07733 0.00096 0.00000 0.04011 0.04001 -0.03731 D80 3.05691 0.00071 0.00000 0.03789 0.03777 3.09469 Item Value Threshold Converged? Maximum Force 0.017146 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.166154 0.001800 NO RMS Displacement 0.036356 0.001200 NO Predicted change in Energy=-4.602291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599320 2.358536 0.633308 2 6 0 0.623779 3.020085 0.607574 3 6 0 1.664574 2.625084 1.583427 4 6 0 1.778399 1.115260 1.760381 5 6 0 0.604761 0.365917 1.209382 6 6 0 -0.607030 0.998620 0.969073 7 1 0 2.654123 3.075331 1.308785 8 1 0 0.697083 4.040012 0.191192 9 1 0 -1.509212 2.837779 0.240386 10 1 0 2.708751 0.709353 1.275100 11 1 0 1.854292 0.890533 2.862178 12 1 0 0.643637 -0.731667 1.301990 13 1 0 -1.539287 0.418312 0.886496 14 1 0 1.354937 3.072365 2.571795 15 6 0 0.151186 0.161626 -1.675082 16 6 0 1.331794 0.600375 -0.883118 17 6 0 1.469874 1.990171 -1.078943 18 6 0 0.397429 2.404165 -2.026643 19 8 0 -0.394515 1.280635 -2.338825 20 1 0 2.121864 -0.102158 -0.614737 21 1 0 2.433892 2.557253 -0.979584 22 8 0 0.084872 3.452682 -2.568115 23 8 0 -0.395125 -0.907932 -1.891446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390784 0.000000 3 C 2.469614 1.480395 0.000000 4 C 2.910254 2.508081 1.524413 0.000000 5 C 2.398375 2.721607 2.523282 1.497512 0.000000 6 C 1.400775 2.394138 2.860595 2.515958 1.387984 7 H 3.399258 2.148731 1.121320 2.193789 3.398631 8 H 2.168753 1.104083 2.208253 3.490813 3.813688 9 H 1.100893 2.172030 3.452814 4.010717 3.393809 10 H 3.751671 3.183109 2.203496 1.125083 2.132848 11 H 3.625342 3.336524 2.163299 1.127040 2.137354 12 H 3.397269 3.815528 3.519843 2.215614 1.102170 13 H 2.170740 3.394978 3.952250 3.500922 2.168857 14 H 2.843660 2.096542 1.128188 2.160550 3.121506 15 C 3.273888 3.688449 4.356243 3.919138 2.927046 16 C 3.019914 2.928899 3.208432 2.729954 2.227579 17 C 2.710915 2.149638 2.743946 2.987041 2.936504 18 C 2.840938 2.714718 3.832371 4.232009 3.830052 19 O 3.168184 3.569857 4.629411 4.642455 3.798030 20 H 3.875239 3.672425 3.532547 2.690959 2.418286 21 H 3.441117 2.451488 2.676841 3.164873 3.597117 22 O 3.451722 3.250010 4.518372 5.202639 4.905904 23 O 4.133508 4.765772 5.366498 4.706735 3.498228 6 7 8 9 10 6 C 0.000000 7 H 3.881141 0.000000 8 H 3.399394 2.451455 0.000000 9 H 2.174264 4.304796 2.513071 0.000000 10 H 3.342414 2.366848 4.039178 4.836532 0.000000 11 H 3.107029 2.797517 4.288650 4.688147 1.811558 12 H 2.160763 4.305268 4.899556 4.301478 2.518324 13 H 1.101217 4.982245 4.312946 2.504432 4.275692 14 H 3.273905 1.811929 2.652619 3.700521 3.016299 15 C 2.875241 4.863932 4.338532 3.686155 3.942679 16 C 2.710766 3.560674 3.658976 3.786761 2.562380 17 C 3.080759 2.877718 2.532251 3.366604 2.952427 18 C 3.458152 4.082672 2.772107 2.993781 4.372196 19 O 3.326693 5.081356 3.899581 3.212410 4.797611 20 H 3.341711 3.752289 4.453885 4.749650 2.138801 21 H 3.933677 2.356595 2.566281 4.137040 2.928119 22 O 4.360373 4.666240 2.886786 3.287383 5.401934 23 O 3.444186 5.950275 5.478362 4.451544 4.719816 11 12 13 14 15 11 H 0.000000 12 H 2.555661 0.000000 13 H 3.955083 2.502049 0.000000 14 H 2.257004 4.072962 4.273262 0.000000 15 C 4.900878 3.146973 3.079817 5.287475 0.000000 16 C 3.792682 2.650018 3.377542 4.248259 1.487798 17 C 4.109673 3.709436 3.922849 3.809494 2.331930 18 C 5.321099 4.579722 4.022544 4.744359 2.283246 19 O 5.679765 4.287499 3.529419 5.512265 1.410859 20 H 3.625737 2.501056 3.991067 4.562868 2.253327 21 H 4.227650 4.384928 4.882978 3.747236 3.381345 22 O 6.259675 5.727016 4.876436 5.308143 3.410712 23 O 5.557993 3.362756 3.284051 6.231052 1.220337 16 17 18 19 20 16 C 0.000000 17 C 1.410300 0.000000 18 C 2.331168 1.489854 0.000000 19 O 2.358384 2.359383 1.409593 0.000000 20 H 1.090775 2.240182 3.353924 3.349142 0.000000 21 H 2.247955 1.122847 2.294984 3.387798 2.702395 22 O 3.539730 2.504956 1.220767 2.236107 4.538932 23 O 2.504788 3.540816 3.408285 2.233824 2.935045 21 22 23 21 H 0.000000 22 O 2.973738 0.000000 23 O 4.565341 4.438832 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762394 0.547376 1.465062 2 6 0 1.214527 1.314399 0.396637 3 6 0 2.399433 0.849334 -0.359196 4 6 0 2.385301 -0.650239 -0.632906 5 6 0 1.394367 -1.394671 0.207578 6 6 0 0.880925 -0.845420 1.374282 7 1 0 2.514683 1.432421 -1.310029 8 1 0 0.992141 2.394964 0.352802 9 1 0 0.177893 1.002157 2.279616 10 1 0 2.161835 -0.873056 -1.712826 11 1 0 3.411701 -1.061698 -0.415139 12 1 0 1.336561 -2.482422 0.039548 13 1 0 0.429449 -1.486121 2.147812 14 1 0 3.295051 1.080186 0.286856 15 6 0 -1.485580 -1.117472 -0.235889 16 6 0 -0.310554 -0.719925 -1.057360 17 6 0 -0.252689 0.689130 -1.044634 18 6 0 -1.418315 1.164752 -0.247913 19 8 0 -2.119316 0.046671 0.247511 20 1 0 0.087655 -1.382131 -1.827232 21 1 0 0.222572 1.316835 -1.845196 22 8 0 -1.874526 2.259690 0.040627 23 8 0 -2.012209 -2.176950 0.063092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555907 0.8659962 0.6558987 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 469.1427532014 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.006987 0.002781 -0.011475 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492530418279E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.000558378 0.003317114 -0.001610702 2 6 -0.007862136 0.005906566 -0.000390125 3 6 0.004953101 -0.004352017 0.004469461 4 6 -0.004064525 -0.003697917 -0.001978764 5 6 -0.001451801 0.004482615 0.004583688 6 6 0.002665627 -0.003907233 0.001430181 7 1 0.000305951 -0.002027300 0.000348577 8 1 -0.000550602 -0.000601258 0.000193525 9 1 -0.000028278 -0.000201423 0.000266897 10 1 0.000794035 0.003661544 0.002783050 11 1 0.000109124 -0.000616746 -0.001712388 12 1 0.000799828 0.000537299 -0.000974500 13 1 0.000374549 -0.000206104 -0.000338115 14 1 0.002347544 0.000894470 0.000399712 15 6 0.001762953 0.001101117 -0.001483034 16 6 0.001034177 0.009740071 -0.003209217 17 6 0.015761617 -0.004673777 -0.003385511 18 6 0.001252054 -0.001081129 -0.000183351 19 8 0.000638405 0.000421408 -0.000053820 20 1 -0.000364317 -0.000676623 0.000401010 21 1 -0.018608288 -0.007858725 -0.001027554 22 8 -0.000000762 -0.000197368 0.000478736 23 8 -0.000426634 0.000035418 0.000992244 ------------------------------------------------------------------- Cartesian Forces: Max 0.018608288 RMS 0.004036007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018112184 RMS 0.002112195 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 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 --- -0.07555 0.00001 0.00208 0.00550 0.00897 Eigenvalues --- 0.01124 0.01300 0.01425 0.01522 0.01754 Eigenvalues --- 0.01850 0.02263 0.02349 0.02545 0.02951 Eigenvalues --- 0.03081 0.03253 0.03503 0.03933 0.04294 Eigenvalues --- 0.04578 0.04908 0.05097 0.05512 0.05689 Eigenvalues --- 0.05899 0.06577 0.08219 0.09183 0.09719 Eigenvalues --- 0.10649 0.11121 0.11400 0.12021 0.14750 Eigenvalues --- 0.15770 0.16494 0.18056 0.22562 0.22750 Eigenvalues --- 0.24055 0.25089 0.26639 0.28608 0.30281 Eigenvalues --- 0.31340 0.33055 0.34331 0.35472 0.36281 Eigenvalues --- 0.36530 0.36721 0.37838 0.44744 0.48559 Eigenvalues --- 0.54639 0.57246 0.64599 0.68137 0.73760 Eigenvalues --- 0.90047 1.17754 1.18842 Eigenvectors required to have negative eigenvalues: R6 D65 D66 D59 D43 1 0.44602 0.22977 0.21255 -0.20487 0.19449 D57 D45 D41 D1 D50 1 -0.19371 0.18895 0.18177 0.18033 -0.16914 RFO step: Lambda0=7.541259680D-04 Lambda=-3.43684298D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02828614 RMS(Int)= 0.00065893 Iteration 2 RMS(Cart)= 0.00067305 RMS(Int)= 0.00022709 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00022709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62820 -0.00124 0.00000 0.00692 0.00693 2.63514 R2 2.64708 0.00310 0.00000 -0.00192 -0.00181 2.64527 R3 2.08039 -0.00016 0.00000 -0.00073 -0.00073 2.07966 R4 2.79754 0.00620 0.00000 0.02315 0.02289 2.82043 R5 2.08641 -0.00066 0.00000 -0.00313 -0.00313 2.08328 R6 4.06223 0.00616 0.00000 -0.00510 -0.00553 4.05670 R7 2.88072 -0.00293 0.00000 0.00161 0.00134 2.88207 R8 2.11899 -0.00197 0.00000 -0.00656 -0.00647 2.11252 R9 2.13197 0.00006 0.00000 -0.00203 -0.00203 2.12994 R10 2.82989 -0.00390 0.00000 -0.01331 -0.01331 2.81657 R11 2.12610 -0.00129 0.00000 -0.00183 -0.00179 2.12431 R12 2.12980 -0.00154 0.00000 -0.00142 -0.00142 2.12838 R13 2.62291 -0.00258 0.00000 0.00293 0.00302 2.62593 R14 2.08280 -0.00059 0.00000 0.00033 0.00033 2.08313 R15 2.08100 -0.00018 0.00000 -0.00034 -0.00034 2.08066 R16 4.45332 0.00200 0.00000 -0.04033 -0.03986 4.41345 R17 4.04175 0.00087 0.00000 0.04836 0.04826 4.09001 R18 2.81153 -0.00088 0.00000 -0.00034 -0.00035 2.81118 R19 2.66614 -0.00130 0.00000 0.00088 0.00078 2.66692 R20 2.30610 -0.00002 0.00000 0.00057 0.00057 2.30667 R21 2.66508 -0.00900 0.00000 -0.01177 -0.01151 2.65357 R22 2.06127 0.00047 0.00000 0.00312 0.00313 2.06439 R23 2.81542 -0.00114 0.00000 -0.00673 -0.00666 2.80875 R24 2.12187 -0.01811 0.00000 -0.06524 -0.06514 2.05673 R25 2.66375 -0.00177 0.00000 -0.00021 -0.00027 2.66348 R26 2.30692 -0.00038 0.00000 0.00019 0.00019 2.30711 A1 2.06130 -0.00154 0.00000 0.00028 0.00002 2.06132 A2 2.10968 0.00089 0.00000 -0.00025 -0.00012 2.10956 A3 2.09859 0.00066 0.00000 0.00017 0.00031 2.09890 A4 2.07051 -0.00075 0.00000 -0.00391 -0.00387 2.06664 A5 2.09992 0.00021 0.00000 0.00321 0.00329 2.10321 A6 1.70395 0.00222 0.00000 -0.00406 -0.00385 1.70010 A7 2.03578 0.00064 0.00000 -0.00007 -0.00017 2.03560 A8 1.68365 -0.00199 0.00000 -0.00459 -0.00495 1.67869 A9 1.69167 -0.00057 0.00000 0.01049 0.01052 1.70219 A10 1.97499 0.00015 0.00000 -0.00256 -0.00285 1.97214 A11 1.93034 -0.00095 0.00000 -0.00105 -0.00127 1.92906 A12 1.85329 0.00074 0.00000 0.01635 0.01622 1.86951 A13 1.93931 0.00008 0.00000 -0.00986 -0.00975 1.92956 A14 1.88753 0.00000 0.00000 0.01263 0.01279 1.90032 A15 1.87296 0.00003 0.00000 -0.01463 -0.01446 1.85850 A16 1.97618 -0.00015 0.00000 0.00888 0.00825 1.98444 A17 1.94873 -0.00264 0.00000 -0.02904 -0.02911 1.91962 A18 1.89230 0.00113 0.00000 0.01067 0.01093 1.90323 A19 1.88477 0.00278 0.00000 0.01312 0.01351 1.89828 A20 1.88883 -0.00061 0.00000 -0.00051 -0.00047 1.88836 A21 1.86926 -0.00051 0.00000 -0.00315 -0.00323 1.86602 A22 2.11746 0.00221 0.00000 -0.00651 -0.00680 2.11066 A23 2.02612 -0.00166 0.00000 0.00280 0.00295 2.02907 A24 2.09357 -0.00022 0.00000 0.00065 0.00074 2.09432 A25 2.07059 0.00019 0.00000 -0.00012 -0.00031 2.07028 A26 2.09241 0.00003 0.00000 0.00258 0.00267 2.09509 A27 2.10816 -0.00030 0.00000 -0.00398 -0.00392 2.10424 A28 1.63794 -0.00128 0.00000 0.00955 0.00906 1.64700 A29 1.86618 0.00153 0.00000 -0.02665 -0.02667 1.83950 A30 1.90017 0.00015 0.00000 0.00084 0.00076 1.90093 A31 2.35757 -0.00038 0.00000 -0.00249 -0.00254 2.35503 A32 2.02481 0.00026 0.00000 0.00231 0.00226 2.02708 A33 1.86961 0.00074 0.00000 -0.00333 -0.00330 1.86631 A34 2.11274 -0.00080 0.00000 -0.00843 -0.00859 2.10416 A35 2.21174 0.00020 0.00000 0.00022 0.00000 2.21174 A36 1.90146 0.00106 0.00000 0.00481 0.00476 1.90622 A37 1.65349 0.00041 0.00000 0.02859 0.02858 1.68207 A38 1.59733 -0.00122 0.00000 -0.01773 -0.01786 1.57947 A39 1.86678 0.00073 0.00000 0.00748 0.00727 1.87405 A40 2.17666 -0.00003 0.00000 0.00647 0.00633 2.18299 A41 2.13407 -0.00079 0.00000 -0.02107 -0.02075 2.11333 A42 1.90055 0.00039 0.00000 -0.00254 -0.00245 1.89810 A43 2.35338 -0.00034 0.00000 0.00041 0.00037 2.35375 A44 2.02920 -0.00005 0.00000 0.00214 0.00210 2.03130 A45 1.88671 -0.00201 0.00000 -0.00190 -0.00199 1.88472 A46 1.74344 0.00065 0.00000 0.00399 0.00349 1.74693 A47 1.85166 0.00505 0.00000 0.01724 0.01638 1.86804 D1 -0.60024 0.00104 0.00000 -0.01178 -0.01157 -0.61181 D2 2.96638 0.00061 0.00000 -0.00970 -0.00953 2.95685 D3 1.17453 -0.00017 0.00000 -0.02048 -0.02052 1.15402 D4 2.71751 0.00089 0.00000 -0.01304 -0.01293 2.70458 D5 0.00095 0.00046 0.00000 -0.01096 -0.01090 -0.00995 D6 -1.79090 -0.00032 0.00000 -0.02175 -0.02188 -1.81278 D7 -0.04204 0.00018 0.00000 0.01450 0.01444 -0.02761 D8 -3.01898 0.00074 0.00000 0.02519 0.02507 -2.99391 D9 2.92455 0.00036 0.00000 0.01571 0.01575 2.94030 D10 -0.05238 0.00091 0.00000 0.02640 0.02638 -0.02600 D11 0.73980 0.00008 0.00000 -0.02722 -0.02711 0.71270 D12 2.92853 -0.00045 0.00000 -0.04311 -0.04316 2.88537 D13 -1.32812 -0.00048 0.00000 -0.05178 -0.05184 -1.37996 D14 -2.81139 0.00040 0.00000 -0.02838 -0.02818 -2.83957 D15 -0.62267 -0.00012 0.00000 -0.04427 -0.04423 -0.66690 D16 1.40388 -0.00016 0.00000 -0.05294 -0.05291 1.35096 D17 -1.04676 -0.00116 0.00000 -0.01889 -0.01888 -1.06563 D18 1.14196 -0.00169 0.00000 -0.03479 -0.03493 1.10704 D19 -3.11468 -0.00172 0.00000 -0.04345 -0.04361 3.12489 D20 -0.87553 0.00040 0.00000 -0.01997 -0.01987 -0.89539 D21 1.03995 0.00157 0.00000 0.00040 0.00069 1.04065 D22 -3.10416 0.00067 0.00000 -0.02045 -0.02014 -3.12430 D23 1.22086 -0.00035 0.00000 -0.02586 -0.02570 1.19516 D24 3.13634 0.00083 0.00000 -0.00549 -0.00514 3.13120 D25 -1.00777 -0.00007 0.00000 -0.02634 -0.02598 -1.03375 D26 -3.00409 -0.00019 0.00000 -0.02481 -0.02485 -3.02895 D27 -1.08861 0.00098 0.00000 -0.00445 -0.00429 -1.09291 D28 1.05046 0.00009 0.00000 -0.02530 -0.02513 1.02533 D29 -0.26626 -0.00053 0.00000 0.05578 0.05585 -0.21041 D30 1.86547 0.00101 0.00000 0.05763 0.05759 1.92306 D31 -2.36250 -0.00045 0.00000 0.04344 0.04341 -2.31909 D32 -2.45015 0.00055 0.00000 0.06699 0.06734 -2.38281 D33 -0.31841 0.00209 0.00000 0.06884 0.06908 -0.24933 D34 1.73680 0.00063 0.00000 0.05465 0.05490 1.79170 D35 1.78169 0.00047 0.00000 0.08272 0.08279 1.86447 D36 -2.36976 0.00202 0.00000 0.08458 0.08452 -2.28524 D37 -0.31455 0.00055 0.00000 0.07038 0.07034 -0.24420 D38 -0.76960 0.00014 0.00000 0.04039 0.03985 -0.72976 D39 1.43912 -0.00031 0.00000 0.02881 0.02793 1.46705 D40 -2.78388 -0.00026 0.00000 0.02974 0.02939 -2.75449 D41 -0.33347 0.00023 0.00000 -0.05812 -0.05822 -0.39169 D42 3.12974 -0.00081 0.00000 -0.04797 -0.04814 3.08161 D43 -2.50051 0.00167 0.00000 -0.03657 -0.03639 -2.53691 D44 0.96270 0.00063 0.00000 -0.02642 -0.02631 0.93639 D45 1.76474 0.00114 0.00000 -0.03944 -0.03944 1.72530 D46 -1.05523 0.00010 0.00000 -0.02929 -0.02935 -1.08458 D47 -1.73496 0.00044 0.00000 -0.00145 -0.00067 -1.73563 D48 0.44850 0.00045 0.00000 -0.00043 -0.00040 0.44809 D49 2.47921 0.00087 0.00000 0.00397 0.00421 2.48342 D50 0.51898 0.00054 0.00000 0.02433 0.02411 0.54310 D51 -2.78881 0.00002 0.00000 0.01419 0.01407 -2.77474 D52 -2.95644 0.00139 0.00000 0.01411 0.01398 -2.94246 D53 0.01895 0.00086 0.00000 0.00397 0.00394 0.02289 D54 -0.05168 -0.00154 0.00000 -0.06644 -0.06711 -0.11879 D55 0.60497 0.00141 0.00000 -0.02701 -0.02692 0.57805 D56 0.00757 0.00006 0.00000 0.01648 0.01652 0.02409 D57 -2.72071 -0.00034 0.00000 0.04133 0.04118 -2.67952 D58 3.10808 0.00083 0.00000 0.03818 0.03823 -3.13687 D59 0.37980 0.00043 0.00000 0.06302 0.06290 0.44270 D60 0.01895 0.00004 0.00000 -0.02248 -0.02249 -0.00354 D61 -3.09037 -0.00055 0.00000 -0.03940 -0.03949 -3.12986 D62 1.73864 0.00103 0.00000 0.03276 0.03289 1.77153 D63 -0.02941 -0.00013 0.00000 -0.00426 -0.00429 -0.03371 D64 -2.69836 0.00025 0.00000 0.01657 0.01638 -2.68197 D65 -1.84666 0.00117 0.00000 0.00335 0.00353 -1.84314 D66 2.66847 0.00001 0.00000 -0.03367 -0.03366 2.63481 D67 -0.00047 0.00038 0.00000 -0.01284 -0.01298 -0.01346 D68 -2.57342 0.00068 0.00000 0.00141 0.00144 -2.57198 D69 1.06756 0.00014 0.00000 0.03296 0.03280 1.10036 D70 -1.90328 -0.00124 0.00000 -0.02637 -0.02676 -1.93005 D71 1.25044 -0.00113 0.00000 -0.02797 -0.02834 1.22210 D72 0.04208 0.00019 0.00000 -0.00937 -0.00935 0.03273 D73 -3.08738 0.00030 0.00000 -0.01098 -0.01093 -3.09831 D74 2.72518 0.00006 0.00000 -0.02070 -0.02047 2.70471 D75 -0.40428 0.00017 0.00000 -0.02231 -0.02205 -0.42633 D76 0.51108 0.00167 0.00000 0.04238 0.04254 0.55362 D77 -1.48600 0.00129 0.00000 0.04778 0.04822 -1.43779 D78 2.19662 0.00130 0.00000 0.06289 0.06312 2.25973 D79 -0.03731 -0.00008 0.00000 0.01997 0.01992 -0.01739 D80 3.09469 -0.00017 0.00000 0.02124 0.02117 3.11585 Item Value Threshold Converged? Maximum Force 0.018112 0.000450 NO RMS Force 0.002112 0.000300 NO Maximum Displacement 0.134048 0.001800 NO RMS Displacement 0.028221 0.001200 NO Predicted change in Energy=-1.523719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603471 2.370725 0.650385 2 6 0 0.624020 3.031473 0.616009 3 6 0 1.679926 2.618988 1.586835 4 6 0 1.759440 1.107494 1.774109 5 6 0 0.605348 0.369522 1.186776 6 6 0 -0.609198 1.005857 0.961183 7 1 0 2.674151 3.029650 1.282592 8 1 0 0.698081 4.053774 0.210105 9 1 0 -1.518384 2.859629 0.282928 10 1 0 2.709378 0.713533 1.320128 11 1 0 1.801655 0.875293 2.875393 12 1 0 0.648552 -0.730369 1.246294 13 1 0 -1.537307 0.421864 0.861956 14 1 0 1.425872 3.096178 2.575840 15 6 0 0.170197 0.151198 -1.676394 16 6 0 1.332728 0.612541 -0.870991 17 6 0 1.447935 1.997065 -1.075007 18 6 0 0.390593 2.392765 -2.041764 19 8 0 -0.370924 1.253593 -2.371814 20 1 0 2.137797 -0.078675 -0.611212 21 1 0 2.370508 2.567675 -0.986535 22 8 0 0.068399 3.437081 -2.585927 23 8 0 -0.374533 -0.924516 -1.866315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394454 0.000000 3 C 2.480418 1.492509 0.000000 4 C 2.905487 2.516360 1.525125 0.000000 5 C 2.398702 2.722518 2.524849 1.490467 0.000000 6 C 1.399818 2.396474 2.869446 2.506317 1.389582 7 H 3.402451 2.155777 1.117896 2.184713 3.371262 8 H 2.172680 1.102426 2.217660 3.500451 3.812637 9 H 1.100509 2.174941 3.462264 4.004713 3.395264 10 H 3.764281 3.196459 2.182124 1.124138 2.136134 11 H 3.601611 3.337776 2.171560 1.126288 2.130348 12 H 3.396977 3.814356 3.521063 2.211425 1.102347 13 H 2.171376 3.397335 3.962750 3.488646 2.167768 14 H 2.889963 2.118511 1.127113 2.170000 3.168187 15 C 3.307380 3.709050 4.360956 3.917419 2.904267 16 C 3.025667 2.926545 3.191752 2.724632 2.196029 17 C 2.706449 2.146712 2.743357 3.000972 2.911101 18 C 2.869898 2.743391 3.857497 4.252828 3.816163 19 O 3.230441 3.616332 4.662745 4.663526 3.794503 20 H 3.886610 3.670233 3.509763 2.690708 2.404587 21 H 3.400418 2.415259 2.664914 3.182246 3.559627 22 O 3.473073 3.275000 4.547333 5.224606 4.891985 23 O 4.152687 4.775865 5.357375 4.683545 3.457755 6 7 8 9 10 6 C 0.000000 7 H 3.870326 0.000000 8 H 3.400425 2.470610 0.000000 9 H 2.173274 4.313419 2.518730 0.000000 10 H 3.350708 2.316689 4.053971 4.853400 0.000000 11 H 3.081145 2.817715 4.292363 4.656299 1.808031 12 H 2.162800 4.271078 4.895321 4.302531 2.517401 13 H 1.101036 4.971304 4.314237 2.505660 4.281276 14 H 3.334376 1.798643 2.653935 3.739257 2.983487 15 C 2.880054 4.828134 4.366651 3.745110 3.967721 16 C 2.698636 3.504248 3.662462 3.809170 2.589666 17 C 3.059470 2.850984 2.538473 3.374471 2.995892 18 C 3.455544 4.083087 2.815033 3.044068 4.415756 19 O 3.350674 5.077553 3.956020 3.308122 4.838426 20 H 3.345836 3.679110 4.452469 4.775016 2.164341 21 H 3.887354 2.335499 2.537213 4.101250 2.978821 22 O 4.353387 4.682027 2.931655 3.328913 5.445159 23 O 3.431640 5.903010 5.499581 4.499711 4.727276 11 12 13 14 15 11 H 0.000000 12 H 2.561593 0.000000 13 H 3.925327 2.500667 0.000000 14 H 2.272284 4.124848 4.343936 0.000000 15 C 4.889247 3.089999 3.071165 5.322699 0.000000 16 C 3.784749 2.598923 3.358060 4.249443 1.487613 17 C 4.121790 3.669652 3.891627 3.812770 2.324114 18 C 5.335939 4.542228 4.004103 4.784230 2.281818 19 O 5.691783 4.250429 3.536877 5.576995 1.411274 20 H 3.630353 2.468377 3.990884 4.554539 2.249202 21 H 4.254672 4.339095 4.826224 3.723193 3.340155 22 O 6.276380 5.691233 4.853630 5.348157 3.410959 23 O 5.518959 3.282185 3.257030 6.256211 1.220640 16 17 18 19 20 16 C 0.000000 17 C 1.404208 0.000000 18 C 2.329704 1.486327 0.000000 19 O 2.359205 2.354295 1.409452 0.000000 20 H 1.092429 2.236004 3.347718 3.341907 0.000000 21 H 2.216502 1.088376 2.250370 3.340847 2.682944 22 O 3.538016 2.501928 1.220868 2.237514 4.532378 23 O 2.503589 3.533156 3.408893 2.236001 2.933008 21 22 23 21 H 0.000000 22 O 2.934898 0.000000 23 O 4.528207 4.442697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788291 0.568856 1.469563 2 6 0 1.230651 1.327185 0.386162 3 6 0 2.408339 0.838045 -0.389322 4 6 0 2.388082 -0.670077 -0.615520 5 6 0 1.372595 -1.385781 0.207915 6 6 0 0.879315 -0.825111 1.379778 7 1 0 2.488607 1.380056 -1.363731 8 1 0 1.021226 2.408429 0.337198 9 1 0 0.232417 1.036166 2.296452 10 1 0 2.196396 -0.893328 -1.700463 11 1 0 3.402462 -1.092485 -0.368278 12 1 0 1.281179 -2.470634 0.034987 13 1 0 0.414801 -1.458626 2.151248 14 1 0 3.329529 1.105762 0.202388 15 6 0 -1.484969 -1.120835 -0.238067 16 6 0 -0.302290 -0.714786 -1.043912 17 6 0 -0.256332 0.688533 -1.024291 18 6 0 -1.433089 1.160369 -0.248545 19 8 0 -2.144379 0.038622 0.222947 20 1 0 0.088964 -1.370306 -1.825331 21 1 0 0.194412 1.310398 -1.795444 22 8 0 -1.891346 2.254319 0.040927 23 8 0 -1.988469 -2.187169 0.077178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574665 0.8633298 0.6534965 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 469.0432795624 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003186 -0.000887 -0.000529 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) = -0.505954579826E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002009723 0.001456885 -0.000636578 2 6 -0.002364375 -0.000286770 0.004923266 3 6 -0.002467189 -0.002302277 -0.000139665 4 6 0.000803181 0.000422709 -0.000720193 5 6 -0.001891540 0.001432799 0.000810095 6 6 0.000086454 -0.000449724 0.000031674 7 1 0.001987532 -0.000469239 -0.001172572 8 1 -0.000404369 -0.000252660 0.000159513 9 1 -0.000001482 -0.000046189 0.000059015 10 1 0.000868143 0.000958046 0.002089357 11 1 -0.000143371 0.000156242 -0.000991523 12 1 0.000229310 0.000287117 0.000055499 13 1 -0.000042588 0.000066031 0.000097034 14 1 0.000240079 0.000035555 -0.000285290 15 6 -0.000867923 -0.000314102 -0.001706522 16 6 -0.000337394 -0.001192872 -0.000021026 17 6 0.002435820 -0.001480202 -0.002553758 18 6 -0.001991964 -0.000750289 -0.001937678 19 8 -0.000230991 -0.000442760 0.000214496 20 1 -0.000255609 -0.000104773 0.000202661 21 1 0.002275867 0.003205620 0.001110361 22 8 -0.000078253 -0.000600115 0.000303954 23 8 0.000140938 0.000670970 0.000107880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923266 RMS 0.001291905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004205403 RMS 0.000713328 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 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07100 -0.00523 0.00293 0.00737 0.00998 Eigenvalues --- 0.01127 0.01283 0.01414 0.01514 0.01763 Eigenvalues --- 0.01800 0.02263 0.02318 0.02513 0.02965 Eigenvalues --- 0.03089 0.03257 0.03472 0.03897 0.04299 Eigenvalues --- 0.04625 0.04917 0.05143 0.05552 0.05722 Eigenvalues --- 0.05911 0.06668 0.08249 0.09177 0.09709 Eigenvalues --- 0.10655 0.11102 0.11433 0.12052 0.14819 Eigenvalues --- 0.15900 0.16512 0.18140 0.22567 0.22766 Eigenvalues --- 0.24077 0.25304 0.26663 0.28704 0.30276 Eigenvalues --- 0.31449 0.33037 0.34339 0.35461 0.36288 Eigenvalues --- 0.36548 0.36730 0.37851 0.44733 0.48562 Eigenvalues --- 0.54635 0.57300 0.64684 0.68005 0.73766 Eigenvalues --- 0.89903 1.17754 1.18847 Eigenvectors required to have negative eigenvalues: R6 D65 D66 D43 D59 1 0.42306 0.24423 0.21831 0.19926 -0.19778 D45 D57 D41 D1 D50 1 0.19158 -0.19029 0.17956 0.17750 -0.17566 RFO step: Lambda0=1.057824096D-04 Lambda=-6.06611076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06618677 RMS(Int)= 0.00337970 Iteration 2 RMS(Cart)= 0.00398207 RMS(Int)= 0.00102896 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.00102891 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00222 0.00000 -0.00917 -0.00916 2.62598 R2 2.64527 -0.00050 0.00000 -0.01522 -0.01431 2.63096 R3 2.07966 -0.00004 0.00000 0.00051 0.00051 2.08017 R4 2.82043 -0.00059 0.00000 -0.02076 -0.02177 2.79866 R5 2.08328 -0.00032 0.00000 -0.00036 -0.00036 2.08293 R6 4.05670 0.00421 0.00000 0.06203 0.06215 4.11885 R7 2.88207 -0.00169 0.00000 -0.00097 -0.00091 2.88116 R8 2.11252 0.00199 0.00000 0.02350 0.02407 2.13659 R9 2.12994 -0.00029 0.00000 -0.00147 -0.00147 2.12847 R10 2.81657 0.00014 0.00000 0.01730 0.01737 2.83394 R11 2.12431 -0.00012 0.00000 -0.00832 -0.00751 2.11680 R12 2.12838 -0.00101 0.00000 -0.00325 -0.00325 2.12513 R13 2.62593 -0.00095 0.00000 0.01195 0.01279 2.63872 R14 2.08313 -0.00027 0.00000 -0.00059 -0.00059 2.08254 R15 2.08066 -0.00001 0.00000 -0.00035 -0.00035 2.08031 R16 4.41345 -0.00081 0.00000 -0.14461 -0.14451 4.26894 R17 4.09001 0.00127 0.00000 0.07262 0.07276 4.16277 R18 2.81118 0.00134 0.00000 0.01363 0.01366 2.82484 R19 2.66692 -0.00066 0.00000 -0.01246 -0.01240 2.65452 R20 2.30667 -0.00067 0.00000 -0.00122 -0.00122 2.30545 R21 2.65357 0.00105 0.00000 0.02247 0.02151 2.67508 R22 2.06439 0.00008 0.00000 0.00484 0.00387 2.06826 R23 2.80875 0.00247 0.00000 0.01994 0.01989 2.82864 R24 2.05673 0.00326 0.00000 0.04646 0.04545 2.10218 R25 2.66348 0.00000 0.00000 0.00089 0.00089 2.66437 R26 2.30711 -0.00063 0.00000 -0.00119 -0.00119 2.30592 A1 2.06132 0.00032 0.00000 0.00089 -0.00026 2.06106 A2 2.10956 -0.00011 0.00000 -0.00300 -0.00245 2.10711 A3 2.09890 -0.00017 0.00000 0.00457 0.00507 2.10397 A4 2.06664 0.00026 0.00000 0.02761 0.02742 2.09406 A5 2.10321 -0.00063 0.00000 -0.01389 -0.01373 2.08948 A6 1.70010 0.00094 0.00000 -0.01234 -0.01135 1.68875 A7 2.03560 0.00031 0.00000 0.00155 0.00091 2.03652 A8 1.67869 -0.00044 0.00000 -0.01933 -0.02095 1.65775 A9 1.70219 -0.00036 0.00000 -0.00483 -0.00429 1.69790 A10 1.97214 0.00032 0.00000 0.01842 0.01647 1.98861 A11 1.92906 0.00016 0.00000 0.00558 0.00385 1.93292 A12 1.86951 -0.00017 0.00000 -0.01126 -0.00962 1.85989 A13 1.92956 -0.00005 0.00000 -0.01778 -0.01463 1.91493 A14 1.90032 -0.00020 0.00000 -0.00774 -0.00825 1.89207 A15 1.85850 -0.00008 0.00000 0.01253 0.01204 1.87053 A16 1.98444 -0.00068 0.00000 -0.01366 -0.01640 1.96803 A17 1.91962 -0.00006 0.00000 0.01119 0.01354 1.93316 A18 1.90323 0.00012 0.00000 -0.00478 -0.00532 1.89791 A19 1.89828 0.00117 0.00000 0.02973 0.02982 1.92810 A20 1.88836 -0.00016 0.00000 -0.01346 -0.01247 1.87589 A21 1.86602 -0.00038 0.00000 -0.00937 -0.00990 1.85613 A22 2.11066 0.00060 0.00000 -0.00476 -0.00590 2.10476 A23 2.02907 -0.00053 0.00000 -0.01088 -0.01095 2.01812 A24 2.09432 -0.00003 0.00000 -0.00091 -0.00105 2.09327 A25 2.07028 -0.00063 0.00000 -0.00566 -0.00594 2.06434 A26 2.09509 0.00027 0.00000 0.00779 0.00796 2.10305 A27 2.10424 0.00037 0.00000 -0.00109 -0.00101 2.10323 A28 1.64700 0.00089 0.00000 0.05988 0.05738 1.70437 A29 1.83950 0.00055 0.00000 -0.08246 -0.08231 1.75719 A30 1.90093 0.00039 0.00000 -0.00049 -0.00074 1.90020 A31 2.35503 -0.00003 0.00000 -0.00340 -0.00339 2.35164 A32 2.02708 -0.00035 0.00000 0.00426 0.00426 2.03134 A33 1.86631 0.00015 0.00000 0.00993 0.00991 1.87622 A34 2.10416 0.00035 0.00000 -0.01637 -0.01524 2.08891 A35 2.21174 -0.00046 0.00000 -0.00726 -0.00877 2.20297 A36 1.90622 -0.00040 0.00000 -0.03889 -0.03785 1.86837 A37 1.68207 0.00104 0.00000 0.05590 0.05678 1.73885 A38 1.57947 -0.00055 0.00000 -0.04346 -0.04389 1.53558 A39 1.87405 -0.00110 0.00000 -0.02391 -0.02382 1.85024 A40 2.18299 0.00051 0.00000 0.04071 0.03847 2.22145 A41 2.11333 0.00065 0.00000 -0.00009 0.00161 2.11493 A42 1.89810 0.00047 0.00000 0.01419 0.01388 1.91198 A43 2.35375 -0.00001 0.00000 -0.00463 -0.00448 2.34927 A44 2.03130 -0.00046 0.00000 -0.00954 -0.00939 2.02191 A45 1.88472 0.00010 0.00000 0.00162 0.00132 1.88604 A46 1.74693 0.00026 0.00000 0.06366 0.06099 1.80792 A47 1.86804 -0.00001 0.00000 -0.00751 -0.01291 1.85513 D1 -0.61181 0.00028 0.00000 0.02411 0.02491 -0.58690 D2 2.95685 0.00036 0.00000 -0.01626 -0.01569 2.94115 D3 1.15402 0.00036 0.00000 0.00114 0.00002 1.15404 D4 2.70458 0.00000 0.00000 0.00777 0.00842 2.71300 D5 -0.00995 0.00008 0.00000 -0.03260 -0.03218 -0.04213 D6 -1.81278 0.00009 0.00000 -0.01520 -0.01647 -1.82924 D7 -0.02761 -0.00009 0.00000 0.00543 0.00504 -0.02257 D8 -2.99391 -0.00021 0.00000 -0.00114 -0.00147 -2.99537 D9 2.94030 0.00019 0.00000 0.02088 0.02071 2.96101 D10 -0.02600 0.00008 0.00000 0.01432 0.01421 -0.01179 D11 0.71270 0.00009 0.00000 -0.09341 -0.09450 0.61819 D12 2.88537 0.00038 0.00000 -0.09879 -0.09846 2.78690 D13 -1.37996 0.00026 0.00000 -0.08734 -0.08760 -1.46756 D14 -2.83957 -0.00022 0.00000 -0.05869 -0.05892 -2.89849 D15 -0.66690 0.00007 0.00000 -0.06407 -0.06288 -0.72978 D16 1.35096 -0.00004 0.00000 -0.05261 -0.05202 1.29894 D17 -1.06563 -0.00080 0.00000 -0.07419 -0.07474 -1.14037 D18 1.10704 -0.00051 0.00000 -0.07957 -0.07870 1.02834 D19 3.12489 -0.00062 0.00000 -0.06812 -0.06784 3.05706 D20 -0.89539 -0.00022 0.00000 -0.07099 -0.06946 -0.96486 D21 1.04065 -0.00108 0.00000 -0.08361 -0.08284 0.95781 D22 -3.12430 -0.00042 0.00000 -0.08524 -0.08411 3.07478 D23 1.19516 0.00014 0.00000 -0.04916 -0.04770 1.14746 D24 3.13120 -0.00073 0.00000 -0.06178 -0.06108 3.07012 D25 -1.03375 -0.00006 0.00000 -0.06341 -0.06234 -1.09609 D26 -3.02895 0.00030 0.00000 -0.05251 -0.05170 -3.08064 D27 -1.09291 -0.00056 0.00000 -0.06513 -0.06507 -1.15798 D28 1.02533 0.00010 0.00000 -0.06676 -0.06634 0.95899 D29 -0.21041 -0.00029 0.00000 0.12932 0.12866 -0.08175 D30 1.92306 0.00071 0.00000 0.16671 0.16603 2.08909 D31 -2.31909 0.00028 0.00000 0.15901 0.15865 -2.16044 D32 -2.38281 -0.00069 0.00000 0.12195 0.12272 -2.26009 D33 -0.24933 0.00030 0.00000 0.15934 0.16008 -0.08925 D34 1.79170 -0.00013 0.00000 0.15164 0.15271 1.94441 D35 1.86447 -0.00044 0.00000 0.12149 0.12123 1.98570 D36 -2.28524 0.00056 0.00000 0.15889 0.15859 -2.12664 D37 -0.24420 0.00013 0.00000 0.15118 0.15122 -0.09299 D38 -0.72976 -0.00011 0.00000 0.07785 0.08054 -0.64922 D39 1.46705 0.00038 0.00000 0.09277 0.09391 1.56096 D40 -2.75449 0.00006 0.00000 0.08131 0.08315 -2.67134 D41 -0.39169 0.00033 0.00000 -0.10423 -0.10300 -0.49469 D42 3.08161 0.00020 0.00000 -0.05000 -0.04931 3.03230 D43 -2.53691 0.00001 0.00000 -0.13136 -0.13140 -2.66830 D44 0.93639 -0.00012 0.00000 -0.07713 -0.07770 0.85869 D45 1.72530 -0.00007 0.00000 -0.12881 -0.12856 1.59674 D46 -1.08458 -0.00021 0.00000 -0.07458 -0.07487 -1.15945 D47 -1.73563 -0.00007 0.00000 0.06639 0.06568 -1.66995 D48 0.44809 -0.00016 0.00000 0.07704 0.07537 0.52346 D49 2.48342 0.00005 0.00000 0.07144 0.07051 2.55393 D50 0.54310 -0.00012 0.00000 0.03362 0.03335 0.57645 D51 -2.77474 -0.00001 0.00000 0.04113 0.04079 -2.73395 D52 -2.94246 -0.00007 0.00000 -0.02451 -0.02454 -2.96699 D53 0.02289 0.00004 0.00000 -0.01700 -0.01710 0.00579 D54 -0.11879 -0.00079 0.00000 -0.16176 -0.16302 -0.28181 D55 0.57805 -0.00008 0.00000 -0.13167 -0.13103 0.44702 D56 0.02409 -0.00021 0.00000 -0.01333 -0.01378 0.01032 D57 -2.67952 -0.00014 0.00000 0.01544 0.01528 -2.66425 D58 -3.13687 0.00004 0.00000 0.01194 0.01178 -3.12509 D59 0.44270 0.00010 0.00000 0.04070 0.04083 0.48353 D60 -0.00354 0.00014 0.00000 -0.01103 -0.01072 -0.01426 D61 -3.12986 -0.00006 0.00000 -0.03087 -0.03090 3.12243 D62 1.77153 0.00077 0.00000 0.06877 0.07035 1.84189 D63 -0.03371 0.00023 0.00000 0.03149 0.03139 -0.00232 D64 -2.68197 -0.00001 0.00000 0.00101 -0.00025 -2.68222 D65 -1.84314 0.00098 0.00000 0.03516 0.03725 -1.80589 D66 2.63481 0.00044 0.00000 -0.00212 -0.00172 2.63309 D67 -0.01346 0.00020 0.00000 -0.03260 -0.03336 -0.04681 D68 -2.57198 -0.00027 0.00000 0.06359 0.06480 -2.50718 D69 1.10036 -0.00042 0.00000 0.09468 0.09532 1.19568 D70 -1.93005 0.00017 0.00000 -0.01291 -0.01333 -1.94337 D71 1.22210 0.00007 0.00000 -0.01542 -0.01556 1.20654 D72 0.03273 -0.00014 0.00000 -0.03928 -0.03910 -0.00638 D73 -3.09831 -0.00024 0.00000 -0.04179 -0.04133 -3.13965 D74 2.70471 0.00007 0.00000 0.00402 0.00336 2.70806 D75 -0.42633 -0.00003 0.00000 0.00151 0.00113 -0.42521 D76 0.55362 0.00010 0.00000 0.08749 0.08667 0.64029 D77 -1.43779 0.00087 0.00000 0.15707 0.15835 -1.27944 D78 2.25973 0.00104 0.00000 0.12647 0.12655 2.38629 D79 -0.01739 -0.00001 0.00000 0.03017 0.03030 0.01291 D80 3.11585 0.00007 0.00000 0.03216 0.03207 -3.13526 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.244008 0.001800 NO RMS Displacement 0.066045 0.001200 NO Predicted change in Energy=-3.276461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597909 2.404128 0.679170 2 6 0 0.634984 3.045112 0.668019 3 6 0 1.715004 2.587888 1.572359 4 6 0 1.741050 1.079324 1.791659 5 6 0 0.592546 0.377065 1.130789 6 6 0 -0.622727 1.035057 0.930906 7 1 0 2.723892 2.936667 1.199757 8 1 0 0.710826 4.077233 0.288676 9 1 0 -1.507760 2.929065 0.350049 10 1 0 2.715183 0.645053 1.449252 11 1 0 1.673112 0.873375 2.895118 12 1 0 0.622282 -0.723958 1.167382 13 1 0 -1.555705 0.462451 0.814500 14 1 0 1.535898 3.088598 2.565258 15 6 0 0.216792 0.117642 -1.675395 16 6 0 1.347607 0.650473 -0.855696 17 6 0 1.429159 2.042944 -1.097090 18 6 0 0.339954 2.356986 -2.074624 19 8 0 -0.355034 1.174851 -2.402398 20 1 0 2.178258 -0.008653 -0.584684 21 1 0 2.329839 2.690124 -1.010932 22 8 0 -0.048997 3.373255 -2.626799 23 8 0 -0.287493 -0.982341 -1.830702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389608 0.000000 3 C 2.486186 1.480989 0.000000 4 C 2.909204 2.519974 1.524643 0.000000 5 C 2.393768 2.708215 2.518459 1.499658 0.000000 6 C 1.392244 2.385638 2.878842 2.516007 1.396350 7 H 3.404258 2.158249 1.130634 2.183129 3.331509 8 H 2.159758 1.102237 2.207796 3.508244 3.796628 9 H 1.100776 2.169314 3.463618 4.006812 3.396107 10 H 3.829353 3.270754 2.188634 1.120164 2.163058 11 H 3.522949 3.279348 2.165872 1.124568 2.127628 12 H 3.392954 3.802027 3.510894 2.212055 1.102032 13 H 2.169285 3.389796 3.973584 3.493417 2.173088 14 H 2.928985 2.100726 1.126337 2.162805 3.209364 15 C 3.381677 3.773136 4.346799 3.907512 2.843090 16 C 3.035812 2.926402 3.127940 2.710571 2.142660 17 C 2.719294 2.179601 2.739458 3.061161 2.904912 18 C 2.909501 2.843000 3.904429 4.306232 3.776052 19 O 3.326586 3.729004 4.698982 4.689649 3.744033 20 H 3.889209 3.643685 3.407267 2.649878 2.367723 21 H 3.392631 2.411933 2.657417 3.285706 3.599360 22 O 3.488544 3.381025 4.621842 5.290477 4.848525 23 O 4.226581 4.828555 5.323284 4.635401 3.375335 6 7 8 9 10 6 C 0.000000 7 H 3.858531 0.000000 8 H 3.383143 2.486643 0.000000 9 H 2.169780 4.316125 2.498836 0.000000 10 H 3.400356 2.305172 4.140560 4.925261 0.000000 11 H 3.025747 2.869767 4.240783 4.563024 1.796822 12 H 2.167971 4.221136 4.881741 4.306934 2.516720 13 H 1.100853 4.958338 4.298872 2.510418 4.321659 14 H 3.398205 1.816317 2.615524 3.767818 2.933785 15 C 2.887775 4.743306 4.447472 3.870478 4.035286 16 C 2.687390 3.368342 3.668482 3.846936 2.680126 17 C 3.055951 2.783986 2.564114 3.391889 3.176761 18 C 3.421617 4.091547 2.946520 3.101671 4.581498 19 O 3.346956 5.055621 4.098995 3.461503 4.954001 20 H 3.351397 3.486669 4.428384 4.805272 2.202843 21 H 3.902258 2.259027 2.496849 4.078790 3.222314 22 O 4.295765 4.745740 3.094012 3.344685 5.630094 23 O 3.436386 5.797477 5.575634 4.641532 4.735248 11 12 13 14 15 11 H 0.000000 12 H 2.576973 0.000000 13 H 3.863042 2.505138 0.000000 14 H 2.243847 4.162251 4.418123 0.000000 15 C 4.856088 2.992339 3.075746 5.343197 0.000000 16 C 3.771504 2.551079 3.354717 4.205095 1.494844 17 C 4.167148 3.665328 3.880921 3.810193 2.347564 18 C 5.355068 4.481354 3.940790 4.847065 2.277986 19 O 5.680488 4.159802 3.506787 5.649394 1.404711 20 H 3.625213 2.449992 4.015238 4.464048 2.247876 21 H 4.357647 4.395083 4.836546 3.684868 3.394722 22 O 6.301319 5.624373 4.752419 5.436025 3.402180 23 O 5.442520 3.143717 3.269997 6.262728 1.219994 16 17 18 19 20 16 C 0.000000 17 C 1.415590 0.000000 18 C 2.326658 1.496852 0.000000 19 O 2.359290 2.375029 1.409925 0.000000 20 H 1.094476 2.243381 3.345973 3.335017 0.000000 21 H 2.269152 1.112425 2.280803 3.382421 2.736432 22 O 3.535653 2.508920 1.220238 2.230918 4.535218 23 O 2.508041 3.554916 3.406508 2.232684 2.929259 21 22 23 21 H 0.000000 22 O 2.955766 0.000000 23 O 4.583606 4.434170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838299 0.653096 1.454696 2 6 0 1.307957 1.342349 0.343227 3 6 0 2.416502 0.780334 -0.462126 4 6 0 2.392351 -0.740159 -0.571933 5 6 0 1.308341 -1.364435 0.255215 6 6 0 0.850953 -0.738570 1.416629 7 1 0 2.432016 1.237267 -1.496199 8 1 0 1.138093 2.428368 0.261764 9 1 0 0.332539 1.185794 2.274542 10 1 0 2.302005 -1.059627 -1.641768 11 1 0 3.374478 -1.144749 -0.202626 12 1 0 1.178154 -2.451389 0.128496 13 1 0 0.364580 -1.323646 2.212244 14 1 0 3.372163 1.084788 0.050372 15 6 0 -1.481443 -1.130556 -0.240333 16 6 0 -0.280547 -0.702218 -1.020675 17 6 0 -0.262365 0.713216 -1.031161 18 6 0 -1.465004 1.147336 -0.252853 19 8 0 -2.172706 0.012637 0.193807 20 1 0 0.125167 -1.359965 -1.795685 21 1 0 0.197457 1.375511 -1.797593 22 8 0 -1.942443 2.227290 0.054933 23 8 0 -1.955716 -2.206765 0.084051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593561 0.8547613 0.6495589 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 468.3523815440 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011936 -0.000424 0.000479 Ang= 1.37 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) = -0.503794419236E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.003660388 0.002553863 -0.000209677 2 6 0.000335266 0.003849042 -0.007268889 3 6 0.009120671 -0.001902628 0.003134893 4 6 -0.008576755 -0.000140306 -0.001926083 5 6 0.003484021 0.002340745 0.001483943 6 6 0.002155888 -0.006136175 0.002139239 7 1 -0.005070757 -0.001165256 0.001773337 8 1 0.000297497 0.000670861 0.000406856 9 1 -0.000137776 -0.000141489 -0.000159912 10 1 0.000230299 0.000165621 -0.001013188 11 1 -0.000054143 -0.000519459 0.000698403 12 1 -0.000397007 -0.000218510 -0.000211029 13 1 0.000125440 -0.000100820 0.000014705 14 1 0.001871360 0.000993307 0.000513220 15 6 0.003883399 0.003468309 0.003573887 16 6 0.002271721 0.004141400 -0.001152517 17 6 -0.000957017 -0.002016846 -0.001581832 18 6 0.005297616 0.000621087 0.002926890 19 8 0.000213844 0.002185037 0.000570629 20 1 0.000283322 0.000926177 -0.001058098 21 1 -0.011283203 -0.009236267 -0.002024340 22 8 0.000207029 0.000926308 -0.000177216 23 8 0.000359674 -0.001264001 -0.000453221 ------------------------------------------------------------------- Cartesian Forces: Max 0.011283203 RMS 0.003187476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013390031 RMS 0.001907935 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 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 --- -0.07094 -0.00091 0.00281 0.00735 0.01054 Eigenvalues --- 0.01170 0.01317 0.01437 0.01522 0.01778 Eigenvalues --- 0.01804 0.02253 0.02328 0.02520 0.02984 Eigenvalues --- 0.03102 0.03258 0.03483 0.03896 0.04308 Eigenvalues --- 0.04638 0.04894 0.05162 0.05619 0.05786 Eigenvalues --- 0.05922 0.06734 0.08335 0.09199 0.09693 Eigenvalues --- 0.10661 0.11117 0.11465 0.12081 0.14896 Eigenvalues --- 0.15992 0.16540 0.18217 0.22542 0.22763 Eigenvalues --- 0.24098 0.25618 0.26698 0.28937 0.30237 Eigenvalues --- 0.31522 0.32872 0.34244 0.35385 0.36300 Eigenvalues --- 0.36587 0.36732 0.37897 0.44714 0.48561 Eigenvalues --- 0.54233 0.57218 0.64786 0.67194 0.73743 Eigenvalues --- 0.88783 1.17754 1.18848 Eigenvectors required to have negative eigenvalues: R6 D65 D66 D43 D59 1 0.42727 0.24343 0.21824 0.19736 -0.19642 D57 D45 D1 D41 D50 1 -0.18942 0.18927 0.17989 0.17711 -0.17469 RFO step: Lambda0=2.211840096D-05 Lambda=-3.57348760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08531627 RMS(Int)= 0.00699276 Iteration 2 RMS(Cart)= 0.00720545 RMS(Int)= 0.00195604 Iteration 3 RMS(Cart)= 0.00006846 RMS(Int)= 0.00195501 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00195501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62598 0.00385 0.00000 0.01325 0.01387 2.63985 R2 2.63096 0.00537 0.00000 0.02466 0.02491 2.65587 R3 2.08017 0.00009 0.00000 -0.00078 -0.00078 2.07938 R4 2.79866 0.00429 0.00000 0.02539 0.02508 2.82374 R5 2.08293 0.00051 0.00000 0.00244 0.00244 2.08537 R6 4.11885 -0.00168 0.00000 -0.02650 -0.02671 4.09214 R7 2.88116 -0.00171 0.00000 -0.00691 -0.00621 2.87495 R8 2.13659 -0.00577 0.00000 -0.02068 -0.02063 2.11596 R9 2.12847 0.00060 0.00000 -0.00109 -0.00109 2.12738 R10 2.83394 -0.00457 0.00000 -0.04159 -0.04198 2.79196 R11 2.11680 0.00095 0.00000 0.00827 0.00875 2.12556 R12 2.12513 0.00078 0.00000 0.00220 0.00220 2.12732 R13 2.63872 -0.00178 0.00000 -0.00627 -0.00665 2.63207 R14 2.08254 0.00020 0.00000 0.00141 0.00141 2.08395 R15 2.08031 -0.00006 0.00000 -0.00111 -0.00111 2.07920 R16 4.26894 0.00198 0.00000 -0.14569 -0.14626 4.12268 R17 4.16277 -0.00090 0.00000 0.13596 0.13721 4.29998 R18 2.82484 -0.00489 0.00000 -0.02058 -0.02089 2.80396 R19 2.65452 0.00075 0.00000 0.01356 0.01383 2.66835 R20 2.30545 0.00105 0.00000 0.00217 0.00217 2.30763 R21 2.67508 -0.00654 0.00000 -0.02156 -0.02302 2.65206 R22 2.06826 -0.00091 0.00000 -0.00811 -0.00827 2.05999 R23 2.82864 -0.00651 0.00000 -0.02465 -0.02462 2.80402 R24 2.10218 -0.01339 0.00000 -0.05988 -0.06070 2.04148 R25 2.66437 -0.00240 0.00000 -0.00647 -0.00598 2.65840 R26 2.30592 0.00079 0.00000 0.00087 0.00087 2.30679 A1 2.06106 -0.00178 0.00000 0.00355 0.00285 2.06391 A2 2.10711 0.00100 0.00000 0.00502 0.00551 2.11261 A3 2.10397 0.00075 0.00000 -0.00956 -0.00920 2.09477 A4 2.09406 -0.00129 0.00000 0.00330 0.00257 2.09663 A5 2.08948 0.00115 0.00000 0.00191 0.00171 2.09119 A6 1.68875 0.00082 0.00000 -0.00973 -0.00697 1.68179 A7 2.03652 0.00009 0.00000 -0.00562 -0.00456 2.03196 A8 1.65775 -0.00052 0.00000 -0.00641 -0.01130 1.64645 A9 1.69790 -0.00024 0.00000 0.01751 0.01916 1.71706 A10 1.98861 -0.00082 0.00000 -0.00807 -0.01376 1.97485 A11 1.93292 -0.00086 0.00000 -0.03286 -0.03275 1.90017 A12 1.85989 0.00084 0.00000 0.03170 0.03332 1.89321 A13 1.91493 0.00062 0.00000 0.01371 0.01613 1.93106 A14 1.89207 0.00047 0.00000 0.02271 0.02500 1.91707 A15 1.87053 -0.00018 0.00000 -0.02693 -0.02814 1.84240 A16 1.96803 0.00259 0.00000 0.02926 0.02419 1.99222 A17 1.93316 -0.00287 0.00000 -0.03204 -0.02912 1.90404 A18 1.89791 0.00051 0.00000 0.02343 0.02425 1.92215 A19 1.92810 0.00014 0.00000 -0.01745 -0.01847 1.90964 A20 1.87589 -0.00094 0.00000 0.00892 0.00983 1.88572 A21 1.85613 0.00053 0.00000 -0.01236 -0.01189 1.84424 A22 2.10476 0.00053 0.00000 -0.02570 -0.02696 2.07780 A23 2.01812 0.00002 0.00000 0.01740 0.01842 2.03653 A24 2.09327 -0.00059 0.00000 0.00112 0.00154 2.09481 A25 2.06434 0.00026 0.00000 -0.00580 -0.00759 2.05674 A26 2.10305 -0.00007 0.00000 -0.00346 -0.00231 2.10075 A27 2.10323 -0.00023 0.00000 0.00941 0.01009 2.11332 A28 1.70437 -0.00074 0.00000 0.09637 0.09420 1.79857 A29 1.75719 0.00111 0.00000 -0.02007 -0.02762 1.72958 A30 1.90020 0.00036 0.00000 0.01180 0.01075 1.91095 A31 2.35164 -0.00069 0.00000 -0.00385 -0.00340 2.34824 A32 2.03134 0.00033 0.00000 -0.00786 -0.00741 2.02393 A33 1.87622 -0.00127 0.00000 -0.02272 -0.02199 1.85423 A34 2.08891 0.00020 0.00000 0.02042 0.02321 2.11212 A35 2.20297 0.00097 0.00000 -0.00751 -0.01068 2.19229 A36 1.86837 0.00161 0.00000 0.01355 0.00943 1.87779 A37 1.73885 -0.00162 0.00000 0.03937 0.04044 1.77929 A38 1.53558 -0.00007 0.00000 0.00825 0.00967 1.54525 A39 1.85024 0.00351 0.00000 0.03397 0.03410 1.88434 A40 2.22145 -0.00179 0.00000 -0.04934 -0.05154 2.16991 A41 2.11493 -0.00189 0.00000 -0.01304 -0.01263 2.10230 A42 1.91198 -0.00105 0.00000 -0.01634 -0.01686 1.89512 A43 2.34927 -0.00010 0.00000 0.00316 0.00334 2.35261 A44 2.02191 0.00116 0.00000 0.01331 0.01349 2.03540 A45 1.88604 -0.00154 0.00000 -0.00603 -0.00638 1.87966 A46 1.80792 -0.00082 0.00000 0.02823 0.01819 1.82610 A47 1.85513 0.00209 0.00000 -0.04484 -0.05085 1.80428 D1 -0.58690 0.00024 0.00000 0.00461 0.00731 -0.57958 D2 2.94115 0.00034 0.00000 0.00707 0.00911 2.95026 D3 1.15404 -0.00016 0.00000 -0.00809 -0.00963 1.14441 D4 2.71300 0.00036 0.00000 0.01264 0.01407 2.72707 D5 -0.04213 0.00046 0.00000 0.01509 0.01586 -0.02627 D6 -1.82924 -0.00004 0.00000 -0.00006 -0.00287 -1.83212 D7 -0.02257 0.00015 0.00000 0.04207 0.04057 0.01800 D8 -2.99537 0.00043 0.00000 0.04016 0.03833 -2.95705 D9 2.96101 0.00005 0.00000 0.03543 0.03526 2.99627 D10 -0.01179 0.00033 0.00000 0.03352 0.03302 0.02123 D11 0.61819 0.00007 0.00000 -0.13148 -0.13011 0.48808 D12 2.78690 -0.00041 0.00000 -0.14547 -0.14407 2.64284 D13 -1.46756 -0.00060 0.00000 -0.17646 -0.17613 -1.64369 D14 -2.89849 0.00021 0.00000 -0.13231 -0.13056 -3.02905 D15 -0.72978 -0.00027 0.00000 -0.14630 -0.14451 -0.87429 D16 1.29894 -0.00046 0.00000 -0.17729 -0.17657 1.12237 D17 -1.14037 -0.00032 0.00000 -0.11686 -0.11563 -1.25600 D18 1.02834 -0.00081 0.00000 -0.13085 -0.12958 0.89876 D19 3.05706 -0.00099 0.00000 -0.16185 -0.16164 2.89542 D20 -0.96486 -0.00039 0.00000 -0.09513 -0.09556 -1.06041 D21 0.95781 0.00326 0.00000 -0.03894 -0.03832 0.91949 D22 3.07478 0.00123 0.00000 -0.04829 -0.04604 3.02874 D23 1.14746 -0.00166 0.00000 -0.09466 -0.09615 1.05132 D24 3.07012 0.00199 0.00000 -0.03847 -0.03890 3.03122 D25 -1.09609 -0.00004 0.00000 -0.04783 -0.04663 -1.14271 D26 -3.08064 -0.00171 0.00000 -0.09872 -0.09990 3.10264 D27 -1.15798 0.00194 0.00000 -0.04254 -0.04266 -1.20064 D28 0.95899 -0.00009 0.00000 -0.05189 -0.05038 0.90861 D29 -0.08175 0.00005 0.00000 0.19008 0.19021 0.10846 D30 2.08909 -0.00004 0.00000 0.16435 0.16137 2.25046 D31 -2.16044 -0.00072 0.00000 0.14506 0.14439 -2.01605 D32 -2.26009 0.00131 0.00000 0.22876 0.23090 -2.02918 D33 -0.08925 0.00122 0.00000 0.20303 0.20206 0.11281 D34 1.94441 0.00053 0.00000 0.18374 0.18508 2.12949 D35 1.98570 0.00091 0.00000 0.24050 0.24114 2.22684 D36 -2.12664 0.00082 0.00000 0.21477 0.21229 -1.91435 D37 -0.09299 0.00014 0.00000 0.19548 0.19531 0.10233 D38 -0.64922 0.00006 0.00000 0.11316 0.11450 -0.53472 D39 1.56096 -0.00117 0.00000 0.08892 0.08498 1.64593 D40 -2.67134 -0.00038 0.00000 0.10806 0.10711 -2.56422 D41 -0.49469 -0.00114 0.00000 -0.16006 -0.15981 -0.65450 D42 3.03230 -0.00088 0.00000 -0.14109 -0.14189 2.89040 D43 -2.66830 0.00061 0.00000 -0.12630 -0.12514 -2.79344 D44 0.85869 0.00087 0.00000 -0.10732 -0.10723 0.75146 D45 1.59674 0.00043 0.00000 -0.10740 -0.10678 1.48996 D46 -1.15945 0.00070 0.00000 -0.08842 -0.08887 -1.24832 D47 -1.66995 0.00043 0.00000 0.13688 0.14029 -1.52966 D48 0.52346 0.00179 0.00000 0.13853 0.13758 0.66105 D49 2.55393 0.00104 0.00000 0.13321 0.13344 2.68737 D50 0.57645 0.00070 0.00000 0.03557 0.03323 0.60968 D51 -2.73395 0.00044 0.00000 0.03619 0.03423 -2.69972 D52 -2.96699 0.00058 0.00000 0.01897 0.01809 -2.94891 D53 0.00579 0.00031 0.00000 0.01958 0.01909 0.02488 D54 -0.28181 -0.00038 0.00000 -0.13859 -0.14265 -0.42446 D55 0.44702 0.00029 0.00000 -0.22045 -0.21971 0.22731 D56 0.01032 0.00004 0.00000 -0.03008 -0.03019 -0.01988 D57 -2.66425 0.00000 0.00000 -0.00826 -0.00811 -2.67235 D58 -3.12509 -0.00037 0.00000 -0.05008 -0.05011 3.10799 D59 0.48353 -0.00041 0.00000 -0.02826 -0.02802 0.45551 D60 -0.01426 0.00035 0.00000 0.04345 0.04379 0.02953 D61 3.12243 0.00067 0.00000 0.05931 0.05958 -3.10118 D62 1.84189 -0.00017 0.00000 0.06756 0.06902 1.91091 D63 -0.00232 -0.00038 0.00000 0.00494 0.00500 0.00268 D64 -2.68222 0.00025 0.00000 0.06732 0.06582 -2.61640 D65 -1.80589 -0.00046 0.00000 0.05307 0.05704 -1.74885 D66 2.63309 -0.00067 0.00000 -0.00955 -0.00697 2.62612 D67 -0.04681 -0.00003 0.00000 0.05283 0.05384 0.00703 D68 -2.50718 0.00083 0.00000 0.13593 0.13454 -2.37264 D69 1.19568 0.00147 0.00000 0.16419 0.16146 1.35714 D70 -1.94337 -0.00156 0.00000 -0.01752 -0.01634 -1.95972 D71 1.20654 -0.00136 0.00000 -0.03821 -0.03703 1.16952 D72 -0.00638 0.00060 0.00000 0.02169 0.02169 0.01532 D73 -3.13965 0.00081 0.00000 0.00101 0.00101 -3.13864 D74 2.70806 -0.00008 0.00000 -0.04889 -0.04963 2.65843 D75 -0.42521 0.00012 0.00000 -0.06957 -0.07031 -0.49552 D76 0.64029 0.00085 0.00000 0.07134 0.07081 0.71110 D77 -1.27944 -0.00073 0.00000 0.05924 0.06367 -1.21577 D78 2.38629 -0.00123 0.00000 0.12152 0.12272 2.50901 D79 0.01291 -0.00060 0.00000 -0.04095 -0.04045 -0.02754 D80 -3.13526 -0.00077 0.00000 -0.02461 -0.02406 3.12386 Item Value Threshold Converged? Maximum Force 0.013390 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.434068 0.001800 NO RMS Displacement 0.087115 0.001200 NO Predicted change in Energy=-3.425711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596017 2.430237 0.708529 2 6 0 0.652977 3.055384 0.682796 3 6 0 1.763560 2.547969 1.544158 4 6 0 1.654705 1.060843 1.846053 5 6 0 0.565844 0.374936 1.120279 6 6 0 -0.640880 1.042067 0.923471 7 1 0 2.740755 2.779743 1.049048 8 1 0 0.736374 4.100740 0.339205 9 1 0 -1.507652 2.971467 0.413935 10 1 0 2.634887 0.563995 1.606152 11 1 0 1.494204 0.900054 2.948621 12 1 0 0.594936 -0.727414 1.110281 13 1 0 -1.579924 0.487040 0.779521 14 1 0 1.765597 3.133840 2.505453 15 6 0 0.306653 0.107248 -1.674216 16 6 0 1.396886 0.695287 -0.857373 17 6 0 1.374612 2.075852 -1.108574 18 6 0 0.278204 2.348357 -2.070532 19 8 0 -0.363203 1.133909 -2.374990 20 1 0 2.279764 0.111968 -0.595492 21 1 0 2.244613 2.715377 -1.074440 22 8 0 -0.162595 3.350219 -2.610972 23 8 0 -0.103539 -1.026781 -1.866337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396946 0.000000 3 C 2.505941 1.494259 0.000000 4 C 2.869661 2.516907 1.521360 0.000000 5 C 2.396606 2.717312 2.517195 1.477442 0.000000 6 C 1.405428 2.405293 2.904191 2.474110 1.392832 7 H 3.372263 2.137507 1.119716 2.183882 3.243209 8 H 2.168467 1.103531 2.217684 3.514954 3.810613 9 H 1.100361 2.178910 3.486772 3.962569 3.397098 10 H 3.837620 3.314751 2.167766 1.124796 2.133718 11 H 3.424689 3.238375 2.181901 1.125730 2.116704 12 H 3.398608 3.807319 3.504578 2.205070 1.102780 13 H 2.179249 3.404643 4.001373 3.453920 2.175547 14 H 3.049789 2.136857 1.125760 2.178170 3.312048 15 C 3.447979 3.790376 4.293907 3.888301 2.819227 16 C 3.071443 2.914717 3.055198 2.740185 2.168954 17 C 2.703855 2.165467 2.722346 3.136642 2.918048 18 C 2.914472 2.867256 3.913070 4.346503 3.762765 19 O 3.353021 3.751632 4.677864 4.679155 3.695412 20 H 3.917264 3.597798 3.283088 2.692991 2.439373 21 H 3.365926 2.395159 2.667676 3.408043 3.621148 22 O 3.471787 3.406023 4.649601 5.330000 4.827542 23 O 4.338599 4.871803 5.281702 4.607758 3.366416 6 7 8 9 10 6 C 0.000000 7 H 3.804043 0.000000 8 H 3.404949 2.503289 0.000000 9 H 2.175662 4.299894 2.513264 0.000000 10 H 3.380127 2.287163 4.209285 4.937401 0.000000 11 H 2.946181 2.948813 4.198541 4.441455 1.793408 12 H 2.166381 4.111988 4.891384 4.311322 2.464756 13 H 1.100264 4.898714 4.314852 2.512221 4.295797 14 H 3.559398 1.788137 2.585890 3.887797 2.858061 15 C 2.918850 4.525843 4.492939 3.981938 4.048470 16 C 2.728397 3.128160 3.669494 3.903019 2.760225 17 C 3.043046 2.648989 2.569744 3.380474 3.353170 18 C 3.393400 3.997753 3.014565 3.122519 4.717617 19 O 3.311402 4.905850 4.168694 3.530508 5.016257 20 H 3.420891 3.167656 4.377901 4.851824 2.275451 21 H 3.888146 2.181628 2.488455 4.044791 3.459239 22 O 4.248365 4.706446 3.174110 3.332071 5.776945 23 O 3.514527 5.574864 5.644585 4.812189 4.699758 11 12 13 14 15 11 H 0.000000 12 H 2.614733 0.000000 13 H 3.784949 2.512831 0.000000 14 H 2.293436 4.269219 4.601837 0.000000 15 C 4.838331 2.921164 3.118371 5.362687 0.000000 16 C 3.812740 2.557121 3.403555 4.170262 1.483790 17 C 4.225829 3.659169 3.849482 3.785947 2.309955 18 C 5.363593 4.436019 3.878136 4.875342 2.276059 19 O 5.643180 4.065670 3.442352 5.687726 1.412028 20 H 3.714689 2.540250 4.114430 4.360267 2.248742 21 H 4.477000 4.398551 4.798931 3.635959 3.304203 22 O 6.297409 5.572133 4.658547 5.471979 3.408014 23 O 5.426721 3.072092 3.387024 6.317989 1.221143 16 17 18 19 20 16 C 0.000000 17 C 1.403410 0.000000 18 C 2.335775 1.483824 0.000000 19 O 2.365050 2.347566 1.406763 0.000000 20 H 1.090099 2.222475 3.344163 3.346080 0.000000 21 H 2.201482 1.080305 2.234651 3.315595 2.647331 22 O 3.543410 2.498843 1.220699 2.237847 4.529188 23 O 2.496958 3.519299 3.402790 2.234890 2.931200 21 22 23 21 H 0.000000 22 O 2.925509 0.000000 23 O 4.488280 4.440281 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885160 0.760844 1.415208 2 6 0 1.329682 1.373082 0.240890 3 6 0 2.389352 0.723746 -0.588730 4 6 0 2.405827 -0.791953 -0.458650 5 6 0 1.291190 -1.342152 0.339910 6 6 0 0.854353 -0.643439 1.462832 7 1 0 2.248952 1.026697 -1.657502 8 1 0 1.196385 2.459993 0.104377 9 1 0 0.423605 1.349328 2.222331 10 1 0 2.391237 -1.249588 -1.486037 11 1 0 3.371406 -1.130038 0.011057 12 1 0 1.115686 -2.428154 0.262956 13 1 0 0.352852 -1.160864 2.294305 14 1 0 3.388296 1.144229 -0.284361 15 6 0 -1.460233 -1.146719 -0.242772 16 6 0 -0.274916 -0.707988 -1.020057 17 6 0 -0.299341 0.695198 -1.014499 18 6 0 -1.486800 1.129180 -0.237754 19 8 0 -2.155897 -0.014522 0.234726 20 1 0 0.140644 -1.332434 -1.811065 21 1 0 0.091674 1.314443 -1.808666 22 8 0 -1.967569 2.209063 0.066909 23 8 0 -1.942332 -2.231093 0.045156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567460 0.8544325 0.6492217 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 468.3846268783 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.016736 -0.003658 -0.002068 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) = -0.502699750052E-01 A.U. after 15 cycles NFock= 14 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 0.003734744 -0.006335161 0.001467677 2 6 -0.004940550 -0.002910199 0.001927863 3 6 -0.004269610 0.002794679 -0.001647452 4 6 0.013659610 0.001334878 0.002217123 5 6 -0.008337786 -0.003607243 -0.003276690 6 6 0.000034310 0.008743704 -0.002646074 7 1 0.002964651 -0.001082372 -0.000288034 8 1 0.000181399 -0.001134414 0.000382988 9 1 0.000597845 0.000142635 -0.000377408 10 1 0.000629199 0.000150000 0.000421742 11 1 -0.001259729 0.001572820 0.000269553 12 1 -0.000048234 0.000005268 -0.000070059 13 1 0.000178914 0.000341367 -0.000173191 14 1 -0.001940730 -0.001016104 0.000088309 15 6 -0.005058081 -0.006134707 -0.002429967 16 6 -0.002890100 -0.001588966 -0.000722093 17 6 0.003117256 0.003576348 0.002096875 18 6 -0.004415444 0.001174914 0.001268990 19 8 0.000595271 -0.002135625 -0.000745412 20 1 0.000390870 -0.001803173 0.002455791 21 1 0.007131142 0.007955586 0.000581177 22 8 0.000287542 -0.000634346 -0.000806334 23 8 -0.000342487 0.000590110 0.000004622 ------------------------------------------------------------------- Cartesian Forces: Max 0.013659610 RMS 0.003349770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009629776 RMS 0.001872232 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 29 30 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 --- -0.07038 0.00042 0.00266 0.00667 0.00956 Eigenvalues --- 0.01164 0.01336 0.01425 0.01521 0.01696 Eigenvalues --- 0.01776 0.02243 0.02485 0.02545 0.03003 Eigenvalues --- 0.03093 0.03264 0.03469 0.03910 0.04321 Eigenvalues --- 0.04696 0.04860 0.05349 0.05653 0.05862 Eigenvalues --- 0.05986 0.06729 0.08388 0.09232 0.09577 Eigenvalues --- 0.10669 0.11116 0.11491 0.12118 0.14923 Eigenvalues --- 0.16029 0.16667 0.18226 0.22534 0.22747 Eigenvalues --- 0.24153 0.25899 0.26529 0.29447 0.30302 Eigenvalues --- 0.31359 0.32761 0.34104 0.35297 0.36310 Eigenvalues --- 0.36660 0.36707 0.37927 0.44653 0.48547 Eigenvalues --- 0.53532 0.57262 0.64764 0.65916 0.73657 Eigenvalues --- 0.87733 1.17754 1.18847 Eigenvectors required to have negative eigenvalues: R6 D43 D65 D45 R17 1 0.43703 0.20647 0.19497 0.19138 0.18893 D1 D66 D50 D41 D4 1 0.18474 0.18420 -0.17854 0.17398 0.16901 RFO step: Lambda0=8.424669928D-05 Lambda=-2.39388694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01683709 RMS(Int)= 0.00034996 Iteration 2 RMS(Cart)= 0.00038202 RMS(Int)= 0.00016775 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63985 -0.00466 0.00000 -0.00992 -0.00990 2.62994 R2 2.65587 -0.00824 0.00000 -0.01611 -0.01624 2.63964 R3 2.07938 -0.00032 0.00000 0.00074 0.00074 2.08012 R4 2.82374 -0.00100 0.00000 -0.00448 -0.00442 2.81932 R5 2.08537 -0.00118 0.00000 -0.00311 -0.00311 2.08226 R6 4.09214 -0.00097 0.00000 0.00017 0.00009 4.09223 R7 2.87495 0.00019 0.00000 0.00263 0.00285 2.87780 R8 2.11596 0.00256 0.00000 0.00478 0.00484 2.12080 R9 2.12738 -0.00046 0.00000 -0.00003 -0.00003 2.12735 R10 2.79196 0.00895 0.00000 0.02928 0.02926 2.82122 R11 2.12556 -0.00031 0.00000 -0.00556 -0.00563 2.11993 R12 2.12732 0.00022 0.00000 -0.00009 -0.00009 2.12723 R13 2.63207 0.00037 0.00000 0.00192 0.00179 2.63386 R14 2.08395 -0.00001 0.00000 -0.00077 -0.00077 2.08319 R15 2.07920 -0.00030 0.00000 0.00061 0.00061 2.07980 R16 4.12268 -0.00072 0.00000 0.04558 0.04566 4.16834 R17 4.29998 0.00006 0.00000 -0.04480 -0.04479 4.25519 R18 2.80396 0.00560 0.00000 0.01177 0.01176 2.81571 R19 2.66835 -0.00008 0.00000 -0.00747 -0.00745 2.66089 R20 2.30763 -0.00043 0.00000 -0.00130 -0.00130 2.30633 R21 2.65206 0.00629 0.00000 0.01027 0.01015 2.66221 R22 2.05999 0.00222 0.00000 0.00799 0.00803 2.06802 R23 2.80402 0.00374 0.00000 0.01174 0.01174 2.81576 R24 2.04148 0.00963 0.00000 0.02708 0.02708 2.06856 R25 2.65840 0.00362 0.00000 0.00492 0.00495 2.66335 R26 2.30679 -0.00027 0.00000 -0.00055 -0.00055 2.30624 A1 2.06391 0.00203 0.00000 0.00224 0.00227 2.06618 A2 2.11261 -0.00146 0.00000 -0.00659 -0.00660 2.10601 A3 2.09477 -0.00060 0.00000 0.00416 0.00415 2.09892 A4 2.09663 0.00140 0.00000 0.00305 0.00300 2.09963 A5 2.09119 -0.00053 0.00000 0.00049 0.00040 2.09159 A6 1.68179 -0.00126 0.00000 -0.00062 -0.00044 1.68134 A7 2.03196 -0.00073 0.00000 -0.00408 -0.00393 2.02802 A8 1.64645 0.00033 0.00000 0.00226 0.00203 1.64847 A9 1.71706 0.00066 0.00000 -0.00014 -0.00011 1.71695 A10 1.97485 0.00050 0.00000 0.00859 0.00840 1.98324 A11 1.90017 0.00096 0.00000 0.01399 0.01412 1.91429 A12 1.89321 -0.00050 0.00000 -0.01032 -0.01032 1.88289 A13 1.93106 -0.00060 0.00000 -0.01236 -0.01248 1.91858 A14 1.91707 -0.00075 0.00000 -0.00969 -0.00951 1.90756 A15 1.84240 0.00038 0.00000 0.01003 0.00998 1.85238 A16 1.99222 -0.00320 0.00000 -0.01111 -0.01147 1.98075 A17 1.90404 0.00318 0.00000 0.01358 0.01369 1.91773 A18 1.92215 -0.00144 0.00000 -0.02068 -0.02078 1.90137 A19 1.90964 0.00039 0.00000 0.01360 0.01353 1.92316 A20 1.88572 0.00130 0.00000 -0.00928 -0.00972 1.87600 A21 1.84424 -0.00003 0.00000 0.01597 0.01613 1.86037 A22 2.07780 -0.00068 0.00000 0.00635 0.00629 2.08409 A23 2.03653 0.00062 0.00000 -0.00435 -0.00430 2.03224 A24 2.09481 0.00023 0.00000 0.00120 0.00118 2.09599 A25 2.05674 0.00087 0.00000 0.00677 0.00665 2.06339 A26 2.10075 -0.00058 0.00000 -0.00092 -0.00085 2.09990 A27 2.11332 -0.00027 0.00000 -0.00595 -0.00590 2.10742 A28 1.79857 0.00010 0.00000 -0.01993 -0.01986 1.77872 A29 1.72958 -0.00162 0.00000 -0.00973 -0.01019 1.71939 A30 1.91095 -0.00228 0.00000 -0.00999 -0.01015 1.90079 A31 2.34824 0.00165 0.00000 0.00417 0.00425 2.35249 A32 2.02393 0.00063 0.00000 0.00580 0.00588 2.02980 A33 1.85423 0.00215 0.00000 0.01613 0.01618 1.87042 A34 2.11212 -0.00073 0.00000 -0.01381 -0.01391 2.09822 A35 2.19229 -0.00113 0.00000 0.01164 0.01126 2.20355 A36 1.87779 -0.00120 0.00000 -0.00747 -0.00775 1.87004 A37 1.77929 0.00063 0.00000 -0.00983 -0.01006 1.76923 A38 1.54525 0.00022 0.00000 -0.00264 -0.00245 1.54280 A39 1.88434 -0.00301 0.00000 -0.02004 -0.02009 1.86425 A40 2.16991 0.00202 0.00000 0.02837 0.02819 2.19810 A41 2.10230 0.00137 0.00000 0.00298 0.00301 2.10531 A42 1.89512 0.00070 0.00000 0.00895 0.00881 1.90392 A43 2.35261 0.00028 0.00000 -0.00001 0.00004 2.35266 A44 2.03540 -0.00097 0.00000 -0.00884 -0.00879 2.02660 A45 1.87966 0.00247 0.00000 0.00580 0.00563 1.88529 A46 1.82610 0.00101 0.00000 0.02172 0.02118 1.84728 A47 1.80428 -0.00163 0.00000 -0.00550 -0.00576 1.79852 D1 -0.57958 -0.00027 0.00000 0.00444 0.00459 -0.57499 D2 2.95026 -0.00050 0.00000 0.00691 0.00701 2.95727 D3 1.14441 -0.00036 0.00000 0.00733 0.00732 1.15173 D4 2.72707 -0.00001 0.00000 0.00533 0.00541 2.73249 D5 -0.02627 -0.00024 0.00000 0.00780 0.00783 -0.01844 D6 -1.83212 -0.00011 0.00000 0.00823 0.00814 -1.82398 D7 0.01800 -0.00009 0.00000 -0.00741 -0.00743 0.01057 D8 -2.95705 -0.00023 0.00000 -0.00613 -0.00622 -2.96326 D9 2.99627 -0.00043 0.00000 -0.00935 -0.00930 2.98698 D10 0.02123 -0.00057 0.00000 -0.00806 -0.00808 0.01314 D11 0.48808 -0.00059 0.00000 0.01856 0.01866 0.50674 D12 2.64284 -0.00031 0.00000 0.01890 0.01897 2.66180 D13 -1.64369 0.00038 0.00000 0.03259 0.03261 -1.61108 D14 -3.02905 -0.00035 0.00000 0.01710 0.01719 -3.01186 D15 -0.87429 -0.00006 0.00000 0.01743 0.01750 -0.85679 D16 1.12237 0.00062 0.00000 0.03112 0.03114 1.15351 D17 -1.25600 0.00044 0.00000 0.01739 0.01741 -1.23859 D18 0.89876 0.00072 0.00000 0.01772 0.01772 0.91648 D19 2.89542 0.00141 0.00000 0.03141 0.03136 2.92678 D20 -1.06041 0.00097 0.00000 0.01666 0.01645 -1.04396 D21 0.91949 -0.00255 0.00000 -0.01267 -0.01278 0.90671 D22 3.02874 -0.00103 0.00000 -0.01117 -0.01117 3.01758 D23 1.05132 0.00226 0.00000 0.02007 0.01980 1.07111 D24 3.03122 -0.00126 0.00000 -0.00926 -0.00943 3.02179 D25 -1.14271 0.00025 0.00000 -0.00776 -0.00782 -1.15053 D26 3.10264 0.00168 0.00000 0.01633 0.01617 3.11881 D27 -1.20064 -0.00184 0.00000 -0.01300 -0.01306 -1.21370 D28 0.90861 -0.00032 0.00000 -0.01150 -0.01145 0.89716 D29 0.10846 -0.00041 0.00000 -0.03937 -0.03922 0.06924 D30 2.25046 0.00026 0.00000 -0.01921 -0.01933 2.23113 D31 -2.01605 0.00124 0.00000 -0.00380 -0.00394 -2.01999 D32 -2.02918 -0.00158 0.00000 -0.05455 -0.05429 -2.08347 D33 0.11281 -0.00091 0.00000 -0.03439 -0.03440 0.07841 D34 2.12949 0.00007 0.00000 -0.01898 -0.01901 2.11048 D35 2.22684 -0.00125 0.00000 -0.05374 -0.05361 2.17323 D36 -1.91435 -0.00058 0.00000 -0.03358 -0.03372 -1.94807 D37 0.10233 0.00040 0.00000 -0.01817 -0.01833 0.08399 D38 -0.53472 0.00065 0.00000 -0.00452 -0.00456 -0.53928 D39 1.64593 0.00154 0.00000 0.00772 0.00738 1.65331 D40 -2.56422 0.00056 0.00000 -0.00446 -0.00471 -2.56894 D41 -0.65450 0.00209 0.00000 0.04338 0.04319 -0.61132 D42 2.89040 0.00158 0.00000 0.03486 0.03467 2.92508 D43 -2.79344 -0.00010 0.00000 0.02323 0.02321 -2.77024 D44 0.75146 -0.00060 0.00000 0.01471 0.01469 0.76616 D45 1.48996 -0.00097 0.00000 0.00230 0.00235 1.49231 D46 -1.24832 -0.00148 0.00000 -0.00622 -0.00616 -1.25448 D47 -1.52966 -0.00114 0.00000 -0.02849 -0.02811 -1.55778 D48 0.66105 -0.00273 0.00000 -0.02403 -0.02375 0.63730 D49 2.68737 -0.00104 0.00000 -0.01981 -0.01963 2.66774 D50 0.60968 -0.00093 0.00000 -0.01500 -0.01516 0.59452 D51 -2.69972 -0.00083 0.00000 -0.01578 -0.01586 -2.71559 D52 -2.94891 -0.00033 0.00000 -0.00744 -0.00755 -2.95646 D53 0.02488 -0.00022 0.00000 -0.00822 -0.00825 0.01662 D54 -0.42446 0.00027 0.00000 -0.00085 -0.00095 -0.42541 D55 0.22731 -0.00048 0.00000 0.05225 0.05227 0.27958 D56 -0.01988 0.00008 0.00000 0.00711 0.00707 -0.01281 D57 -2.67235 -0.00020 0.00000 -0.02267 -0.02241 -2.69477 D58 3.10799 0.00009 0.00000 0.00475 0.00466 3.11265 D59 0.45551 -0.00019 0.00000 -0.02502 -0.02482 0.43069 D60 0.02953 -0.00068 0.00000 -0.02346 -0.02335 0.00618 D61 -3.10118 -0.00070 0.00000 -0.02161 -0.02146 -3.12264 D62 1.91091 -0.00065 0.00000 -0.01243 -0.01248 1.89842 D63 0.00268 0.00053 0.00000 0.01123 0.01107 0.01375 D64 -2.61640 -0.00037 0.00000 -0.00869 -0.00896 -2.62537 D65 -1.74885 -0.00014 0.00000 0.00998 0.01030 -1.73855 D66 2.62612 0.00105 0.00000 0.03363 0.03385 2.65997 D67 0.00703 0.00015 0.00000 0.01372 0.01382 0.02085 D68 -2.37264 -0.00046 0.00000 -0.01395 -0.01462 -2.38726 D69 1.35714 -0.00177 0.00000 -0.04883 -0.04937 1.30777 D70 -1.95972 0.00119 0.00000 -0.00594 -0.00582 -1.96553 D71 1.16952 0.00169 0.00000 0.00506 0.00512 1.17463 D72 0.01532 -0.00098 0.00000 -0.02601 -0.02577 -0.01046 D73 -3.13864 -0.00049 0.00000 -0.01501 -0.01484 3.12971 D74 2.65843 0.00018 0.00000 0.00241 0.00246 2.66089 D75 -0.49552 0.00068 0.00000 0.01341 0.01339 -0.48213 D76 0.71110 -0.00011 0.00000 0.00177 0.00185 0.71295 D77 -1.21577 0.00075 0.00000 0.00644 0.00679 -1.20899 D78 2.50901 0.00090 0.00000 -0.01094 -0.01103 2.49798 D79 -0.02754 0.00094 0.00000 0.02978 0.02995 0.00241 D80 3.12386 0.00054 0.00000 0.02101 0.02127 -3.13806 Item Value Threshold Converged? Maximum Force 0.009630 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.081719 0.001800 NO RMS Displacement 0.016790 0.001200 NO Predicted change in Energy=-1.210022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589533 2.426597 0.697059 2 6 0 0.653201 3.052870 0.681661 3 6 0 1.759507 2.551577 1.548042 4 6 0 1.681169 1.058066 1.835108 5 6 0 0.566561 0.371799 1.117119 6 6 0 -0.635463 1.047503 0.914181 7 1 0 2.748618 2.799625 1.079386 8 1 0 0.736299 4.097996 0.342609 9 1 0 -1.496021 2.970242 0.389829 10 1 0 2.660245 0.570031 1.586691 11 1 0 1.517086 0.906166 2.938358 12 1 0 0.587917 -0.730368 1.116871 13 1 0 -1.574834 0.493052 0.767711 14 1 0 1.722353 3.119508 2.519319 15 6 0 0.290688 0.101145 -1.673222 16 6 0 1.387977 0.694740 -0.858524 17 6 0 1.388256 2.081152 -1.108567 18 6 0 0.276656 2.346918 -2.064558 19 8 0 -0.358947 1.129756 -2.382189 20 1 0 2.253525 0.088104 -0.574951 21 1 0 2.261136 2.740621 -1.071054 22 8 0 -0.175908 3.345298 -2.601046 23 8 0 -0.129728 -1.030061 -1.855259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391705 0.000000 3 C 2.501556 1.491919 0.000000 4 C 2.885156 2.523173 1.522866 0.000000 5 C 2.394828 2.717585 2.521952 1.492923 0.000000 6 C 1.396836 2.395040 2.898258 2.492991 1.393780 7 H 3.380618 2.147811 1.122278 2.177979 3.264526 8 H 2.162646 1.101885 2.211659 3.515894 3.809622 9 H 1.100754 2.170518 3.480689 3.979923 3.396336 10 H 3.846991 3.318402 2.177004 1.121819 2.154833 11 H 3.431177 3.232230 2.167746 1.125680 2.122724 12 H 3.395448 3.808748 3.511367 2.215753 1.102375 13 H 2.171269 3.394733 3.995531 3.472770 2.173099 14 H 3.024165 2.127090 1.125746 2.172414 3.294225 15 C 3.435222 3.793358 4.305645 3.893265 2.816977 16 C 3.054459 2.910815 3.062260 2.733792 2.163834 17 C 2.700235 2.165516 2.723361 3.130133 2.924166 18 C 2.895369 2.860397 3.910448 4.340644 3.756089 19 O 3.349140 3.756327 4.685738 4.685383 3.698138 20 H 3.894810 3.595824 3.289354 2.660226 2.406124 21 H 3.369147 2.398950 2.673393 3.407805 3.642938 22 O 3.448564 3.398397 4.646585 5.325376 4.818475 23 O 4.321370 4.870243 5.289593 4.610687 3.359325 6 7 8 9 10 6 C 0.000000 7 H 3.814345 0.000000 8 H 3.393219 2.505602 0.000000 9 H 2.170813 4.303669 2.501461 0.000000 10 H 3.397343 2.288286 4.206643 4.946517 0.000000 11 H 2.958164 2.925343 4.187519 4.453563 1.801888 12 H 2.167619 4.138947 4.892300 4.308817 2.491247 13 H 1.100585 4.910159 4.303216 2.507086 4.314226 14 H 3.525474 1.796928 2.582210 3.861986 2.872153 15 C 2.906545 4.571659 4.498551 3.959827 4.057300 16 C 2.713160 3.168183 3.667364 3.879915 2.759219 17 C 3.042266 2.674683 2.568778 3.369677 3.341535 18 C 3.375400 4.024913 3.011976 3.091105 4.708549 19 O 3.308970 4.942462 4.175469 3.516306 5.018049 20 H 3.388837 3.214700 4.384419 4.826657 2.251748 21 H 3.898473 2.205791 2.483151 4.037714 3.454613 22 O 4.224675 4.732462 3.172346 3.290699 5.769142 23 O 3.498835 5.618141 5.646025 4.786398 4.710760 11 12 13 14 15 11 H 0.000000 12 H 2.619048 0.000000 13 H 3.800308 2.509215 0.000000 14 H 2.261992 4.251511 4.564849 0.000000 15 C 4.839295 2.926496 3.097081 5.360744 0.000000 16 C 3.804954 2.563828 3.385789 4.171466 1.490010 17 C 4.216016 3.673930 3.849985 3.788319 2.333220 18 C 5.351971 4.437123 3.858313 4.868147 2.279657 19 O 5.646035 4.074314 3.435934 5.684690 1.408084 20 H 3.681699 2.511256 4.077138 4.364179 2.249244 21 H 4.471489 4.431077 4.811163 3.650290 3.348448 22 O 6.284949 5.569326 4.630424 5.465575 3.406332 23 O 5.425840 3.072196 3.359788 6.307619 1.220456 16 17 18 19 20 16 C 0.000000 17 C 1.408780 0.000000 18 C 2.327928 1.490035 0.000000 19 O 2.358504 2.362199 1.409384 0.000000 20 H 1.094347 2.237338 3.350997 3.343077 0.000000 21 H 2.234549 1.094636 2.253933 3.343472 2.698523 22 O 3.536606 2.504429 1.220408 2.233838 4.540542 23 O 2.504366 3.541394 3.407776 2.234950 2.927350 21 22 23 21 H 0.000000 22 O 2.940356 0.000000 23 O 4.533128 4.438704 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870126 0.752298 1.412610 2 6 0 1.334600 1.364350 0.252222 3 6 0 2.401433 0.716613 -0.565169 4 6 0 2.403273 -0.803425 -0.472414 5 6 0 1.279280 -1.351144 0.343346 6 6 0 0.834808 -0.643330 1.458723 7 1 0 2.301717 1.034295 -1.636916 8 1 0 1.212161 2.451272 0.118956 9 1 0 0.395738 1.345788 2.209092 10 1 0 2.387065 -1.248420 -1.502071 11 1 0 3.364537 -1.139023 0.007692 12 1 0 1.105503 -2.437446 0.272788 13 1 0 0.322033 -1.159071 2.284775 14 1 0 3.394831 1.111990 -0.212832 15 6 0 -1.468292 -1.143389 -0.242359 16 6 0 -0.273887 -0.703277 -1.016845 17 6 0 -0.282117 0.705427 -1.028990 18 6 0 -1.473155 1.136262 -0.244124 19 8 0 -2.162802 -0.005492 0.211012 20 1 0 0.155595 -1.354583 -1.784270 21 1 0 0.125362 1.343540 -1.819558 22 8 0 -1.950941 2.213912 0.071767 23 8 0 -1.951377 -2.224749 0.052263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575003 0.8556780 0.6495536 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 468.4030332145 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000706 0.002401 0.002481 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513685762485E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869971 0.000171031 0.000303959 2 6 0.001039871 -0.000403654 0.000678985 3 6 -0.000456723 0.000563947 -0.000998349 4 6 -0.001097292 -0.000146662 -0.001210873 5 6 0.000510943 0.001692315 0.001175133 6 6 0.000782022 -0.001348014 0.000012184 7 1 0.000618938 -0.000033942 0.000019832 8 1 0.000297740 0.000246865 -0.000187247 9 1 -0.000011086 0.000001889 -0.000176068 10 1 0.000052766 -0.000200034 -0.000107769 11 1 -0.000106018 -0.000440230 0.000129504 12 1 0.000140242 0.000291771 -0.000108643 13 1 -0.000011670 -0.000021955 0.000003969 14 1 -0.000727627 -0.000273663 0.000035306 15 6 0.001161831 0.001003480 0.000364227 16 6 0.000399275 -0.001385770 -0.000157509 17 6 0.000710484 -0.001099120 -0.000307196 18 6 -0.000351564 0.000275943 0.000881994 19 8 -0.000342658 0.000561337 -0.000105802 20 1 -0.000661317 0.000888319 0.000083203 21 1 -0.001274134 -0.000308395 -0.000053103 22 8 0.000389926 0.000125604 -0.000468807 23 8 -0.000193974 -0.000161062 0.000193068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692315 RMS 0.000620880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942021 RMS 0.000330337 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 24 29 30 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 --- -0.07047 -0.00435 0.00234 0.00740 0.01047 Eigenvalues --- 0.01161 0.01327 0.01397 0.01524 0.01676 Eigenvalues --- 0.01792 0.02241 0.02474 0.02542 0.02995 Eigenvalues --- 0.03086 0.03261 0.03475 0.03905 0.04316 Eigenvalues --- 0.04696 0.04872 0.05333 0.05650 0.05815 Eigenvalues --- 0.05991 0.06804 0.08375 0.09221 0.09621 Eigenvalues --- 0.10669 0.11122 0.11535 0.12137 0.14956 Eigenvalues --- 0.16025 0.16717 0.18247 0.22560 0.22784 Eigenvalues --- 0.24192 0.25974 0.26663 0.29609 0.30411 Eigenvalues --- 0.31403 0.32771 0.34141 0.35304 0.36323 Eigenvalues --- 0.36702 0.36735 0.37997 0.44681 0.48555 Eigenvalues --- 0.53662 0.57445 0.64798 0.66122 0.73666 Eigenvalues --- 0.87818 1.17754 1.18846 Eigenvectors required to have negative eigenvalues: R6 D43 D65 D45 R17 1 0.43622 0.20761 0.19554 0.19401 0.18843 D66 D1 D50 D41 D4 1 0.18783 0.18288 -0.17805 0.17625 0.16738 RFO step: Lambda0=1.535626373D-06 Lambda=-4.50921091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06360228 RMS(Int)= 0.00307340 Iteration 2 RMS(Cart)= 0.00343882 RMS(Int)= 0.00085975 Iteration 3 RMS(Cart)= 0.00000891 RMS(Int)= 0.00085971 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62994 0.00076 0.00000 0.01561 0.01580 2.64574 R2 2.63964 0.00049 0.00000 0.00256 0.00303 2.64267 R3 2.08012 0.00006 0.00000 -0.00096 -0.00096 2.07917 R4 2.81932 -0.00110 0.00000 -0.01048 -0.01098 2.80834 R5 2.08226 0.00031 0.00000 0.00581 0.00581 2.08807 R6 4.09223 -0.00028 0.00000 -0.04903 -0.04859 4.04364 R7 2.87780 -0.00030 0.00000 -0.00030 0.00025 2.87805 R8 2.12080 0.00049 0.00000 0.01079 0.01125 2.13205 R9 2.12735 -0.00008 0.00000 0.00069 0.00069 2.12804 R10 2.82122 -0.00194 0.00000 -0.02476 -0.02482 2.79639 R11 2.11993 0.00004 0.00000 0.00647 0.00653 2.12646 R12 2.12723 0.00020 0.00000 0.00243 0.00243 2.12966 R13 2.63386 -0.00091 0.00000 -0.00336 -0.00310 2.63076 R14 2.08319 -0.00029 0.00000 -0.00027 -0.00027 2.08291 R15 2.07980 0.00002 0.00000 -0.00007 -0.00007 2.07973 R16 4.16834 0.00006 0.00000 0.16392 0.16369 4.33203 R17 4.25519 -0.00019 0.00000 -0.15097 -0.15072 4.10446 R18 2.81571 -0.00086 0.00000 -0.00968 -0.00975 2.80596 R19 2.66089 0.00044 0.00000 0.00857 0.00893 2.66982 R20 2.30633 0.00019 0.00000 0.00132 0.00132 2.30765 R21 2.66221 -0.00043 0.00000 0.00604 0.00460 2.66681 R22 2.06802 -0.00099 0.00000 -0.01125 -0.01159 2.05643 R23 2.81576 -0.00037 0.00000 -0.00247 -0.00264 2.81312 R24 2.06856 -0.00107 0.00000 -0.01847 -0.01940 2.04916 R25 2.66335 -0.00052 0.00000 -0.00649 -0.00619 2.65716 R26 2.30624 0.00016 0.00000 0.00096 0.00096 2.30720 A1 2.06618 -0.00053 0.00000 -0.00974 -0.01024 2.05594 A2 2.10601 0.00022 0.00000 0.00348 0.00373 2.10975 A3 2.09892 0.00029 0.00000 0.00457 0.00482 2.10374 A4 2.09963 -0.00003 0.00000 -0.01595 -0.01687 2.08276 A5 2.09159 0.00020 0.00000 0.01025 0.01027 2.10187 A6 1.68134 -0.00020 0.00000 0.01283 0.01385 1.69520 A7 2.02802 -0.00013 0.00000 -0.00520 -0.00474 2.02329 A8 1.64847 0.00010 0.00000 0.02429 0.02289 1.67136 A9 1.71695 -0.00002 0.00000 -0.00900 -0.00849 1.70846 A10 1.98324 0.00009 0.00000 0.00013 -0.00319 1.98005 A11 1.91429 0.00017 0.00000 0.02144 0.02096 1.93525 A12 1.88289 -0.00022 0.00000 -0.02066 -0.01928 1.86360 A13 1.91858 -0.00027 0.00000 -0.01178 -0.00868 1.90990 A14 1.90756 -0.00003 0.00000 -0.01234 -0.01237 1.89519 A15 1.85238 0.00028 0.00000 0.02467 0.02372 1.87610 A16 1.98075 0.00005 0.00000 0.00025 -0.00189 1.97887 A17 1.91773 0.00000 0.00000 -0.00511 -0.00282 1.91491 A18 1.90137 0.00032 0.00000 0.02181 0.02175 1.92311 A19 1.92316 -0.00005 0.00000 0.00687 0.00617 1.92933 A20 1.87600 -0.00025 0.00000 -0.01927 -0.01821 1.85779 A21 1.86037 -0.00008 0.00000 -0.00488 -0.00526 1.85511 A22 2.08409 0.00061 0.00000 0.02473 0.02399 2.10809 A23 2.03224 -0.00035 0.00000 -0.01296 -0.01251 2.01972 A24 2.09599 -0.00024 0.00000 -0.00615 -0.00589 2.09011 A25 2.06339 -0.00015 0.00000 -0.00491 -0.00534 2.05805 A26 2.09990 0.00009 0.00000 0.00267 0.00296 2.10286 A27 2.10742 0.00008 0.00000 0.00303 0.00318 2.11060 A28 1.77872 -0.00042 0.00000 -0.08688 -0.08685 1.69187 A29 1.71939 -0.00026 0.00000 0.04336 0.04134 1.76073 A30 1.90079 0.00044 0.00000 0.01323 0.01281 1.91361 A31 2.35249 -0.00027 0.00000 -0.00460 -0.00451 2.34798 A32 2.02980 -0.00017 0.00000 -0.00832 -0.00824 2.02156 A33 1.87042 -0.00046 0.00000 -0.01778 -0.01763 1.85279 A34 2.09822 0.00058 0.00000 0.03086 0.03246 2.13068 A35 2.20355 -0.00013 0.00000 -0.00646 -0.00828 2.19528 A36 1.87004 -0.00004 0.00000 0.01704 0.01649 1.88654 A37 1.76923 -0.00038 0.00000 -0.03249 -0.03224 1.73700 A38 1.54280 0.00011 0.00000 0.00790 0.00744 1.55024 A39 1.86425 0.00051 0.00000 0.01532 0.01579 1.88004 A40 2.19810 0.00007 0.00000 0.01952 0.01811 2.21621 A41 2.10531 -0.00048 0.00000 -0.03438 -0.03345 2.07186 A42 1.90392 -0.00012 0.00000 -0.00633 -0.00692 1.89700 A43 2.35266 -0.00008 0.00000 -0.00240 -0.00230 2.35036 A44 2.02660 0.00019 0.00000 0.00876 0.00886 2.03546 A45 1.88529 -0.00037 0.00000 -0.00406 -0.00401 1.88128 A46 1.84728 0.00012 0.00000 -0.01001 -0.01277 1.83451 A47 1.79852 0.00011 0.00000 0.02783 0.02548 1.82399 D1 -0.57499 0.00006 0.00000 -0.03549 -0.03441 -0.60940 D2 2.95727 -0.00004 0.00000 -0.00249 -0.00163 2.95564 D3 1.15173 0.00005 0.00000 -0.00236 -0.00291 1.14882 D4 2.73249 0.00018 0.00000 -0.02436 -0.02374 2.70874 D5 -0.01844 0.00007 0.00000 0.00864 0.00904 -0.00940 D6 -1.82398 0.00016 0.00000 0.00877 0.00776 -1.81622 D7 0.01057 0.00021 0.00000 -0.01482 -0.01519 -0.00462 D8 -2.96326 0.00011 0.00000 -0.02031 -0.02088 -2.98414 D9 2.98698 0.00009 0.00000 -0.02600 -0.02592 2.96106 D10 0.01314 -0.00001 0.00000 -0.03149 -0.03161 -0.01847 D11 0.50674 -0.00004 0.00000 0.11745 0.11693 0.62367 D12 2.66180 -0.00020 0.00000 0.11847 0.11928 2.78109 D13 -1.61108 0.00010 0.00000 0.14765 0.14769 -1.46339 D14 -3.01186 0.00013 0.00000 0.08907 0.08900 -2.92286 D15 -0.85679 -0.00003 0.00000 0.09009 0.09135 -0.76544 D16 1.15351 0.00027 0.00000 0.11926 0.11976 1.27327 D17 -1.23859 0.00014 0.00000 0.09056 0.09035 -1.14824 D18 0.91648 -0.00002 0.00000 0.09158 0.09270 1.00918 D19 2.92678 0.00028 0.00000 0.12075 0.12111 3.04789 D20 -1.04396 0.00004 0.00000 0.04960 0.04959 -0.99438 D21 0.90671 0.00044 0.00000 0.05884 0.05889 0.96560 D22 3.01758 -0.00007 0.00000 0.02250 0.02373 3.04130 D23 1.07111 0.00000 0.00000 0.03968 0.03914 1.11025 D24 3.02179 0.00039 0.00000 0.04892 0.04844 3.07023 D25 -1.15053 -0.00011 0.00000 0.01259 0.01328 -1.13725 D26 3.11881 -0.00011 0.00000 0.03789 0.03753 -3.12684 D27 -1.21370 0.00028 0.00000 0.04713 0.04684 -1.16686 D28 0.89716 -0.00023 0.00000 0.01079 0.01168 0.90884 D29 0.06924 0.00001 0.00000 -0.13667 -0.13685 -0.06760 D30 2.23113 -0.00001 0.00000 -0.13141 -0.13229 2.09884 D31 -2.01999 0.00007 0.00000 -0.12763 -0.12767 -2.14766 D32 -2.08347 -0.00007 0.00000 -0.15584 -0.15533 -2.23881 D33 0.07841 -0.00010 0.00000 -0.15058 -0.15078 -0.07237 D34 2.11048 -0.00001 0.00000 -0.14680 -0.14615 1.96432 D35 2.17323 -0.00024 0.00000 -0.17180 -0.17189 2.00134 D36 -1.94807 -0.00027 0.00000 -0.16654 -0.16734 -2.11541 D37 0.08399 -0.00018 0.00000 -0.16276 -0.16271 -0.07872 D38 -0.53928 -0.00006 0.00000 -0.07042 -0.06768 -0.60696 D39 1.65331 -0.00002 0.00000 -0.06344 -0.06313 1.59018 D40 -2.56894 -0.00004 0.00000 -0.07025 -0.06903 -2.63797 D41 -0.61132 -0.00022 0.00000 0.08697 0.08773 -0.52359 D42 2.92508 -0.00022 0.00000 0.07376 0.07417 2.99925 D43 -2.77024 -0.00022 0.00000 0.08823 0.08808 -2.68216 D44 0.76616 -0.00022 0.00000 0.07501 0.07452 0.84067 D45 1.49231 0.00004 0.00000 0.10121 0.10126 1.59357 D46 -1.25448 0.00003 0.00000 0.08799 0.08770 -1.16678 D47 -1.55778 -0.00003 0.00000 -0.08715 -0.08699 -1.64476 D48 0.63730 0.00000 0.00000 -0.08560 -0.08704 0.55026 D49 2.66774 -0.00037 0.00000 -0.10758 -0.10833 2.55941 D50 0.59452 -0.00004 0.00000 -0.00688 -0.00769 0.58683 D51 -2.71559 0.00005 0.00000 -0.00141 -0.00200 -2.71758 D52 -2.95646 -0.00006 0.00000 0.00563 0.00528 -2.95117 D53 0.01662 0.00004 0.00000 0.01111 0.01098 0.02760 D54 -0.42541 -0.00008 0.00000 0.09512 0.09240 -0.33301 D55 0.27958 0.00003 0.00000 0.12016 0.12057 0.40015 D56 -0.01281 -0.00002 0.00000 0.02130 0.02114 0.00833 D57 -2.69477 0.00005 0.00000 0.01218 0.01255 -2.68222 D58 3.11265 0.00014 0.00000 0.04706 0.04680 -3.12374 D59 0.43069 0.00021 0.00000 0.03794 0.03821 0.46890 D60 0.00618 0.00004 0.00000 -0.00867 -0.00873 -0.00255 D61 -3.12264 -0.00008 0.00000 -0.02905 -0.02905 3.13150 D62 1.89842 -0.00023 0.00000 -0.04728 -0.04689 1.85153 D63 0.01375 0.00000 0.00000 -0.02425 -0.02419 -0.01043 D64 -2.62537 -0.00008 0.00000 -0.01448 -0.01479 -2.64016 D65 -1.73855 -0.00007 0.00000 -0.02505 -0.02419 -1.76274 D66 2.65997 0.00015 0.00000 -0.00202 -0.00149 2.65848 D67 0.02085 0.00008 0.00000 0.00775 0.00791 0.02875 D68 -2.38726 -0.00006 0.00000 -0.08224 -0.08262 -2.46987 D69 1.30777 0.00006 0.00000 -0.09316 -0.09377 1.21400 D70 -1.96553 0.00005 0.00000 0.00903 0.00980 -1.95574 D71 1.17463 0.00021 0.00000 0.04159 0.04226 1.21689 D72 -0.01046 0.00003 0.00000 0.01970 0.01978 0.00932 D73 3.12971 0.00019 0.00000 0.05226 0.05224 -3.10123 D74 2.66089 0.00027 0.00000 0.02820 0.02760 2.68849 D75 -0.48213 0.00043 0.00000 0.06076 0.06006 -0.42207 D76 0.71295 -0.00006 0.00000 -0.04064 -0.04118 0.67177 D77 -1.20899 -0.00012 0.00000 -0.07267 -0.07261 -1.28160 D78 2.49798 -0.00048 0.00000 -0.07724 -0.07707 2.42091 D79 0.00241 -0.00004 0.00000 -0.00642 -0.00640 -0.00399 D80 -3.13806 -0.00017 0.00000 -0.03214 -0.03222 3.11291 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.322615 0.001800 NO RMS Displacement 0.063357 0.001200 NO Predicted change in Energy=-1.899056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599080 2.404497 0.676338 2 6 0 0.648552 3.038955 0.643782 3 6 0 1.723140 2.579496 1.561760 4 6 0 1.718149 1.074546 1.795466 5 6 0 0.589880 0.381428 1.134884 6 6 0 -0.625299 1.030172 0.933595 7 1 0 2.737711 2.897300 1.184198 8 1 0 0.739266 4.076540 0.274834 9 1 0 -1.507937 2.928620 0.344951 10 1 0 2.699805 0.635624 1.463894 11 1 0 1.628364 0.852297 2.896647 12 1 0 0.624393 -0.719975 1.159984 13 1 0 -1.559915 0.459425 0.824297 14 1 0 1.551633 3.096367 2.547433 15 6 0 0.241671 0.125565 -1.662692 16 6 0 1.367798 0.652847 -0.851155 17 6 0 1.407740 2.042916 -1.091241 18 6 0 0.321802 2.367358 -2.056397 19 8 0 -0.364728 1.182887 -2.377101 20 1 0 2.214552 0.031954 -0.565305 21 1 0 2.279332 2.686845 -1.052039 22 8 0 -0.054172 3.385953 -2.614744 23 8 0 -0.251898 -0.979277 -1.826815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400065 0.000000 3 C 2.491445 1.486111 0.000000 4 C 2.896682 2.515813 1.522996 0.000000 5 C 2.390962 2.703159 2.509582 1.479787 0.000000 6 C 1.398442 2.396226 2.882735 2.497306 1.392137 7 H 3.411004 2.162568 1.128232 2.176140 3.308356 8 H 2.179015 1.104959 2.205748 3.504640 3.796821 9 H 1.100247 2.179889 3.470211 3.993646 3.393084 10 H 3.825154 3.264387 2.177635 1.125274 2.150499 11 H 3.507222 3.288907 2.184977 1.126968 2.098565 12 H 3.390151 3.794285 3.500739 2.195551 1.102229 13 H 2.174489 3.400571 3.977059 3.473794 2.173515 14 H 2.933470 2.107781 1.126109 2.163549 3.207983 15 C 3.372159 3.738075 4.314350 3.878067 2.830750 16 C 3.044688 2.906142 3.108119 2.702809 2.150157 17 C 2.698593 2.139804 2.725034 3.060583 2.895698 18 C 2.883963 2.801566 3.885847 4.296276 3.768296 19 O 3.297081 3.687472 4.671652 4.664807 3.726614 20 H 3.884220 3.599486 3.354976 2.628051 2.377464 21 H 3.369313 2.378914 2.674476 3.320048 3.598865 22 O 3.477270 3.351450 4.610032 5.285232 4.847853 23 O 4.223297 4.802171 5.296044 4.606538 3.366270 6 7 8 9 10 6 C 0.000000 7 H 3.854712 0.000000 8 H 3.402406 2.492254 0.000000 9 H 2.174777 4.327915 2.524393 0.000000 10 H 3.390163 2.279220 4.134910 4.920870 0.000000 11 H 2.994029 2.888801 4.249723 4.545179 1.802141 12 H 2.162405 4.189436 4.878856 4.303876 2.497467 13 H 1.100548 4.954024 4.321072 2.515829 4.311073 14 H 3.407737 1.817917 2.604877 3.773597 2.923631 15 C 2.882820 4.692281 4.428522 3.866378 4.009753 16 C 2.701877 3.325191 3.658494 3.857417 2.670954 17 C 3.042837 2.770634 2.539418 3.368723 3.190395 18 C 3.409563 4.076629 2.920653 3.070738 4.587619 19 O 3.324443 5.024658 4.077351 3.429880 4.944098 20 H 3.362721 3.397743 4.386454 4.803766 2.171989 21 H 3.888983 2.292413 2.462447 4.043940 3.273259 22 O 4.297278 4.739763 3.075080 3.329022 5.637729 23 O 3.434701 5.747330 5.564227 4.643906 4.706296 11 12 13 14 15 11 H 0.000000 12 H 2.548724 0.000000 13 H 3.822840 2.504970 0.000000 14 H 2.272376 4.165244 4.427685 0.000000 15 C 4.820645 2.971348 3.089060 5.316655 0.000000 16 C 3.762139 2.545971 3.378765 4.189868 1.484849 17 C 4.167673 3.649001 3.870879 3.790833 2.315708 18 C 5.341831 4.468589 3.934395 4.820704 2.277512 19 O 5.647488 4.136449 3.492967 5.620043 1.412809 20 H 3.605786 2.463864 4.044791 4.418057 2.259487 21 H 4.402437 4.386148 4.818906 3.695059 3.329431 22 O 6.294901 5.618511 4.760129 5.413922 3.409407 23 O 5.403808 3.123475 3.287730 6.244810 1.221157 16 17 18 19 20 16 C 0.000000 17 C 1.411215 0.000000 18 C 2.342278 1.488640 0.000000 19 O 2.368776 2.352600 1.406111 0.000000 20 H 1.088215 2.229691 3.355588 3.355583 0.000000 21 H 2.237946 1.084368 2.223225 3.317941 2.699917 22 O 3.549946 2.502398 1.220919 2.237503 4.538349 23 O 2.497830 3.525495 3.403206 2.233942 2.949131 21 22 23 21 H 0.000000 22 O 2.894139 0.000000 23 O 4.521931 4.440175 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823080 0.674225 1.449765 2 6 0 1.267240 1.358565 0.311967 3 6 0 2.393412 0.799655 -0.480423 4 6 0 2.392885 -0.721993 -0.544490 5 6 0 1.324781 -1.343647 0.269433 6 6 0 0.857191 -0.723577 1.424820 7 1 0 2.395536 1.219380 -1.527674 8 1 0 1.098873 2.446008 0.211689 9 1 0 0.308910 1.206409 2.263984 10 1 0 2.318143 -1.056805 -1.616197 11 1 0 3.368881 -1.128013 -0.153805 12 1 0 1.198818 -2.431343 0.143093 13 1 0 0.384829 -1.308029 2.228869 14 1 0 3.343174 1.137441 0.021548 15 6 0 -1.450767 -1.145327 -0.250325 16 6 0 -0.265436 -0.712247 -1.032764 17 6 0 -0.276899 0.698801 -1.014347 18 6 0 -1.470562 1.132063 -0.237493 19 8 0 -2.154964 -0.011090 0.211888 20 1 0 0.172786 -1.334868 -1.810271 21 1 0 0.120844 1.364285 -1.772494 22 8 0 -1.962940 2.212142 0.048226 23 8 0 -1.917138 -2.227748 0.069186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596773 0.8637248 0.6542605 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 469.2075251696 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.013850 0.001189 -0.006552 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507450373191E-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 0.002404432 -0.002470881 -0.000178019 2 6 -0.003276587 -0.000014335 -0.004890442 3 6 0.004682561 -0.001362682 0.003290341 4 6 0.005604465 0.002136205 0.004303607 5 6 -0.001443238 -0.007792530 -0.006705137 6 6 -0.003501292 0.007552164 -0.000535991 7 1 -0.004274464 0.000091778 0.001311009 8 1 -0.001486893 -0.001437276 0.000479260 9 1 0.000219975 0.000133015 0.000452516 10 1 -0.001258571 0.000240230 0.000707604 11 1 0.001442811 0.002394492 0.000574422 12 1 -0.000784324 -0.001233531 0.000037088 13 1 0.000201335 0.000048545 -0.000064135 14 1 0.001932578 0.000906190 0.000162419 15 6 -0.004112033 -0.004492740 -0.002079651 16 6 -0.004069472 0.005915063 0.001242151 17 6 -0.002823669 0.004616953 0.002806164 18 6 0.001017568 -0.001897339 -0.001696697 19 8 0.000338847 -0.002367182 0.001425707 20 1 0.002254815 -0.002965596 -0.001734919 21 1 0.007082459 0.002048158 0.001058187 22 8 -0.000640901 -0.000422013 0.000729838 23 8 0.000489600 0.000373311 -0.000695324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792530 RMS 0.002889612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009217369 RMS 0.001554503 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 36 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 --- -0.07325 0.00068 0.00193 0.00717 0.01045 Eigenvalues --- 0.01152 0.01291 0.01393 0.01575 0.01702 Eigenvalues --- 0.01781 0.02273 0.02512 0.02585 0.02995 Eigenvalues --- 0.03081 0.03307 0.03478 0.03900 0.04329 Eigenvalues --- 0.04691 0.04973 0.05347 0.05583 0.05778 Eigenvalues --- 0.05969 0.06932 0.08358 0.09180 0.09684 Eigenvalues --- 0.10668 0.11135 0.11611 0.12121 0.15060 Eigenvalues --- 0.16050 0.16809 0.18307 0.22613 0.22992 Eigenvalues --- 0.24295 0.26192 0.27010 0.29837 0.30750 Eigenvalues --- 0.31578 0.32858 0.34296 0.35361 0.36349 Eigenvalues --- 0.36722 0.36906 0.38050 0.44913 0.48566 Eigenvalues --- 0.54241 0.57701 0.64792 0.67025 0.73696 Eigenvalues --- 0.88808 1.17755 1.18847 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D1 D65 1 0.45538 0.21918 0.19605 0.18714 0.18194 D45 D50 D11 D66 D41 1 0.17862 -0.17497 -0.17459 0.17361 0.16835 RFO step: Lambda0=2.098273420D-04 Lambda=-1.73211196D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01730260 RMS(Int)= 0.00020801 Iteration 2 RMS(Cart)= 0.00023816 RMS(Int)= 0.00005769 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64574 -0.00281 0.00000 -0.01204 -0.01205 2.63369 R2 2.64267 -0.00395 0.00000 -0.00331 -0.00330 2.63937 R3 2.07917 -0.00025 0.00000 0.00048 0.00048 2.07965 R4 2.80834 0.00462 0.00000 0.01389 0.01379 2.82214 R5 2.08807 -0.00163 0.00000 -0.00596 -0.00596 2.08211 R6 4.04364 -0.00180 0.00000 0.02925 0.02920 4.07284 R7 2.87805 0.00048 0.00000 -0.00196 -0.00195 2.87610 R8 2.13205 -0.00388 0.00000 -0.01773 -0.01772 2.11433 R9 2.12804 0.00026 0.00000 0.00052 0.00052 2.12856 R10 2.79639 0.00922 0.00000 0.02141 0.02143 2.81782 R11 2.12646 -0.00123 0.00000 -0.00697 -0.00700 2.11946 R12 2.12966 -0.00003 0.00000 -0.00123 -0.00123 2.12843 R13 2.63076 0.00436 0.00000 0.00010 0.00012 2.63087 R14 2.08291 0.00121 0.00000 0.00032 0.00032 2.08323 R15 2.07973 -0.00019 0.00000 0.00029 0.00029 2.08002 R16 4.33203 -0.00023 0.00000 -0.01047 -0.01040 4.32163 R17 4.10446 0.00074 0.00000 0.02833 0.02835 4.13281 R18 2.80596 0.00333 0.00000 0.00596 0.00596 2.81192 R19 2.66982 -0.00201 0.00000 -0.00625 -0.00623 2.66359 R20 2.30765 -0.00044 0.00000 -0.00118 -0.00118 2.30648 R21 2.66681 0.00121 0.00000 -0.00862 -0.00865 2.65816 R22 2.05643 0.00315 0.00000 0.01068 0.01070 2.06713 R23 2.81312 0.00086 0.00000 0.00256 0.00254 2.81567 R24 2.04916 0.00640 0.00000 0.02033 0.02036 2.06952 R25 2.65716 0.00263 0.00000 0.00538 0.00539 2.66256 R26 2.30720 -0.00049 0.00000 -0.00054 -0.00054 2.30667 A1 2.05594 0.00170 0.00000 0.00606 0.00604 2.06198 A2 2.10975 -0.00088 0.00000 -0.00233 -0.00233 2.10742 A3 2.10374 -0.00081 0.00000 -0.00313 -0.00312 2.10062 A4 2.08276 0.00080 0.00000 0.00312 0.00308 2.08584 A5 2.10187 -0.00102 0.00000 -0.00801 -0.00800 2.09386 A6 1.69520 -0.00029 0.00000 -0.00625 -0.00621 1.68899 A7 2.02329 0.00012 0.00000 0.00641 0.00644 2.02972 A8 1.67136 -0.00005 0.00000 -0.00075 -0.00078 1.67058 A9 1.70846 0.00063 0.00000 0.00369 0.00365 1.71211 A10 1.98005 -0.00060 0.00000 0.00026 0.00016 1.98021 A11 1.93525 -0.00012 0.00000 -0.00827 -0.00826 1.92699 A12 1.86360 0.00067 0.00000 0.00770 0.00761 1.87122 A13 1.90990 0.00068 0.00000 0.00716 0.00721 1.91711 A14 1.89519 0.00038 0.00000 0.00963 0.00965 1.90485 A15 1.87610 -0.00105 0.00000 -0.01724 -0.01724 1.85886 A16 1.97887 -0.00051 0.00000 0.00483 0.00479 1.98366 A17 1.91491 0.00107 0.00000 0.00214 0.00211 1.91701 A18 1.92311 -0.00192 0.00000 -0.02310 -0.02314 1.89997 A19 1.92933 -0.00097 0.00000 -0.01483 -0.01480 1.91454 A20 1.85779 0.00229 0.00000 0.02846 0.02855 1.88635 A21 1.85511 0.00006 0.00000 0.00267 0.00269 1.85779 A22 2.10809 -0.00274 0.00000 -0.01013 -0.01013 2.09795 A23 2.01972 0.00200 0.00000 0.01105 0.01104 2.03076 A24 2.09011 0.00058 0.00000 0.00206 0.00206 2.09216 A25 2.05805 0.00101 0.00000 0.00799 0.00799 2.06605 A26 2.10286 -0.00045 0.00000 -0.00336 -0.00337 2.09949 A27 2.11060 -0.00063 0.00000 -0.00544 -0.00544 2.10516 A28 1.69187 0.00129 0.00000 0.02411 0.02416 1.71603 A29 1.76073 -0.00002 0.00000 0.01375 0.01370 1.77444 A30 1.91361 -0.00251 0.00000 -0.01339 -0.01349 1.90011 A31 2.34798 0.00155 0.00000 0.00623 0.00623 2.35421 A32 2.02156 0.00096 0.00000 0.00728 0.00728 2.02885 A33 1.85279 0.00303 0.00000 0.02001 0.01997 1.87276 A34 2.13068 -0.00271 0.00000 -0.02494 -0.02493 2.10575 A35 2.19528 -0.00046 0.00000 0.00553 0.00557 2.20085 A36 1.88654 0.00007 0.00000 -0.00421 -0.00420 1.88234 A37 1.73700 0.00130 0.00000 0.00519 0.00501 1.74201 A38 1.55024 -0.00025 0.00000 0.00268 0.00256 1.55280 A39 1.88004 -0.00293 0.00000 -0.01654 -0.01652 1.86351 A40 2.21621 0.00018 0.00000 -0.01257 -0.01256 2.20365 A41 2.07186 0.00245 0.00000 0.02945 0.02947 2.10133 A42 1.89700 0.00100 0.00000 0.00756 0.00744 1.90444 A43 2.35036 -0.00010 0.00000 -0.00026 -0.00023 2.35013 A44 2.03546 -0.00089 0.00000 -0.00698 -0.00696 2.02850 A45 1.88128 0.00141 0.00000 0.00246 0.00237 1.88365 A46 1.83451 -0.00013 0.00000 -0.00423 -0.00424 1.83028 A47 1.82399 -0.00092 0.00000 -0.00386 -0.00388 1.82011 D1 -0.60940 -0.00068 0.00000 0.01183 0.01185 -0.59755 D2 2.95564 -0.00043 0.00000 0.00622 0.00625 2.96189 D3 1.14882 -0.00072 0.00000 0.00795 0.00794 1.15676 D4 2.70874 -0.00067 0.00000 0.00832 0.00834 2.71709 D5 -0.00940 -0.00043 0.00000 0.00271 0.00274 -0.00666 D6 -1.81622 -0.00071 0.00000 0.00445 0.00443 -1.81179 D7 -0.00462 -0.00071 0.00000 0.00027 0.00029 -0.00433 D8 -2.98414 -0.00019 0.00000 0.00632 0.00634 -2.97780 D9 2.96106 -0.00073 0.00000 0.00384 0.00386 2.96492 D10 -0.01847 -0.00020 0.00000 0.00990 0.00991 -0.00855 D11 0.62367 0.00024 0.00000 -0.02110 -0.02110 0.60257 D12 2.78109 0.00060 0.00000 -0.01785 -0.01786 2.76323 D13 -1.46339 -0.00033 0.00000 -0.03836 -0.03840 -1.50179 D14 -2.92286 -0.00027 0.00000 -0.01911 -0.01909 -2.94195 D15 -0.76544 0.00009 0.00000 -0.01586 -0.01585 -0.78129 D16 1.27327 -0.00084 0.00000 -0.03638 -0.03639 1.23688 D17 -1.14824 0.00044 0.00000 -0.01403 -0.01405 -1.16228 D18 1.00918 0.00079 0.00000 -0.01078 -0.01080 0.99838 D19 3.04789 -0.00014 0.00000 -0.03130 -0.03135 3.01655 D20 -0.99438 0.00030 0.00000 -0.00317 -0.00316 -0.99754 D21 0.96560 -0.00234 0.00000 -0.02047 -0.02051 0.94509 D22 3.04130 0.00019 0.00000 0.01030 0.01032 3.05163 D23 1.11025 0.00106 0.00000 -0.00132 -0.00134 1.10891 D24 3.07023 -0.00158 0.00000 -0.01862 -0.01868 3.05154 D25 -1.13725 0.00095 0.00000 0.01215 0.01215 -1.12511 D26 -3.12684 0.00129 0.00000 0.00578 0.00579 -3.12105 D27 -1.16686 -0.00136 0.00000 -0.01152 -0.01156 -1.17842 D28 0.90884 0.00117 0.00000 0.01925 0.01927 0.92811 D29 -0.06760 0.00058 0.00000 0.01474 0.01472 -0.05288 D30 2.09884 -0.00024 0.00000 0.00046 0.00042 2.09926 D31 -2.14766 -0.00066 0.00000 -0.00856 -0.00849 -2.15615 D32 -2.23881 0.00065 0.00000 0.01989 0.01989 -2.21892 D33 -0.07237 -0.00017 0.00000 0.00561 0.00559 -0.06677 D34 1.96432 -0.00059 0.00000 -0.00341 -0.00332 1.96100 D35 2.00134 0.00131 0.00000 0.03108 0.03103 2.03236 D36 -2.11541 0.00049 0.00000 0.01680 0.01673 -2.09868 D37 -0.07872 0.00007 0.00000 0.00777 0.00782 -0.07090 D38 -0.60696 0.00024 0.00000 0.00007 0.00005 -0.60691 D39 1.59018 -0.00012 0.00000 -0.00028 -0.00041 1.58976 D40 -2.63797 0.00012 0.00000 0.00534 0.00517 -2.63280 D41 -0.52359 0.00054 0.00000 0.00320 0.00315 -0.52043 D42 2.99925 0.00081 0.00000 -0.00582 -0.00587 2.99337 D43 -2.68216 0.00025 0.00000 0.00824 0.00822 -2.67393 D44 0.84067 0.00052 0.00000 -0.00078 -0.00080 0.83987 D45 1.59357 -0.00060 0.00000 -0.00317 -0.00308 1.59049 D46 -1.16678 -0.00033 0.00000 -0.01219 -0.01210 -1.17889 D47 -1.64476 -0.00043 0.00000 0.01791 0.01794 -1.62682 D48 0.55026 -0.00100 0.00000 0.01509 0.01511 0.56537 D49 2.55941 0.00125 0.00000 0.04271 0.04277 2.60218 D50 0.58683 0.00028 0.00000 -0.00997 -0.00996 0.57687 D51 -2.71758 -0.00023 0.00000 -0.01585 -0.01582 -2.73341 D52 -2.95117 0.00026 0.00000 0.00118 0.00118 -2.94999 D53 0.02760 -0.00025 0.00000 -0.00470 -0.00469 0.02291 D54 -0.33301 0.00119 0.00000 0.01025 0.01018 -0.32283 D55 0.40015 -0.00062 0.00000 -0.01101 -0.01108 0.38907 D56 0.00833 -0.00019 0.00000 -0.02212 -0.02215 -0.01382 D57 -2.68222 0.00002 0.00000 -0.02666 -0.02657 -2.70879 D58 -3.12374 -0.00052 0.00000 -0.03878 -0.03890 3.12055 D59 0.46890 -0.00031 0.00000 -0.04332 -0.04332 0.42558 D60 -0.00255 0.00027 0.00000 0.02549 0.02531 0.02276 D61 3.13150 0.00054 0.00000 0.03871 0.03856 -3.11313 D62 1.85153 0.00028 0.00000 0.00699 0.00694 1.85847 D63 -0.01043 0.00005 0.00000 0.01013 0.01015 -0.00028 D64 -2.64016 0.00010 0.00000 0.00071 0.00063 -2.63952 D65 -1.76274 -0.00064 0.00000 0.00175 0.00176 -1.76098 D66 2.65848 -0.00087 0.00000 0.00489 0.00497 2.66345 D67 0.02875 -0.00083 0.00000 -0.00453 -0.00455 0.02421 D68 -2.46987 0.00021 0.00000 0.01881 0.01864 -2.45124 D69 1.21400 -0.00026 0.00000 0.01208 0.01198 1.22598 D70 -1.95574 0.00040 0.00000 0.01262 0.01272 -1.94302 D71 1.21689 -0.00004 0.00000 -0.00094 -0.00091 1.21597 D72 0.00932 0.00010 0.00000 0.00496 0.00501 0.01433 D73 -3.10123 -0.00034 0.00000 -0.00860 -0.00862 -3.10986 D74 2.68849 -0.00054 0.00000 0.00056 0.00053 2.68902 D75 -0.42207 -0.00098 0.00000 -0.01300 -0.01310 -0.43517 D76 0.67177 -0.00004 0.00000 -0.00989 -0.00983 0.66194 D77 -1.28160 0.00002 0.00000 -0.00310 -0.00304 -1.28464 D78 2.42091 0.00150 0.00000 -0.00018 -0.00006 2.42085 D79 -0.00399 -0.00023 0.00000 -0.01885 -0.01901 -0.02300 D80 3.11291 0.00012 0.00000 -0.00799 -0.00812 3.10479 Item Value Threshold Converged? Maximum Force 0.009217 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.073482 0.001800 NO RMS Displacement 0.017267 0.001200 NO Predicted change in Energy=-7.852257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592542 2.411426 0.678125 2 6 0 0.648775 3.044673 0.655757 3 6 0 1.730866 2.574849 1.571520 4 6 0 1.713092 1.071688 1.809356 5 6 0 0.578091 0.373468 1.140236 6 6 0 -0.627045 1.038087 0.930131 7 1 0 2.732994 2.886109 1.183323 8 1 0 0.730693 4.082707 0.295556 9 1 0 -1.499199 2.938682 0.344838 10 1 0 2.684173 0.621778 1.473949 11 1 0 1.638049 0.879109 2.916545 12 1 0 0.601123 -0.728502 1.160500 13 1 0 -1.563891 0.474011 0.804924 14 1 0 1.589464 3.106013 2.554687 15 6 0 0.247550 0.113563 -1.673963 16 6 0 1.367130 0.666915 -0.864954 17 6 0 1.408323 2.053057 -1.100635 18 6 0 0.309928 2.358909 -2.059822 19 8 0 -0.378623 1.168799 -2.367581 20 1 0 2.214216 0.036147 -0.580095 21 1 0 2.296457 2.692034 -1.053129 22 8 0 -0.085851 3.370467 -2.616653 23 8 0 -0.213013 -1.001650 -1.858042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393689 0.000000 3 C 2.494611 1.493410 0.000000 4 C 2.896641 2.521157 1.521965 0.000000 5 C 2.395246 2.715705 2.522098 1.491127 0.000000 6 C 1.396695 2.393613 2.886652 2.500081 1.392199 7 H 3.397018 2.155791 1.118857 2.173533 3.310412 8 H 2.165754 1.101803 2.214061 3.510404 3.807260 9 H 1.100503 2.172947 3.474254 3.993657 3.395308 10 H 3.817464 3.268440 2.175500 1.121568 2.146766 11 H 3.511987 3.283214 2.166389 1.126315 2.129427 12 H 3.393622 3.807084 3.515307 2.213181 1.102397 13 H 2.170984 3.395062 3.982036 3.479184 2.170399 14 H 2.960589 2.120045 1.126387 2.170088 3.238881 15 C 3.393854 3.765632 4.334895 3.898631 2.845439 16 C 3.043801 2.912444 3.115914 2.726805 2.174737 17 C 2.701088 2.155256 2.741663 3.086101 2.920926 18 C 2.883325 2.821252 3.905425 4.312349 3.775482 19 O 3.296393 3.703380 4.684382 4.672420 3.721913 20 H 3.886252 3.609593 3.362750 2.651970 2.397963 21 H 3.379689 2.399896 2.687454 3.340608 3.624829 22 O 3.468726 3.369642 4.634033 5.301899 4.851498 23 O 4.269107 4.840929 5.322773 4.632323 3.392118 6 7 8 9 10 6 C 0.000000 7 H 3.843065 0.000000 8 H 3.393501 2.495833 0.000000 9 H 2.171515 4.314774 2.506719 0.000000 10 H 3.381304 2.283428 4.145205 4.913607 0.000000 11 H 3.016914 2.868975 4.237443 4.549489 1.800466 12 H 2.163864 4.196523 4.890056 4.304056 2.502120 13 H 1.100700 4.942127 4.306653 2.508080 4.302962 14 H 3.439246 1.799072 2.606740 3.801483 2.921952 15 C 2.898442 4.693455 4.457189 3.886899 4.013074 16 C 2.708659 3.314490 3.663259 3.852319 2.684606 17 C 3.049081 2.768608 2.554998 3.365622 3.210114 18 C 3.400339 4.082545 2.948954 3.064550 4.598065 19 O 3.309638 5.023966 4.100456 3.427155 4.943411 20 H 3.370079 3.391321 4.397983 4.803089 2.186989 21 H 3.900734 2.286907 2.490891 4.052426 3.289742 22 O 4.279318 4.756080 3.107248 3.309747 5.653437 23 O 3.479347 5.748350 5.601719 4.693951 4.704399 11 12 13 14 15 11 H 0.000000 12 H 2.596791 0.000000 13 H 3.856873 2.501951 0.000000 14 H 2.256635 4.198104 4.464611 0.000000 15 C 4.857192 2.977964 3.091298 5.351352 0.000000 16 C 3.797125 2.576125 3.378845 4.206254 1.488003 17 C 4.191499 3.674422 3.867635 3.808269 2.331895 18 C 5.358913 4.470725 3.907788 4.846553 2.279114 19 O 5.663292 4.123956 3.457221 5.644014 1.409511 20 H 3.642670 2.493276 4.047727 4.431845 2.251736 21 H 4.413447 4.412979 4.824342 3.699670 3.351413 22 O 6.308326 5.616081 4.720302 5.442369 3.406940 23 O 5.455306 3.138315 3.330741 6.292376 1.220534 16 17 18 19 20 16 C 0.000000 17 C 1.406638 0.000000 18 C 2.325560 1.489986 0.000000 19 O 2.357420 2.362253 1.408964 0.000000 20 H 1.093877 2.233461 3.348303 3.346763 0.000000 21 H 2.236105 1.095140 2.251822 3.347251 2.698937 22 O 3.533948 2.503285 1.220635 2.234970 4.533824 23 O 2.503435 3.540287 3.406985 2.235600 2.932850 21 22 23 21 H 0.000000 22 O 2.929210 0.000000 23 O 4.537470 4.439264 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840380 0.693813 1.433979 2 6 0 1.298336 1.354204 0.295326 3 6 0 2.415206 0.761665 -0.499516 4 6 0 2.396836 -0.759896 -0.529360 5 6 0 1.311804 -1.361466 0.297851 6 6 0 0.850610 -0.702844 1.434396 7 1 0 2.405896 1.162150 -1.544201 8 1 0 1.148288 2.440794 0.191505 9 1 0 0.333149 1.246529 2.239168 10 1 0 2.307962 -1.118752 -1.588246 11 1 0 3.383361 -1.143548 -0.144439 12 1 0 1.164654 -2.449233 0.195926 13 1 0 0.358008 -1.261421 2.244873 14 1 0 3.378748 1.110266 -0.031743 15 6 0 -1.472830 -1.137975 -0.242880 16 6 0 -0.283917 -0.703702 -1.025214 17 6 0 -0.274760 0.702906 -1.026155 18 6 0 -1.463167 1.141117 -0.241478 19 8 0 -2.149712 0.004509 0.229646 20 1 0 0.143356 -1.351511 -1.796154 21 1 0 0.141761 1.347402 -1.807479 22 8 0 -1.948039 2.223015 0.048945 23 8 0 -1.961770 -2.216226 0.053797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585463 0.8567574 0.6500584 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 468.5490986597 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004115 -0.000555 0.005433 Ang= 0.78 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) = -0.513823223993E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000867218 0.001146533 -0.000461687 2 6 0.000327472 -0.000342937 0.002257126 3 6 -0.003042325 0.000449168 -0.001179425 4 6 -0.000524994 -0.000582124 0.000023801 5 6 -0.000392625 0.000785653 0.000968078 6 6 0.000011605 -0.001368767 0.000474048 7 1 0.001483671 0.000786679 -0.001224725 8 1 0.000204451 0.000187469 -0.000243863 9 1 -0.000092066 0.000050576 0.000069506 10 1 0.000970901 -0.000399747 0.000329113 11 1 -0.000612866 -0.000548185 -0.000511196 12 1 0.000329982 0.000154856 -0.000028988 13 1 -0.000092339 0.000004983 -0.000088278 14 1 0.000034825 -0.000009616 -0.000063633 15 6 -0.000629813 0.000705030 0.000533031 16 6 0.002182953 -0.002012733 0.001259243 17 6 0.000571674 0.001001870 -0.001116246 18 6 -0.000168007 0.000612630 -0.000717547 19 8 0.000472822 0.000014295 -0.000374190 20 1 -0.000548936 0.000103341 -0.000693359 21 1 -0.001200760 -0.000845762 0.000525514 22 8 -0.000258297 -0.000036894 0.000276577 23 8 0.000105453 0.000143682 -0.000012899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042325 RMS 0.000838278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791913 RMS 0.000387575 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 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07564 -0.00455 0.00326 0.00762 0.01024 Eigenvalues --- 0.01133 0.01292 0.01362 0.01538 0.01671 Eigenvalues --- 0.01786 0.02286 0.02518 0.02604 0.02992 Eigenvalues --- 0.03096 0.03295 0.03466 0.03902 0.04366 Eigenvalues --- 0.04750 0.05041 0.05352 0.05606 0.05770 Eigenvalues --- 0.05972 0.06933 0.08370 0.09188 0.09714 Eigenvalues --- 0.10683 0.11129 0.11636 0.12138 0.15193 Eigenvalues --- 0.16103 0.16856 0.18331 0.22620 0.23481 Eigenvalues --- 0.24626 0.26306 0.27024 0.29876 0.31011 Eigenvalues --- 0.31567 0.32896 0.34305 0.35364 0.36358 Eigenvalues --- 0.36730 0.37034 0.38076 0.44990 0.48592 Eigenvalues --- 0.54212 0.57725 0.64910 0.67014 0.73700 Eigenvalues --- 0.88748 1.17755 1.18848 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D1 D65 1 0.45568 0.22448 0.19095 0.18851 0.18163 D11 D50 D45 D66 D59 1 -0.18028 -0.17473 0.17467 0.17292 -0.17096 RFO step: Lambda0=6.164551346D-06 Lambda=-4.62412371D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06250519 RMS(Int)= 0.00295336 Iteration 2 RMS(Cart)= 0.00322033 RMS(Int)= 0.00089000 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00088996 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 -0.00045 0.00000 0.00228 0.00258 2.63627 R2 2.63937 0.00102 0.00000 0.00435 0.00477 2.64414 R3 2.07965 0.00008 0.00000 0.00069 0.00069 2.08034 R4 2.82214 -0.00172 0.00000 -0.02733 -0.02726 2.79488 R5 2.08211 0.00027 0.00000 0.00683 0.00683 2.08894 R6 4.07284 0.00075 0.00000 -0.01513 -0.01469 4.05816 R7 2.87610 0.00111 0.00000 0.00302 0.00352 2.87961 R8 2.11433 0.00179 0.00000 0.03375 0.03354 2.14787 R9 2.12856 -0.00006 0.00000 -0.00171 -0.00171 2.12685 R10 2.81782 -0.00088 0.00000 -0.00278 -0.00305 2.81477 R11 2.11946 0.00104 0.00000 0.00948 0.01021 2.12967 R12 2.12843 -0.00037 0.00000 -0.00176 -0.00176 2.12667 R13 2.63087 -0.00047 0.00000 0.00298 0.00307 2.63394 R14 2.08323 -0.00015 0.00000 -0.00074 -0.00074 2.08248 R15 2.08002 0.00009 0.00000 -0.00021 -0.00021 2.07981 R16 4.32163 -0.00061 0.00000 -0.14754 -0.14861 4.17301 R17 4.13281 0.00022 0.00000 0.12133 0.12220 4.25501 R18 2.81192 0.00005 0.00000 0.00321 0.00320 2.81512 R19 2.66359 0.00012 0.00000 -0.00182 -0.00148 2.66211 R20 2.30648 -0.00017 0.00000 0.00015 0.00015 2.30663 R21 2.65816 0.00122 0.00000 0.02394 0.02266 2.68082 R22 2.06713 -0.00067 0.00000 -0.00859 -0.00910 2.05803 R23 2.81567 0.00037 0.00000 0.00140 0.00121 2.81687 R24 2.06952 -0.00144 0.00000 -0.01325 -0.01403 2.05548 R25 2.66256 -0.00033 0.00000 -0.00273 -0.00251 2.66005 R26 2.30667 -0.00007 0.00000 -0.00068 -0.00068 2.30598 A1 2.06198 0.00027 0.00000 0.00362 0.00318 2.06516 A2 2.10742 -0.00012 0.00000 -0.00118 -0.00093 2.10649 A3 2.10062 -0.00013 0.00000 -0.00120 -0.00102 2.09960 A4 2.08584 -0.00010 0.00000 0.01277 0.01233 2.09818 A5 2.09386 -0.00002 0.00000 -0.00854 -0.00847 2.08539 A6 1.68899 0.00027 0.00000 -0.00055 0.00016 1.68915 A7 2.02972 0.00013 0.00000 -0.00188 -0.00146 2.02826 A8 1.67058 -0.00004 0.00000 -0.01758 -0.01880 1.65179 A9 1.71211 -0.00025 0.00000 0.01241 0.01286 1.72497 A10 1.98021 0.00027 0.00000 0.01235 0.00944 1.98965 A11 1.92699 -0.00013 0.00000 -0.02080 -0.02084 1.90615 A12 1.87122 -0.00016 0.00000 0.01536 0.01644 1.88765 A13 1.91711 0.00004 0.00000 0.00557 0.00798 1.92510 A14 1.90485 -0.00009 0.00000 0.00628 0.00635 1.91120 A15 1.85886 0.00005 0.00000 -0.02037 -0.02129 1.83757 A16 1.98366 -0.00018 0.00000 -0.00892 -0.01087 1.97279 A17 1.91701 -0.00002 0.00000 0.01085 0.01357 1.93058 A18 1.89997 0.00052 0.00000 0.02091 0.02032 1.92029 A19 1.91454 0.00036 0.00000 0.01186 0.01081 1.92535 A20 1.88635 -0.00059 0.00000 -0.02548 -0.02444 1.86191 A21 1.85779 -0.00010 0.00000 -0.00991 -0.01026 1.84753 A22 2.09795 0.00017 0.00000 -0.00758 -0.00848 2.08947 A23 2.03076 -0.00035 0.00000 -0.00739 -0.00693 2.02383 A24 2.09216 0.00021 0.00000 0.00917 0.00955 2.10171 A25 2.06605 -0.00039 0.00000 -0.01037 -0.01103 2.05501 A26 2.09949 0.00012 0.00000 0.00169 0.00206 2.10155 A27 2.10516 0.00026 0.00000 0.00792 0.00818 2.11334 A28 1.71603 -0.00025 0.00000 0.06549 0.06487 1.78090 A29 1.77444 0.00003 0.00000 -0.06007 -0.06193 1.71250 A30 1.90011 0.00056 0.00000 0.00969 0.00931 1.90942 A31 2.35421 -0.00029 0.00000 -0.00655 -0.00667 2.34754 A32 2.02885 -0.00027 0.00000 -0.00337 -0.00350 2.02534 A33 1.87276 -0.00094 0.00000 -0.01682 -0.01661 1.85615 A34 2.10575 0.00035 0.00000 0.00113 0.00327 2.10902 A35 2.20085 0.00060 0.00000 0.00740 0.00499 2.20584 A36 1.88234 -0.00007 0.00000 -0.01456 -0.01569 1.86665 A37 1.74201 -0.00013 0.00000 0.02011 0.02078 1.76279 A38 1.55280 0.00011 0.00000 0.01775 0.01793 1.57073 A39 1.86351 0.00051 0.00000 0.00801 0.00851 1.87202 A40 2.20365 -0.00019 0.00000 -0.02321 -0.02404 2.17960 A41 2.10133 -0.00031 0.00000 0.00364 0.00372 2.10505 A42 1.90444 -0.00035 0.00000 -0.00443 -0.00497 1.89947 A43 2.35013 0.00027 0.00000 0.00451 0.00463 2.35476 A44 2.02850 0.00009 0.00000 0.00029 0.00041 2.02891 A45 1.88365 0.00023 0.00000 0.00342 0.00351 1.88716 A46 1.83028 -0.00033 0.00000 0.01562 0.01135 1.84162 A47 1.82011 0.00031 0.00000 -0.04125 -0.04355 1.77656 D1 -0.59755 0.00010 0.00000 0.01205 0.01261 -0.58494 D2 2.96189 0.00006 0.00000 0.00613 0.00642 2.96831 D3 1.15676 0.00019 0.00000 -0.00599 -0.00664 1.15012 D4 2.71709 -0.00003 0.00000 0.00410 0.00448 2.72157 D5 -0.00666 -0.00007 0.00000 -0.00181 -0.00171 -0.00836 D6 -1.81179 0.00006 0.00000 -0.01393 -0.01477 -1.82655 D7 -0.00433 -0.00006 0.00000 0.02375 0.02334 0.01901 D8 -2.97780 -0.00004 0.00000 0.02808 0.02773 -2.95007 D9 2.96492 0.00007 0.00000 0.03166 0.03144 2.99636 D10 -0.00855 0.00009 0.00000 0.03599 0.03583 0.02728 D11 0.60257 -0.00002 0.00000 -0.09249 -0.09287 0.50969 D12 2.76323 0.00013 0.00000 -0.09208 -0.09158 2.67165 D13 -1.50179 0.00003 0.00000 -0.11851 -0.11860 -1.62039 D14 -2.94195 -0.00001 0.00000 -0.08851 -0.08866 -3.03061 D15 -0.78129 0.00014 0.00000 -0.08810 -0.08737 -0.86866 D16 1.23688 0.00004 0.00000 -0.11454 -0.11439 1.12248 D17 -1.16228 -0.00029 0.00000 -0.08408 -0.08424 -1.24652 D18 0.99838 -0.00014 0.00000 -0.08367 -0.08295 0.91543 D19 3.01655 -0.00024 0.00000 -0.11010 -0.10997 2.90657 D20 -0.99754 -0.00035 0.00000 -0.06623 -0.06636 -1.06389 D21 0.94509 0.00013 0.00000 -0.05367 -0.05356 0.89154 D22 3.05163 -0.00017 0.00000 -0.04494 -0.04394 3.00769 D23 1.10891 -0.00042 0.00000 -0.05673 -0.05734 1.05157 D24 3.05154 0.00007 0.00000 -0.04417 -0.04454 3.00700 D25 -1.12511 -0.00024 0.00000 -0.03544 -0.03493 -1.16003 D26 -3.12105 -0.00034 0.00000 -0.06008 -0.06058 3.10156 D27 -1.17842 0.00015 0.00000 -0.04752 -0.04778 -1.22620 D28 0.92811 -0.00016 0.00000 -0.03880 -0.03816 0.88995 D29 -0.05288 -0.00016 0.00000 0.12758 0.12714 0.07425 D30 2.09926 0.00017 0.00000 0.14494 0.14377 2.24303 D31 -2.15615 0.00034 0.00000 0.15101 0.15108 -2.00507 D32 -2.21892 -0.00021 0.00000 0.14157 0.14148 -2.07745 D33 -0.06677 0.00012 0.00000 0.15893 0.15810 0.09133 D34 1.96100 0.00029 0.00000 0.16500 0.16541 2.12641 D35 2.03236 -0.00025 0.00000 0.15934 0.15897 2.19133 D36 -2.09868 0.00009 0.00000 0.17670 0.17559 -1.92308 D37 -0.07090 0.00025 0.00000 0.18277 0.18290 0.11200 D38 -0.60691 -0.00030 0.00000 0.06166 0.06331 -0.54359 D39 1.58976 -0.00002 0.00000 0.06667 0.06620 1.65597 D40 -2.63280 -0.00007 0.00000 0.06552 0.06581 -2.56699 D41 -0.52043 0.00002 0.00000 -0.10337 -0.10223 -0.62266 D42 2.99337 -0.00011 0.00000 -0.08877 -0.08805 2.90533 D43 -2.67393 -0.00010 0.00000 -0.12017 -0.12036 -2.79429 D44 0.83987 -0.00024 0.00000 -0.10557 -0.10618 0.73369 D45 1.59049 0.00015 0.00000 -0.10061 -0.10040 1.49009 D46 -1.17889 0.00002 0.00000 -0.08601 -0.08622 -1.26510 D47 -1.62682 0.00026 0.00000 0.09320 0.09271 -1.53411 D48 0.56537 0.00028 0.00000 0.09774 0.09619 0.66156 D49 2.60218 -0.00029 0.00000 0.06833 0.06727 2.66945 D50 0.57687 -0.00002 0.00000 0.02076 0.02044 0.59731 D51 -2.73341 -0.00006 0.00000 0.01579 0.01538 -2.71802 D52 -2.94999 0.00000 0.00000 0.00198 0.00190 -2.94809 D53 0.02291 -0.00004 0.00000 -0.00300 -0.00315 0.01976 D54 -0.32283 -0.00007 0.00000 -0.08495 -0.08586 -0.40869 D55 0.38907 0.00012 0.00000 -0.15021 -0.14809 0.24097 D56 -0.01382 0.00029 0.00000 -0.01435 -0.01460 -0.02842 D57 -2.70879 0.00013 0.00000 0.00062 0.00080 -2.70798 D58 3.12055 0.00001 0.00000 -0.05568 -0.05579 3.06476 D59 0.42558 -0.00014 0.00000 -0.04072 -0.04039 0.38520 D60 0.02276 -0.00027 0.00000 0.00930 0.00953 0.03230 D61 -3.11313 -0.00005 0.00000 0.04198 0.04225 -3.07087 D62 1.85847 -0.00013 0.00000 0.03341 0.03409 1.89256 D63 -0.00028 -0.00017 0.00000 0.01330 0.01360 0.01331 D64 -2.63952 -0.00014 0.00000 0.03377 0.03373 -2.60579 D65 -1.76098 -0.00008 0.00000 0.01478 0.01649 -1.74449 D66 2.66345 -0.00012 0.00000 -0.00534 -0.00400 2.65944 D67 0.02421 -0.00009 0.00000 0.01514 0.01613 0.04034 D68 -2.45124 -0.00005 0.00000 0.09006 0.09119 -2.36005 D69 1.22598 0.00019 0.00000 0.11492 0.11573 1.34171 D70 -1.94302 -0.00003 0.00000 -0.00276 -0.00246 -1.94548 D71 1.21597 -0.00015 0.00000 -0.03110 -0.03061 1.18536 D72 0.01433 0.00000 0.00000 -0.00819 -0.00849 0.00584 D73 -3.10986 -0.00011 0.00000 -0.03652 -0.03665 3.13668 D74 2.68902 0.00000 0.00000 -0.03663 -0.03730 2.65172 D75 -0.43517 -0.00012 0.00000 -0.06497 -0.06546 -0.50062 D76 0.66194 -0.00013 0.00000 0.04361 0.04380 0.70574 D77 -1.28464 -0.00007 0.00000 0.05449 0.05628 -1.22836 D78 2.42085 -0.00025 0.00000 0.07788 0.07922 2.50007 D79 -0.02300 0.00018 0.00000 -0.00081 -0.00072 -0.02372 D80 3.10479 0.00027 0.00000 0.02173 0.02157 3.12636 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.277423 0.001800 NO RMS Displacement 0.062840 0.001200 NO Predicted change in Energy=-1.804738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589321 2.430802 0.693380 2 6 0 0.661521 3.048192 0.673271 3 6 0 1.753357 2.546084 1.535351 4 6 0 1.671399 1.053923 1.833321 5 6 0 0.558817 0.375762 1.111581 6 6 0 -0.644362 1.049172 0.907571 7 1 0 2.753325 2.798453 1.057599 8 1 0 0.743706 4.100344 0.344379 9 1 0 -1.493276 2.982726 0.393110 10 1 0 2.652268 0.548909 1.603264 11 1 0 1.491243 0.889672 2.931980 12 1 0 0.590163 -0.725761 1.102833 13 1 0 -1.584668 0.498493 0.753076 14 1 0 1.731646 3.123836 2.500978 15 6 0 0.300121 0.104308 -1.649416 16 6 0 1.406514 0.694499 -0.845197 17 6 0 1.389156 2.089028 -1.104998 18 6 0 0.265033 2.349109 -2.048749 19 8 0 -0.377497 1.130285 -2.336965 20 1 0 2.276228 0.099241 -0.570752 21 1 0 2.264517 2.734600 -1.094938 22 8 0 -0.195987 3.342644 -2.586723 23 8 0 -0.093144 -1.031983 -1.859381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395056 0.000000 3 C 2.492056 1.478986 0.000000 4 C 2.882033 2.518468 1.523826 0.000000 5 C 2.390879 2.710083 2.513326 1.489514 0.000000 6 C 1.399218 2.399232 2.895498 2.493950 1.393823 7 H 3.382470 2.141430 1.136606 2.194468 3.269283 8 H 2.164747 1.105417 2.203073 3.515429 3.807269 9 H 1.100870 2.173919 3.469293 3.976135 3.394635 10 H 3.857111 3.327819 2.191201 1.126974 2.157376 11 H 3.422741 3.232556 2.182425 1.125383 2.108880 12 H 3.394514 3.798992 3.499294 2.206799 1.102003 13 H 2.174418 3.398926 3.993368 3.475256 2.176721 14 H 3.022350 2.119294 1.125480 2.175761 3.295128 15 C 3.419411 3.767219 4.268126 3.861558 2.786344 16 C 3.060281 2.898384 3.035733 2.715476 2.156191 17 C 2.695430 2.147484 2.704253 3.128070 2.921979 18 C 2.873302 2.838188 3.885831 4.327337 3.737392 19 O 3.304422 3.717452 4.641105 4.647052 3.652185 20 H 3.904558 3.584855 3.270489 2.656464 2.419960 21 H 3.381533 2.407177 2.686121 3.427998 3.652706 22 O 3.427133 3.383723 4.628816 5.316217 4.800997 23 O 4.330550 4.861243 5.266530 4.593547 3.351629 6 7 8 9 10 6 C 0.000000 7 H 3.824496 0.000000 8 H 3.399054 2.498434 0.000000 9 H 2.173466 4.302223 2.501106 0.000000 10 H 3.406174 2.316982 4.223753 4.957163 0.000000 11 H 2.946944 2.957972 4.190811 4.442306 1.797105 12 H 2.170844 4.135383 4.887751 4.312458 2.475377 13 H 1.100586 4.919423 4.308327 2.511839 4.321688 14 H 3.533921 1.798067 2.565251 3.855275 2.878139 15 C 2.884961 4.539224 4.487793 3.958973 4.038588 16 C 2.721044 3.140247 3.667995 3.895916 2.751011 17 C 3.044163 2.653501 2.561775 3.369189 3.361859 18 C 3.355096 4.005360 3.003834 3.075028 4.719831 19 O 3.256503 4.909979 4.155473 3.482787 5.004286 20 H 3.408468 3.188243 4.381200 4.842795 2.251655 21 H 3.913093 2.208264 2.499952 4.049304 3.493979 22 O 4.203706 4.719711 3.169936 3.269847 5.785629 23 O 3.505863 5.593157 5.647802 4.811649 4.693232 11 12 13 14 15 11 H 0.000000 12 H 2.601413 0.000000 13 H 3.789706 2.520122 0.000000 14 H 2.288022 4.251728 4.576628 0.000000 15 C 4.798412 2.889293 3.078925 5.328470 0.000000 16 C 3.783165 2.545267 3.397066 4.147804 1.489698 17 C 4.212608 3.665507 3.850437 3.767120 2.328411 18 C 5.333030 4.415088 3.833588 4.842642 2.280313 19 O 5.595701 4.026597 3.377096 5.641669 1.408729 20 H 3.675611 2.514822 4.101029 4.345143 2.251342 21 H 4.496419 4.428065 4.819912 3.655964 3.329374 22 O 6.270558 5.548222 4.601291 5.445030 3.407563 23 O 5.400018 3.055388 3.375194 6.293920 1.220615 16 17 18 19 20 16 C 0.000000 17 C 1.418629 0.000000 18 C 2.342915 1.490624 0.000000 19 O 2.366004 2.357540 1.407638 0.000000 20 H 1.089062 2.243116 3.360251 3.350346 0.000000 21 H 2.227230 1.087714 2.248621 3.331171 2.687011 22 O 3.551562 2.505941 1.220273 2.233799 4.549247 23 O 2.501657 3.536526 3.405281 2.232565 2.924750 21 22 23 21 H 0.000000 22 O 2.940956 0.000000 23 O 4.508890 4.435872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858922 0.774469 1.402749 2 6 0 1.322408 1.365348 0.227069 3 6 0 2.383024 0.709125 -0.567832 4 6 0 2.394944 -0.810155 -0.450821 5 6 0 1.267757 -1.340636 0.365690 6 6 0 0.818428 -0.622423 1.472494 7 1 0 2.281167 1.019998 -1.656343 8 1 0 1.210001 2.455850 0.085239 9 1 0 0.390897 1.383721 2.191216 10 1 0 2.396504 -1.286761 -1.472052 11 1 0 3.344040 -1.150735 0.048888 12 1 0 1.090015 -2.425919 0.295121 13 1 0 0.296794 -1.123920 2.301764 14 1 0 3.376336 1.119531 -0.233759 15 6 0 -1.445883 -1.147358 -0.236406 16 6 0 -0.257503 -0.717158 -1.025000 17 6 0 -0.279814 0.701224 -1.039229 18 6 0 -1.466270 1.132840 -0.246772 19 8 0 -2.131076 -0.010453 0.235266 20 1 0 0.168789 -1.364290 -1.790213 21 1 0 0.101901 1.321282 -1.847279 22 8 0 -1.950257 2.209342 0.063013 23 8 0 -1.947733 -2.226441 0.034943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559205 0.8646267 0.6554110 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 469.0885289594 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.013522 0.000366 0.000467 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507567794469E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.003284269 -0.005203042 0.000700010 2 6 -0.004771153 0.002777297 -0.007109484 3 6 0.015207812 -0.000625413 0.002904798 4 6 0.001799133 -0.000048121 0.000041592 5 6 0.003999165 -0.002259304 -0.004052609 6 6 -0.000519358 0.006339479 -0.001528077 7 1 -0.005732576 -0.003236165 0.003516638 8 1 0.000058257 -0.001518368 -0.000079564 9 1 0.000251858 -0.000128388 -0.000098798 10 1 -0.002431361 0.002489565 -0.000408908 11 1 0.000482301 0.001930302 0.001054405 12 1 -0.001064582 -0.000480090 0.000255119 13 1 0.000274703 0.000074642 0.000569952 14 1 -0.000989807 -0.000831396 0.000884363 15 6 0.003419717 -0.001032959 -0.002160025 16 6 -0.009018443 0.007508347 -0.001765108 17 6 -0.001505576 -0.005958859 0.003475088 18 6 0.000748733 -0.001754564 0.003274587 19 8 -0.000211514 -0.000295978 -0.000528586 20 1 0.001726898 -0.000665208 0.000352704 21 1 0.002531458 0.003232110 0.000082644 22 8 0.000483077 0.000391908 -0.000625988 23 8 -0.001454475 -0.000705795 0.001245247 ------------------------------------------------------------------- Cartesian Forces: Max 0.015207812 RMS 0.003342748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007723618 RMS 0.001502641 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 24 29 30 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07691 -0.00125 0.00115 0.00637 0.00770 Eigenvalues --- 0.01060 0.01295 0.01337 0.01535 0.01681 Eigenvalues --- 0.01759 0.02323 0.02526 0.02606 0.02992 Eigenvalues --- 0.03069 0.03337 0.03457 0.03914 0.04347 Eigenvalues --- 0.04776 0.05035 0.05397 0.05685 0.05819 Eigenvalues --- 0.06018 0.06840 0.08394 0.09190 0.09688 Eigenvalues --- 0.10687 0.11114 0.11640 0.12168 0.15226 Eigenvalues --- 0.16235 0.16875 0.18320 0.22601 0.23938 Eigenvalues --- 0.25731 0.26319 0.26929 0.29904 0.31192 Eigenvalues --- 0.31410 0.32748 0.34243 0.35310 0.36359 Eigenvalues --- 0.36725 0.37133 0.38130 0.45089 0.48661 Eigenvalues --- 0.53538 0.57876 0.65024 0.66304 0.73689 Eigenvalues --- 0.87816 1.17755 1.18851 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D1 D65 1 0.47137 0.20671 0.19659 0.18854 0.18100 D45 D11 D50 D66 D4 1 0.17879 -0.17322 -0.17172 0.17047 0.16596 RFO step: Lambda0=1.496822327D-04 Lambda=-1.80427990D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.06812067 RMS(Int)= 0.00478390 Iteration 2 RMS(Cart)= 0.00484731 RMS(Int)= 0.00089098 Iteration 3 RMS(Cart)= 0.00004615 RMS(Int)= 0.00088975 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63627 0.00122 0.00000 -0.00796 -0.00770 2.62857 R2 2.64414 -0.00458 0.00000 0.00138 0.00137 2.64551 R3 2.08034 -0.00024 0.00000 -0.00030 -0.00030 2.08004 R4 2.79488 0.00772 0.00000 -0.00396 -0.00528 2.78960 R5 2.08894 -0.00142 0.00000 -0.00029 -0.00029 2.08865 R6 4.05816 -0.00407 0.00000 0.10862 0.10833 4.16649 R7 2.87961 -0.00373 0.00000 0.00345 0.00338 2.88299 R8 2.14787 -0.00698 0.00000 -0.01069 -0.01196 2.13591 R9 2.12685 0.00035 0.00000 -0.00037 -0.00037 2.12648 R10 2.81477 0.00166 0.00000 0.01642 0.01613 2.83090 R11 2.12967 -0.00391 0.00000 -0.00380 -0.00346 2.12621 R12 2.12667 0.00067 0.00000 -0.00232 -0.00232 2.12434 R13 2.63394 0.00300 0.00000 0.00341 0.00314 2.63708 R14 2.08248 0.00045 0.00000 0.00115 0.00115 2.08363 R15 2.07981 -0.00035 0.00000 -0.00041 -0.00041 2.07939 R16 4.17301 0.00164 0.00000 -0.17424 -0.17459 3.99842 R17 4.25501 -0.00058 0.00000 0.10468 0.10629 4.36130 R18 2.81512 -0.00089 0.00000 0.01284 0.01304 2.82816 R19 2.66211 -0.00058 0.00000 -0.00384 -0.00378 2.65833 R20 2.30663 0.00091 0.00000 -0.00097 -0.00097 2.30566 R21 2.68082 -0.00567 0.00000 -0.00548 -0.00535 2.67547 R22 2.05803 0.00215 0.00000 0.00699 0.00732 2.06534 R23 2.81687 -0.00167 0.00000 -0.01149 -0.01165 2.80522 R24 2.05548 0.00401 0.00000 0.01156 0.01231 2.06779 R25 2.66005 0.00069 0.00000 0.00455 0.00441 2.66446 R26 2.30598 0.00041 0.00000 0.00010 0.00010 2.30608 A1 2.06516 -0.00158 0.00000 0.00389 0.00412 2.06928 A2 2.10649 0.00075 0.00000 -0.00011 -0.00017 2.10632 A3 2.09960 0.00076 0.00000 -0.00416 -0.00436 2.09525 A4 2.09818 0.00072 0.00000 0.00226 0.00208 2.10026 A5 2.08539 0.00037 0.00000 0.00551 0.00422 2.08961 A6 1.68915 -0.00130 0.00000 -0.00806 -0.00768 1.68146 A7 2.02826 -0.00083 0.00000 0.02096 0.01957 2.04783 A8 1.65179 -0.00018 0.00000 -0.02405 -0.02509 1.62669 A9 1.72497 0.00087 0.00000 -0.04040 -0.03949 1.68548 A10 1.98965 -0.00107 0.00000 -0.00233 -0.00235 1.98730 A11 1.90615 0.00055 0.00000 0.01463 0.01458 1.92073 A12 1.88765 0.00035 0.00000 -0.00660 -0.00698 1.88067 A13 1.92510 -0.00016 0.00000 -0.01981 -0.02050 1.90460 A14 1.91120 -0.00002 0.00000 -0.00470 -0.00378 1.90742 A15 1.83757 0.00049 0.00000 0.02097 0.02106 1.85863 A16 1.97279 0.00029 0.00000 0.00466 0.00483 1.97762 A17 1.93058 0.00005 0.00000 -0.01764 -0.01841 1.91217 A18 1.92029 -0.00168 0.00000 -0.00798 -0.00779 1.91251 A19 1.92535 -0.00101 0.00000 -0.00899 -0.00937 1.91598 A20 1.86191 0.00181 0.00000 0.02014 0.01991 1.88182 A21 1.84753 0.00060 0.00000 0.01160 0.01233 1.85987 A22 2.08947 -0.00037 0.00000 -0.01072 -0.01086 2.07861 A23 2.02383 0.00091 0.00000 0.00940 0.00899 2.03282 A24 2.10171 -0.00078 0.00000 -0.01086 -0.01084 2.09087 A25 2.05501 0.00190 0.00000 0.00264 0.00230 2.05731 A26 2.10155 -0.00077 0.00000 0.00306 0.00313 2.10468 A27 2.11334 -0.00109 0.00000 -0.00329 -0.00321 2.11014 A28 1.78090 0.00037 0.00000 -0.00334 -0.00409 1.77681 A29 1.71250 -0.00130 0.00000 0.01662 0.01535 1.72786 A30 1.90942 -0.00164 0.00000 -0.00236 -0.00363 1.90579 A31 2.34754 0.00090 0.00000 0.00119 -0.00001 2.34753 A32 2.02534 0.00079 0.00000 0.00475 0.00353 2.02887 A33 1.85615 0.00308 0.00000 -0.00187 -0.00330 1.85285 A34 2.10902 -0.00136 0.00000 -0.01143 -0.01206 2.09696 A35 2.20584 -0.00195 0.00000 -0.02419 -0.02505 2.18080 A36 1.86665 0.00040 0.00000 -0.00249 -0.00319 1.86346 A37 1.76279 0.00016 0.00000 0.01938 0.01857 1.78137 A38 1.57073 -0.00073 0.00000 -0.08277 -0.08071 1.49002 A39 1.87202 -0.00139 0.00000 0.00504 0.00524 1.87726 A40 2.17960 0.00088 0.00000 0.03806 0.03600 2.21560 A41 2.10505 0.00071 0.00000 -0.00463 -0.00578 2.09927 A42 1.89947 0.00117 0.00000 0.00105 0.00020 1.89968 A43 2.35476 -0.00089 0.00000 0.00153 0.00159 2.35635 A44 2.02891 -0.00027 0.00000 -0.00223 -0.00216 2.02676 A45 1.88716 -0.00123 0.00000 0.00102 0.00043 1.88759 A46 1.84162 0.00143 0.00000 -0.06905 -0.07080 1.77082 A47 1.77656 -0.00027 0.00000 0.10811 0.10829 1.88485 D1 -0.58494 0.00005 0.00000 0.00020 0.00003 -0.58491 D2 2.96831 -0.00048 0.00000 -0.08366 -0.08380 2.88451 D3 1.15012 -0.00080 0.00000 -0.03254 -0.03372 1.11641 D4 2.72157 0.00040 0.00000 0.00312 0.00321 2.72477 D5 -0.00836 -0.00013 0.00000 -0.08074 -0.08062 -0.08898 D6 -1.82655 -0.00045 0.00000 -0.02963 -0.03054 -1.85709 D7 0.01901 0.00014 0.00000 -0.00553 -0.00585 0.01315 D8 -2.95007 -0.00003 0.00000 -0.02069 -0.02055 -2.97062 D9 2.99636 -0.00021 0.00000 -0.00804 -0.00861 2.98775 D10 0.02728 -0.00038 0.00000 -0.02320 -0.02331 0.00397 D11 0.50969 -0.00032 0.00000 0.00192 0.00234 0.51204 D12 2.67165 -0.00088 0.00000 -0.01443 -0.01501 2.65663 D13 -1.62039 0.00016 0.00000 0.01431 0.01374 -1.60665 D14 -3.03061 0.00045 0.00000 0.07979 0.08085 -2.94976 D15 -0.86866 -0.00011 0.00000 0.06345 0.06350 -0.80516 D16 1.12248 0.00093 0.00000 0.09219 0.09225 1.21473 D17 -1.24652 0.00118 0.00000 0.02555 0.02616 -1.22037 D18 0.91543 0.00062 0.00000 0.00921 0.00880 0.92423 D19 2.90657 0.00166 0.00000 0.03794 0.03755 2.94413 D20 -1.06389 0.00139 0.00000 0.07482 0.07512 -0.98878 D21 0.89154 0.00006 0.00000 0.08742 0.08743 0.97896 D22 3.00769 0.00064 0.00000 0.06614 0.06566 3.07335 D23 1.05157 0.00187 0.00000 0.07126 0.07168 1.12325 D24 3.00700 0.00054 0.00000 0.08386 0.08399 3.09099 D25 -1.16003 0.00112 0.00000 0.06258 0.06223 -1.09781 D26 3.10156 0.00113 0.00000 0.08060 0.08104 -3.10059 D27 -1.22620 -0.00020 0.00000 0.09320 0.09335 -1.13284 D28 0.88995 0.00038 0.00000 0.07191 0.07159 0.96154 D29 0.07425 0.00109 0.00000 -0.00196 -0.00234 0.07191 D30 2.24303 0.00003 0.00000 -0.02393 -0.02504 2.21799 D31 -2.00507 -0.00023 0.00000 -0.02506 -0.02542 -2.03049 D32 -2.07745 0.00128 0.00000 -0.00417 -0.00403 -2.08148 D33 0.09133 0.00021 0.00000 -0.02614 -0.02672 0.06460 D34 2.12641 -0.00004 0.00000 -0.02727 -0.02711 2.09930 D35 2.19133 0.00080 0.00000 -0.01554 -0.01566 2.17567 D36 -1.92308 -0.00027 0.00000 -0.03751 -0.03835 -1.96144 D37 0.11200 -0.00053 0.00000 -0.03864 -0.03874 0.07326 D38 -0.54359 0.00117 0.00000 -0.02812 -0.02999 -0.57359 D39 1.65597 0.00008 0.00000 -0.03455 -0.03710 1.61886 D40 -2.56699 0.00025 0.00000 -0.03830 -0.04034 -2.60733 D41 -0.62266 -0.00036 0.00000 0.00454 0.00437 -0.61829 D42 2.90533 0.00046 0.00000 0.03977 0.03957 2.94489 D43 -2.79429 0.00013 0.00000 0.03120 0.03203 -2.76227 D44 0.73369 0.00095 0.00000 0.06643 0.06722 0.80092 D45 1.49009 -0.00106 0.00000 0.01107 0.01134 1.50143 D46 -1.26510 -0.00024 0.00000 0.04630 0.04654 -1.21857 D47 -1.53411 -0.00131 0.00000 -0.07012 -0.06951 -1.60362 D48 0.66156 -0.00162 0.00000 -0.08350 -0.08300 0.57856 D49 2.66945 0.00033 0.00000 -0.05799 -0.05754 2.61191 D50 0.59731 0.00034 0.00000 -0.00101 -0.00066 0.59666 D51 -2.71802 0.00055 0.00000 0.01493 0.01476 -2.70327 D52 -2.94809 -0.00013 0.00000 -0.03333 -0.03263 -2.98072 D53 0.01976 0.00008 0.00000 -0.01740 -0.01722 0.00254 D54 -0.40869 0.00010 0.00000 -0.00160 -0.00024 -0.40893 D55 0.24097 -0.00020 0.00000 0.08439 0.08279 0.32377 D56 -0.02842 -0.00049 0.00000 0.08359 0.08310 0.05467 D57 -2.70798 0.00037 0.00000 0.16144 0.16045 -2.54754 D58 3.06476 0.00073 0.00000 0.18269 0.18278 -3.03565 D59 0.38520 0.00159 0.00000 0.26054 0.26013 0.64533 D60 0.03230 0.00016 0.00000 -0.08173 -0.08146 -0.04916 D61 -3.07087 -0.00083 0.00000 -0.16031 -0.16065 3.05167 D62 1.89256 0.00030 0.00000 -0.02870 -0.02934 1.86322 D63 0.01331 0.00053 0.00000 -0.05162 -0.05117 -0.03786 D64 -2.60579 0.00007 0.00000 -0.12095 -0.12192 -2.72771 D65 -1.74449 -0.00029 0.00000 -0.10724 -0.10653 -1.85103 D66 2.65944 -0.00006 0.00000 -0.13016 -0.12836 2.53108 D67 0.04034 -0.00053 0.00000 -0.19949 -0.19911 -0.15877 D68 -2.36005 -0.00029 0.00000 -0.10778 -0.10722 -2.46727 D69 1.34171 -0.00068 0.00000 -0.02057 -0.02156 1.32015 D70 -1.94548 -0.00044 0.00000 -0.00304 -0.00246 -1.94794 D71 1.18536 0.00011 0.00000 0.04017 0.04113 1.22649 D72 0.00584 -0.00040 0.00000 0.00390 0.00364 0.00948 D73 3.13668 0.00015 0.00000 0.04711 0.04723 -3.09927 D74 2.65172 0.00014 0.00000 0.08484 0.08347 2.73519 D75 -0.50062 0.00069 0.00000 0.12805 0.12706 -0.37356 D76 0.70574 0.00093 0.00000 -0.00395 -0.00195 0.70379 D77 -1.22836 0.00075 0.00000 0.05079 0.05531 -1.17304 D78 2.50007 0.00077 0.00000 -0.03213 -0.02866 2.47142 D79 -0.02372 0.00010 0.00000 0.04864 0.04896 0.02524 D80 3.12636 -0.00032 0.00000 0.01450 0.01461 3.14098 Item Value Threshold Converged? Maximum Force 0.007724 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.404725 0.001800 NO RMS Displacement 0.070053 0.001200 NO Predicted change in Energy=-1.289000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606632 2.399043 0.724650 2 6 0 0.620266 3.054169 0.705783 3 6 0 1.732482 2.578652 1.551951 4 6 0 1.701157 1.078318 1.826750 5 6 0 0.600647 0.365788 1.101952 6 6 0 -0.622280 1.012903 0.920119 7 1 0 2.722573 2.847688 1.077757 8 1 0 0.684337 4.086601 0.316435 9 1 0 -1.528827 2.925160 0.434267 10 1 0 2.693601 0.624424 1.552932 11 1 0 1.559970 0.899851 2.927631 12 1 0 0.642248 -0.736030 1.106094 13 1 0 -1.550647 0.438444 0.782493 14 1 0 1.683756 3.136401 2.528067 15 6 0 0.232518 0.123155 -1.665804 16 6 0 1.360687 0.663168 -0.843959 17 6 0 1.401899 2.055422 -1.097753 18 6 0 0.350617 2.359102 -2.100846 19 8 0 -0.319977 1.164305 -2.433682 20 1 0 2.232617 0.039396 -0.631476 21 1 0 2.264121 2.719458 -0.983867 22 8 0 -0.017056 3.363326 -2.688675 23 8 0 -0.307316 -0.966404 -1.766245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390980 0.000000 3 C 2.487597 1.476191 0.000000 4 C 2.878338 2.515726 1.525614 0.000000 5 C 2.394578 2.717485 2.525929 1.498050 0.000000 6 C 1.399942 2.399298 2.897531 2.494918 1.395482 7 H 3.377806 2.144923 1.130275 2.175994 3.265422 8 H 2.163583 1.105266 2.213372 3.516353 3.803746 9 H 1.100711 2.170015 3.464884 3.972736 3.395710 10 H 3.837560 3.304549 2.177788 1.125141 2.156556 11 H 3.434365 3.234306 2.177298 1.124155 2.130406 12 H 3.396158 3.811344 3.517744 2.220922 1.102612 13 H 2.176801 3.400113 3.993931 3.474786 2.176096 14 H 3.006972 2.111514 1.125282 2.174363 3.298973 15 C 3.405600 3.790200 4.316631 3.907322 2.802653 16 C 3.056819 2.943945 3.089935 2.724143 2.110134 17 C 2.733756 2.204810 2.721026 3.097903 2.887139 18 C 2.983513 2.903962 3.911609 4.346306 3.780705 19 O 3.403206 3.783106 4.700877 4.716318 3.739771 20 H 3.932982 3.671075 3.386047 2.721155 2.403047 21 H 3.356027 2.381010 2.594772 3.303004 3.557745 22 O 3.595584 3.467579 4.653977 5.344396 4.871924 23 O 4.197665 4.810025 5.266747 4.596136 3.290242 6 7 8 9 10 6 C 0.000000 7 H 3.818288 0.000000 8 H 3.394010 2.503782 0.000000 9 H 2.171315 4.300521 2.502184 0.000000 10 H 3.398004 2.273661 4.189599 4.936972 0.000000 11 H 2.967339 2.927071 4.211941 4.456389 1.802991 12 H 2.166191 4.143862 4.887034 4.309203 2.501710 13 H 1.100368 4.914473 4.303651 2.511075 4.317615 14 H 3.523144 1.807179 2.606345 3.840483 2.877622 15 C 2.865192 4.598976 4.454471 3.919677 4.082703 16 C 2.677021 3.212453 3.677480 3.885841 2.742854 17 C 3.042360 2.665465 2.576918 3.419457 3.277557 18 C 3.447464 3.996050 2.989795 3.206171 4.674268 19 O 3.370800 4.941771 4.136618 3.575900 5.026552 20 H 3.391991 3.323859 4.435716 4.859208 2.307900 21 H 3.856009 2.115873 2.460809 4.054611 3.317977 22 O 4.349043 4.685879 3.169505 3.497171 5.730661 23 O 3.351628 5.640556 5.554619 4.634503 4.749018 11 12 13 14 15 11 H 0.000000 12 H 2.614636 0.000000 13 H 3.806632 2.508564 0.000000 14 H 2.275330 4.254700 4.559316 0.000000 15 C 4.844071 2.930784 3.045200 5.364168 0.000000 16 C 3.784260 2.505317 3.342411 4.194260 1.496599 17 C 4.190948 3.636787 3.855836 3.794012 2.328904 18 C 5.373782 4.466470 3.951883 4.879374 2.280936 19 O 5.687514 4.131242 3.519262 5.702900 1.406727 20 H 3.722913 2.479861 4.058526 4.458184 2.253274 21 H 4.371112 4.351874 4.782835 3.583901 3.366488 22 O 6.332346 5.624915 4.791226 5.491689 3.406943 23 O 5.385364 3.033986 3.164734 6.264064 1.220102 16 17 18 19 20 16 C 0.000000 17 C 1.415798 0.000000 18 C 2.340128 1.484457 0.000000 19 O 2.367064 2.354497 1.409970 0.000000 20 H 1.092933 2.229769 3.328965 3.321010 0.000000 21 H 2.250355 1.094230 2.244771 3.346346 2.703314 22 O 3.548522 2.501016 1.220325 2.234385 4.510167 23 O 2.507658 3.535496 3.406438 2.232835 2.958140 21 22 23 21 H 0.000000 22 O 2.919709 0.000000 23 O 4.561796 4.436405 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877392 0.631569 1.480894 2 6 0 1.313897 1.365828 0.383100 3 6 0 2.378006 0.836548 -0.492499 4 6 0 2.421651 -0.686987 -0.559081 5 6 0 1.312002 -1.345606 0.201873 6 6 0 0.866461 -0.765392 1.390239 7 1 0 2.260773 1.249706 -1.538003 8 1 0 1.107249 2.450398 0.331930 9 1 0 0.401839 1.131999 2.338206 10 1 0 2.394851 -1.017962 -1.634107 11 1 0 3.395462 -1.054853 -0.134709 12 1 0 1.176438 -2.427158 0.035679 13 1 0 0.381775 -1.373283 2.168928 14 1 0 3.362799 1.220062 -0.106026 15 6 0 -1.446104 -1.151874 -0.256577 16 6 0 -0.260313 -0.677070 -1.036492 17 6 0 -0.296068 0.737373 -0.985930 18 6 0 -1.514064 1.127923 -0.232558 19 8 0 -2.192205 -0.039613 0.173646 20 1 0 0.113256 -1.264208 -1.879236 21 1 0 0.158899 1.432633 -1.697939 22 8 0 -2.040269 2.187104 0.068169 23 8 0 -1.851338 -2.245141 0.102868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590515 0.8517059 0.6471755 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 468.1585390229 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 -0.027278 -0.002788 -0.011624 Ang= -3.41 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) = -0.501362194269E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.003550230 -0.004910384 -0.000658066 2 6 -0.005540829 0.001680850 -0.010550826 3 6 0.011053094 -0.003358912 0.004309843 4 6 -0.000898125 -0.002034331 -0.004445876 5 6 0.005000803 0.001317203 0.000595244 6 6 -0.000666302 0.006227181 0.001236288 7 1 -0.003050190 0.000067595 0.002775911 8 1 0.000040551 -0.000976424 0.002598917 9 1 0.000050565 -0.000021683 -0.000287347 10 1 -0.001657844 0.000463254 0.000483892 11 1 -0.000549242 0.000322364 0.000112011 12 1 0.000217682 0.000063541 0.000673692 13 1 0.000122855 0.000200295 -0.000225105 14 1 0.000267093 -0.000158695 0.000692921 15 6 0.000407376 0.001672265 0.003452892 16 6 -0.002848483 0.006412218 -0.004247212 17 6 0.000908071 -0.000340147 0.004566429 18 6 0.001536446 -0.002308418 0.000466894 19 8 -0.001531436 -0.000071102 0.000474650 20 1 -0.000310019 -0.000748845 0.002309185 21 1 0.000283567 -0.002508423 -0.002574587 22 8 -0.000601065 0.000652565 0.000304047 23 8 0.001315660 -0.001641967 -0.002063796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011053094 RMS 0.002946822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008294173 RMS 0.001265859 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 30 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 --- -0.07699 -0.00300 0.00347 0.00723 0.00946 Eigenvalues --- 0.01065 0.01294 0.01356 0.01572 0.01720 Eigenvalues --- 0.01756 0.02317 0.02514 0.02618 0.02987 Eigenvalues --- 0.03083 0.03329 0.03465 0.03938 0.04332 Eigenvalues --- 0.04752 0.05055 0.05402 0.05708 0.05781 Eigenvalues --- 0.06036 0.06839 0.08431 0.09191 0.09693 Eigenvalues --- 0.10690 0.11146 0.11604 0.12156 0.15251 Eigenvalues --- 0.16268 0.16857 0.18361 0.22600 0.23970 Eigenvalues --- 0.25847 0.26397 0.27013 0.29907 0.31089 Eigenvalues --- 0.31474 0.32861 0.34333 0.35329 0.36354 Eigenvalues --- 0.36717 0.37128 0.38121 0.45114 0.48680 Eigenvalues --- 0.53837 0.58013 0.65080 0.66563 0.73700 Eigenvalues --- 0.88111 1.17755 1.18855 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D1 D65 1 0.46287 0.20530 0.19328 0.18876 0.18853 D66 D45 D11 D50 D4 1 0.17838 0.17647 -0.17474 -0.17150 0.16715 RFO step: Lambda0=6.276596200D-05 Lambda=-4.08207528D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06178860 RMS(Int)= 0.00399578 Iteration 2 RMS(Cart)= 0.00386808 RMS(Int)= 0.00149709 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00149701 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00149701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62857 0.00133 0.00000 0.00205 0.00256 2.63113 R2 2.64551 -0.00474 0.00000 -0.01277 -0.01186 2.63365 R3 2.08004 0.00002 0.00000 -0.00037 -0.00037 2.07967 R4 2.78960 0.00829 0.00000 0.06212 0.06061 2.85020 R5 2.08865 -0.00183 0.00000 -0.01468 -0.01468 2.07397 R6 4.16649 -0.00345 0.00000 -0.01610 -0.01553 4.15096 R7 2.88299 -0.00242 0.00000 -0.01438 -0.01422 2.86878 R8 2.13591 -0.00357 0.00000 -0.02198 -0.02139 2.11452 R9 2.12648 0.00051 0.00000 0.00260 0.00260 2.12908 R10 2.83090 -0.00386 0.00000 -0.03134 -0.03131 2.79959 R11 2.12621 -0.00223 0.00000 -0.00918 -0.00878 2.11743 R12 2.12434 0.00013 0.00000 0.00254 0.00254 2.12688 R13 2.63708 0.00295 0.00000 -0.00103 -0.00071 2.63637 R14 2.08363 -0.00005 0.00000 -0.00007 -0.00007 2.08356 R15 2.07939 -0.00018 0.00000 0.00106 0.00106 2.08045 R16 3.99842 0.00207 0.00000 0.18348 0.18408 4.18250 R17 4.36130 -0.00111 0.00000 -0.07653 -0.07691 4.28439 R18 2.82816 -0.00177 0.00000 -0.01353 -0.01362 2.81454 R19 2.65833 -0.00052 0.00000 -0.00100 -0.00074 2.65759 R20 2.30566 0.00105 0.00000 0.00152 0.00152 2.30718 R21 2.67547 -0.00465 0.00000 -0.01490 -0.01624 2.65923 R22 2.06534 0.00073 0.00000 0.00520 0.00426 2.06961 R23 2.80522 -0.00066 0.00000 0.00188 0.00179 2.80700 R24 2.06779 -0.00073 0.00000 -0.01158 -0.01231 2.05548 R25 2.66446 0.00007 0.00000 0.00081 0.00108 2.66553 R26 2.30608 0.00057 0.00000 0.00105 0.00105 2.30713 A1 2.06928 -0.00193 0.00000 -0.01410 -0.01512 2.05415 A2 2.10632 0.00085 0.00000 0.00238 0.00290 2.10922 A3 2.09525 0.00110 0.00000 0.01396 0.01442 2.10967 A4 2.10026 0.00032 0.00000 -0.00792 -0.00823 2.09203 A5 2.08961 0.00034 0.00000 0.01384 0.01338 2.10299 A6 1.68146 0.00008 0.00000 0.01190 0.01354 1.69500 A7 2.04783 -0.00075 0.00000 -0.02185 -0.02241 2.02542 A8 1.62669 -0.00075 0.00000 0.00968 0.00664 1.63333 A9 1.68548 0.00093 0.00000 0.02751 0.02861 1.71408 A10 1.98730 -0.00121 0.00000 -0.00949 -0.01251 1.97479 A11 1.92073 0.00001 0.00000 -0.00462 -0.00692 1.91380 A12 1.88067 0.00052 0.00000 -0.00087 0.00087 1.88154 A13 1.90460 0.00062 0.00000 0.02485 0.02882 1.93342 A14 1.90742 0.00020 0.00000 0.00028 0.00029 1.90772 A15 1.85863 -0.00006 0.00000 -0.01080 -0.01117 1.84746 A16 1.97762 0.00010 0.00000 0.00622 0.00267 1.98028 A17 1.91217 0.00018 0.00000 0.00312 0.00558 1.91775 A18 1.91251 -0.00046 0.00000 -0.00134 -0.00143 1.91108 A19 1.91598 0.00003 0.00000 0.02516 0.02465 1.94062 A20 1.88182 0.00007 0.00000 -0.03290 -0.03115 1.85067 A21 1.85987 0.00006 0.00000 -0.00125 -0.00170 1.85817 A22 2.07861 0.00134 0.00000 0.03303 0.03252 2.11113 A23 2.03282 -0.00131 0.00000 -0.02610 -0.02600 2.00682 A24 2.09087 -0.00016 0.00000 -0.00288 -0.00218 2.08868 A25 2.05731 0.00157 0.00000 0.00911 0.00782 2.06513 A26 2.10468 -0.00100 0.00000 -0.00571 -0.00518 2.09951 A27 2.11014 -0.00061 0.00000 -0.00650 -0.00603 2.10410 A28 1.77681 -0.00028 0.00000 -0.04879 -0.05392 1.72288 A29 1.72786 -0.00084 0.00000 0.01656 0.01452 1.74238 A30 1.90579 -0.00009 0.00000 0.00022 -0.00094 1.90485 A31 2.34753 0.00001 0.00000 0.00062 -0.00025 2.34729 A32 2.02887 0.00011 0.00000 0.00255 0.00167 2.03054 A33 1.85285 0.00159 0.00000 0.01282 0.01347 1.86633 A34 2.09696 -0.00146 0.00000 -0.02531 -0.02436 2.07259 A35 2.18080 -0.00006 0.00000 0.03066 0.02873 2.20953 A36 1.86346 0.00031 0.00000 0.01306 0.01209 1.87555 A37 1.78137 -0.00098 0.00000 -0.07419 -0.07333 1.70803 A38 1.49002 0.00079 0.00000 0.05411 0.05385 1.54387 A39 1.87726 -0.00059 0.00000 -0.00953 -0.00979 1.86747 A40 2.21560 -0.00020 0.00000 -0.01498 -0.01763 2.19797 A41 2.09927 0.00072 0.00000 0.02450 0.02778 2.12705 A42 1.89968 0.00062 0.00000 0.00608 0.00564 1.90531 A43 2.35635 -0.00039 0.00000 -0.00203 -0.00220 2.35415 A44 2.02676 -0.00023 0.00000 -0.00294 -0.00310 2.02366 A45 1.88759 -0.00148 0.00000 -0.00731 -0.00706 1.88053 A46 1.77082 0.00078 0.00000 -0.00785 -0.01408 1.75674 A47 1.88485 0.00013 0.00000 0.02016 0.01240 1.89725 D1 -0.58491 0.00083 0.00000 0.00689 0.00800 -0.57692 D2 2.88451 0.00126 0.00000 0.06659 0.06788 2.95240 D3 1.11641 0.00005 0.00000 0.02396 0.02229 1.13870 D4 2.72477 0.00053 0.00000 -0.00955 -0.00877 2.71600 D5 -0.08898 0.00097 0.00000 0.05015 0.05111 -0.03787 D6 -1.85709 -0.00025 0.00000 0.00752 0.00552 -1.85157 D7 0.01315 -0.00013 0.00000 -0.04480 -0.04564 -0.03249 D8 -2.97062 0.00018 0.00000 -0.02233 -0.02267 -2.99329 D9 2.98775 0.00014 0.00000 -0.02959 -0.03001 2.95774 D10 0.00397 0.00045 0.00000 -0.00713 -0.00704 -0.00307 D11 0.51204 0.00006 0.00000 0.10123 0.10080 0.61284 D12 2.65663 0.00000 0.00000 0.12340 0.12420 2.78083 D13 -1.60665 0.00022 0.00000 0.10761 0.10780 -1.49885 D14 -2.94976 -0.00017 0.00000 0.04938 0.04993 -2.89983 D15 -0.80516 -0.00024 0.00000 0.07156 0.07333 -0.73184 D16 1.21473 -0.00001 0.00000 0.05577 0.05693 1.27166 D17 -1.22037 0.00038 0.00000 0.08269 0.08235 -1.13802 D18 0.92423 0.00031 0.00000 0.10487 0.10575 1.02998 D19 2.94413 0.00054 0.00000 0.08908 0.08935 3.03348 D20 -0.98878 0.00077 0.00000 0.06579 0.06676 -0.92202 D21 0.97896 -0.00018 0.00000 0.02906 0.03039 1.00935 D22 3.07335 0.00069 0.00000 0.06273 0.06480 3.13815 D23 1.12325 0.00099 0.00000 0.06090 0.06143 1.18468 D24 3.09099 0.00004 0.00000 0.02417 0.02506 3.11605 D25 -1.09781 0.00090 0.00000 0.05784 0.05947 -1.03834 D26 -3.10059 0.00023 0.00000 0.04372 0.04365 -3.05694 D27 -1.13284 -0.00072 0.00000 0.00699 0.00728 -1.12557 D28 0.96154 0.00014 0.00000 0.04066 0.04169 1.00323 D29 0.07191 0.00002 0.00000 -0.14758 -0.14748 -0.07557 D30 2.21799 0.00027 0.00000 -0.10829 -0.10903 2.10897 D31 -2.03049 0.00018 0.00000 -0.10878 -0.10869 -2.13918 D32 -2.08148 0.00040 0.00000 -0.15370 -0.15134 -2.23281 D33 0.06460 0.00065 0.00000 -0.11440 -0.11288 -0.04828 D34 2.09930 0.00056 0.00000 -0.11490 -0.11255 1.98676 D35 2.17567 0.00001 0.00000 -0.15483 -0.15442 2.02125 D36 -1.96144 0.00026 0.00000 -0.11553 -0.11597 -2.07740 D37 0.07326 0.00018 0.00000 -0.11602 -0.11563 -0.04237 D38 -0.57359 0.00028 0.00000 -0.12506 -0.12180 -0.69539 D39 1.61886 -0.00082 0.00000 -0.12294 -0.12234 1.49652 D40 -2.60733 -0.00030 0.00000 -0.11566 -0.11325 -2.72058 D41 -0.61829 0.00015 0.00000 0.10914 0.11103 -0.50726 D42 2.94489 0.00053 0.00000 0.10024 0.10129 3.04618 D43 -2.76227 -0.00018 0.00000 0.08197 0.08280 -2.67947 D44 0.80092 0.00020 0.00000 0.07306 0.07305 0.87397 D45 1.50143 -0.00031 0.00000 0.08834 0.08953 1.59096 D46 -1.21857 0.00007 0.00000 0.07944 0.07978 -1.13879 D47 -1.60362 -0.00041 0.00000 -0.10969 -0.10817 -1.71179 D48 0.57856 -0.00013 0.00000 -0.08242 -0.08323 0.49532 D49 2.61191 0.00000 0.00000 -0.10904 -0.10847 2.50343 D50 0.59666 0.00083 0.00000 -0.00236 -0.00254 0.59412 D51 -2.70327 0.00049 0.00000 -0.02482 -0.02549 -2.72876 D52 -2.98072 0.00018 0.00000 0.00160 0.00243 -2.97829 D53 0.00254 -0.00016 0.00000 -0.02086 -0.02052 -0.01797 D54 -0.40893 0.00100 0.00000 0.20917 0.20666 -0.20227 D55 0.32377 -0.00022 0.00000 0.16157 0.16136 0.48513 D56 0.05467 -0.00070 0.00000 -0.04122 -0.04145 0.01323 D57 -2.54754 -0.00091 0.00000 -0.08199 -0.08140 -2.62894 D58 -3.03565 -0.00162 0.00000 -0.12915 -0.12948 3.11806 D59 0.64533 -0.00183 0.00000 -0.16993 -0.16943 0.47590 D60 -0.04916 0.00063 0.00000 0.02685 0.02687 -0.02229 D61 3.05167 0.00135 0.00000 0.09672 0.09689 -3.13463 D62 1.86322 -0.00064 0.00000 -0.04354 -0.04292 1.82030 D63 -0.03786 0.00059 0.00000 0.03883 0.03869 0.00083 D64 -2.72771 0.00057 0.00000 0.03191 0.02996 -2.69775 D65 -1.85103 -0.00093 0.00000 -0.02291 -0.02062 -1.87165 D66 2.53108 0.00030 0.00000 0.05946 0.06099 2.59207 D67 -0.15877 0.00028 0.00000 0.05254 0.05227 -0.10651 D68 -2.46727 0.00078 0.00000 -0.09195 -0.09325 -2.56052 D69 1.32015 0.00013 0.00000 -0.12993 -0.13176 1.18839 D70 -1.94794 0.00001 0.00000 -0.00370 -0.00459 -1.95253 D71 1.22649 -0.00016 0.00000 -0.04950 -0.05035 1.17614 D72 0.00948 -0.00028 0.00000 -0.02446 -0.02407 -0.01459 D73 -3.09927 -0.00044 0.00000 -0.07025 -0.06983 3.11409 D74 2.73519 -0.00052 0.00000 -0.02945 -0.02922 2.70597 D75 -0.37356 -0.00068 0.00000 -0.07525 -0.07498 -0.44854 D76 0.70379 0.00090 0.00000 -0.09832 -0.09950 0.60429 D77 -1.17304 -0.00007 0.00000 -0.15378 -0.15231 -1.32535 D78 2.47142 0.00025 0.00000 -0.15210 -0.15142 2.31999 D79 0.02524 -0.00021 0.00000 -0.00221 -0.00241 0.02283 D80 3.14098 -0.00009 0.00000 0.03383 0.03363 -3.10858 Item Value Threshold Converged? Maximum Force 0.008294 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.210471 0.001800 NO RMS Displacement 0.061992 0.001200 NO Predicted change in Energy=-3.232404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620838 2.391502 0.678761 2 6 0 0.605858 3.049737 0.655660 3 6 0 1.717207 2.599360 1.570494 4 6 0 1.740870 1.096814 1.785898 5 6 0 0.610907 0.390304 1.138743 6 6 0 -0.617214 1.024136 0.948209 7 1 0 2.699888 2.959064 1.174250 8 1 0 0.679339 4.077516 0.277817 9 1 0 -1.540612 2.900494 0.353071 10 1 0 2.725061 0.679278 1.450432 11 1 0 1.657977 0.873688 2.885937 12 1 0 0.653879 -0.709799 1.198708 13 1 0 -1.540632 0.434449 0.840468 14 1 0 1.577663 3.115630 2.562135 15 6 0 0.197989 0.133504 -1.684154 16 6 0 1.330623 0.629911 -0.854094 17 6 0 1.438335 2.012573 -1.092563 18 6 0 0.374726 2.369472 -2.066101 19 8 0 -0.342846 1.206333 -2.415128 20 1 0 2.149309 -0.057160 -0.615089 21 1 0 2.339742 2.611143 -0.981643 22 8 0 0.001321 3.405682 -2.592774 23 8 0 -0.307793 -0.961290 -1.874465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392332 0.000000 3 C 2.510945 1.508263 0.000000 4 C 2.911981 2.525786 1.518092 0.000000 5 C 2.394488 2.702957 2.508034 1.481480 0.000000 6 C 1.393666 2.384229 2.884110 2.503511 1.395109 7 H 3.405122 2.159194 1.118954 2.182156 3.311137 8 H 2.166532 1.097495 2.221065 3.505102 3.787005 9 H 1.100514 2.172824 3.490872 4.009286 3.398141 10 H 3.836956 3.277463 2.171843 1.120494 2.156457 11 H 3.516872 3.288811 2.170678 1.125497 2.093491 12 H 3.393128 3.798857 3.495629 2.188651 1.102574 13 H 2.168463 3.388408 3.979108 3.478624 2.172565 14 H 2.984102 2.140887 1.126658 2.169054 3.223052 15 C 3.369332 3.761050 4.356742 3.917870 2.864471 16 C 3.043197 2.942822 3.147508 2.712169 2.132323 17 C 2.742511 2.196591 2.741161 3.035734 2.880124 18 C 2.919915 2.814990 3.883289 4.280644 3.774111 19 O 3.324764 3.705120 4.697821 4.690680 3.769024 20 H 3.917105 3.694571 3.467072 2.695036 2.375465 21 H 3.401503 2.424765 2.626994 3.211094 3.523782 22 O 3.481176 3.323325 4.574629 5.246873 4.836147 23 O 4.225894 4.829558 5.352252 4.672373 3.427862 6 7 8 9 10 6 C 0.000000 7 H 3.846844 0.000000 8 H 3.384318 2.477326 0.000000 9 H 2.174297 4.319676 2.513808 0.000000 10 H 3.397346 2.296592 4.136186 4.932947 0.000000 11 H 2.992311 2.892100 4.245532 4.555692 1.799205 12 H 2.164477 4.200870 4.875149 4.308725 2.506530 13 H 1.100927 4.946424 4.303114 2.513749 4.316033 14 H 3.434616 1.791682 2.636346 3.827518 2.913454 15 C 2.896052 4.734317 4.431282 3.850876 4.063200 16 C 2.682868 3.378464 3.686648 3.854450 2.694019 17 C 3.060562 2.761486 2.591912 3.428175 3.146452 18 C 3.446729 4.031610 2.916189 3.130958 4.554870 19 O 3.379424 5.021347 4.067003 3.459444 4.963103 20 H 3.356599 3.549997 4.478130 4.827066 2.267203 21 H 3.871242 2.213285 2.548221 4.113677 3.129787 22 O 4.311949 4.655342 3.025123 3.363150 5.585657 23 O 3.464845 5.806030 5.567434 4.625488 4.790053 11 12 13 14 15 11 H 0.000000 12 H 2.522377 0.000000 13 H 3.822039 2.500704 0.000000 14 H 2.266628 4.164879 4.458323 0.000000 15 C 4.854397 3.038073 3.080111 5.369129 0.000000 16 C 3.762237 2.542991 3.339739 4.232074 1.489389 17 C 4.144124 3.643707 3.886043 3.820074 2.327947 18 C 5.329802 4.496534 3.982595 4.839875 2.275230 19 O 5.675847 4.210087 3.553787 5.666297 1.406338 20 H 3.655827 2.439694 3.996998 4.526381 2.233138 21 H 4.294384 4.315637 4.807847 3.659732 3.349526 22 O 6.258737 5.633680 4.795101 5.398341 3.401678 23 O 5.467434 3.229931 3.292240 6.313450 1.220905 16 17 18 19 20 16 C 0.000000 17 C 1.407203 0.000000 18 C 2.325677 1.485402 0.000000 19 O 2.359997 2.360467 1.410539 0.000000 20 H 1.095188 2.239924 3.338132 3.323761 0.000000 21 H 2.227077 1.087716 2.257375 3.350321 2.700087 22 O 3.534820 2.501279 1.220879 2.233192 4.529500 23 O 2.501497 3.536127 3.405369 2.234308 2.905311 21 22 23 21 H 0.000000 22 O 2.948771 0.000000 23 O 4.535290 4.436436 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838420 0.618829 1.477203 2 6 0 1.295685 1.332448 0.372556 3 6 0 2.418061 0.777199 -0.468176 4 6 0 2.382692 -0.735845 -0.586705 5 6 0 1.317534 -1.366511 0.227225 6 6 0 0.869746 -0.772744 1.407588 7 1 0 2.402384 1.255068 -1.479834 8 1 0 1.130620 2.415145 0.301733 9 1 0 0.336824 1.131372 2.311968 10 1 0 2.297912 -1.031735 -1.664094 11 1 0 3.354108 -1.164669 -0.213605 12 1 0 1.207631 -2.454699 0.087807 13 1 0 0.392694 -1.378942 2.193072 14 1 0 3.390992 1.091053 0.005385 15 6 0 -1.499997 -1.112119 -0.222215 16 6 0 -0.296521 -0.721618 -1.007984 17 6 0 -0.262530 0.684939 -1.033754 18 6 0 -1.440790 1.161933 -0.265250 19 8 0 -2.175448 0.048951 0.194281 20 1 0 0.064037 -1.397892 -1.790346 21 1 0 0.212283 1.298116 -1.796440 22 8 0 -1.879643 2.257564 0.047076 23 8 0 -2.010318 -2.176750 0.088820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587710 0.8545132 0.6504090 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 468.4619545865 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.005613 0.001656 0.017205 Ang= 2.08 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) = -0.504355429712E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003263433 0.004124608 0.001118863 2 6 0.009648838 -0.005045810 0.007527387 3 6 -0.010179125 0.006680197 -0.006474357 4 6 0.001947643 0.003621293 0.004570029 5 6 -0.005509917 -0.006264266 -0.003822143 6 6 -0.000429091 -0.004225219 -0.000536763 7 1 0.001658474 -0.000474140 -0.001174984 8 1 0.000204452 0.002153648 -0.001030773 9 1 0.000074483 -0.000377475 -0.000297797 10 1 0.000417309 -0.001216665 -0.001118485 11 1 0.001723980 0.001165843 0.002061493 12 1 -0.001074545 -0.001228528 -0.000997680 13 1 0.000091941 -0.000189930 0.000446014 14 1 -0.001363256 -0.000164082 -0.000967445 15 6 -0.000739875 -0.002856019 -0.002589842 16 6 0.002830991 -0.002860407 0.000716290 17 6 -0.003292348 -0.000566431 0.001992580 18 6 -0.001378434 0.002529868 -0.000619254 19 8 -0.000665968 0.000850574 0.001171454 20 1 0.000509781 0.001502018 0.000990982 21 1 0.001857747 0.002336472 -0.000753211 22 8 0.000804713 -0.000012891 -0.000732647 23 8 -0.000401226 0.000517340 0.000520288 ------------------------------------------------------------------- Cartesian Forces: Max 0.010179125 RMS 0.003037206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011100328 RMS 0.001555737 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 31 32 36 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08069 0.00027 0.00259 0.00746 0.00924 Eigenvalues --- 0.01086 0.01278 0.01337 0.01578 0.01729 Eigenvalues --- 0.01761 0.02308 0.02549 0.02614 0.02977 Eigenvalues --- 0.03082 0.03325 0.03455 0.03923 0.04340 Eigenvalues --- 0.04733 0.05106 0.05421 0.05728 0.05762 Eigenvalues --- 0.06171 0.06882 0.08465 0.09126 0.09714 Eigenvalues --- 0.10699 0.11103 0.11621 0.12148 0.15226 Eigenvalues --- 0.16364 0.16964 0.18331 0.22656 0.24102 Eigenvalues --- 0.26430 0.26480 0.27396 0.30242 0.31135 Eigenvalues --- 0.31731 0.32967 0.34584 0.35404 0.36374 Eigenvalues --- 0.36750 0.37198 0.38240 0.45244 0.48721 Eigenvalues --- 0.54325 0.58368 0.65089 0.67411 0.73783 Eigenvalues --- 0.88941 1.17756 1.18856 Eigenvectors required to have negative eigenvalues: R6 D65 R17 D43 D66 1 0.44991 0.20729 0.19885 0.19063 0.18854 D1 D50 D45 D11 D59 1 0.18309 -0.18028 0.17551 -0.17550 -0.16933 RFO step: Lambda0=2.748690387D-06 Lambda=-1.86779647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01880147 RMS(Int)= 0.00036595 Iteration 2 RMS(Cart)= 0.00040716 RMS(Int)= 0.00013065 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63113 -0.00046 0.00000 -0.00176 -0.00174 2.62939 R2 2.63365 0.00436 0.00000 0.00898 0.00907 2.64271 R3 2.07967 -0.00015 0.00000 0.00018 0.00018 2.07985 R4 2.85020 -0.01110 0.00000 -0.03876 -0.03878 2.81142 R5 2.07397 0.00239 0.00000 0.01017 0.01017 2.08413 R6 4.15096 -0.00080 0.00000 -0.03518 -0.03523 4.11573 R7 2.86878 0.00322 0.00000 0.00702 0.00688 2.87565 R8 2.11452 0.00210 0.00000 0.00680 0.00670 2.12122 R9 2.12908 -0.00076 0.00000 -0.00024 -0.00024 2.12884 R10 2.79959 0.00842 0.00000 0.02275 0.02277 2.82236 R11 2.11743 0.00121 0.00000 0.00490 0.00493 2.12236 R12 2.12688 0.00166 0.00000 0.00125 0.00125 2.12813 R13 2.63637 -0.00176 0.00000 -0.00385 -0.00378 2.63259 R14 2.08356 0.00113 0.00000 0.00045 0.00045 2.08401 R15 2.08045 -0.00002 0.00000 -0.00068 -0.00068 2.07977 R16 4.18250 -0.00131 0.00000 0.04884 0.04883 4.23133 R17 4.28439 -0.00005 0.00000 -0.03558 -0.03560 4.24880 R18 2.81454 0.00255 0.00000 0.00317 0.00321 2.81775 R19 2.65759 0.00143 0.00000 0.00464 0.00456 2.66215 R20 2.30718 -0.00038 0.00000 -0.00091 -0.00091 2.30626 R21 2.65923 0.00244 0.00000 -0.00222 -0.00205 2.65718 R22 2.06961 -0.00010 0.00000 -0.00237 -0.00237 2.06723 R23 2.80700 0.00112 0.00000 0.00419 0.00421 2.81122 R24 2.05548 0.00187 0.00000 0.00848 0.00861 2.06409 R25 2.66553 0.00052 0.00000 -0.00162 -0.00171 2.66382 R26 2.30713 0.00006 0.00000 -0.00058 -0.00058 2.30655 A1 2.05415 0.00290 0.00000 0.00922 0.00914 2.06330 A2 2.10922 -0.00108 0.00000 -0.00014 -0.00016 2.10906 A3 2.10967 -0.00187 0.00000 -0.01104 -0.01106 2.09861 A4 2.09203 -0.00025 0.00000 -0.00304 -0.00313 2.08890 A5 2.10299 0.00002 0.00000 -0.01064 -0.01063 2.09236 A6 1.69500 -0.00127 0.00000 -0.00245 -0.00228 1.69272 A7 2.02542 0.00012 0.00000 0.00812 0.00808 2.03350 A8 1.63333 0.00178 0.00000 0.01861 0.01836 1.65169 A9 1.71408 -0.00016 0.00000 -0.00044 -0.00052 1.71356 A10 1.97479 0.00124 0.00000 0.00354 0.00352 1.97831 A11 1.91380 0.00030 0.00000 0.00800 0.00807 1.92188 A12 1.88154 -0.00086 0.00000 -0.00855 -0.00858 1.87296 A13 1.93342 -0.00098 0.00000 -0.00895 -0.00914 1.92428 A14 1.90772 -0.00026 0.00000 -0.00442 -0.00435 1.90337 A15 1.84746 0.00051 0.00000 0.01081 0.01091 1.85837 A16 1.98028 0.00091 0.00000 0.00683 0.00675 1.98704 A17 1.91775 -0.00046 0.00000 -0.00357 -0.00379 1.91396 A18 1.91108 -0.00068 0.00000 -0.01535 -0.01546 1.89561 A19 1.94062 -0.00091 0.00000 -0.01519 -0.01504 1.92558 A20 1.85067 0.00092 0.00000 0.02869 0.02874 1.87941 A21 1.85817 0.00023 0.00000 -0.00107 -0.00100 1.85717 A22 2.11113 -0.00424 0.00000 -0.01862 -0.01858 2.09255 A23 2.00682 0.00375 0.00000 0.02443 0.02433 2.03116 A24 2.08868 0.00042 0.00000 0.00097 0.00095 2.08963 A25 2.06513 -0.00110 0.00000 -0.00070 -0.00071 2.06442 A26 2.09951 0.00100 0.00000 -0.00039 -0.00043 2.09908 A27 2.10410 0.00012 0.00000 0.00250 0.00250 2.10660 A28 1.72288 0.00007 0.00000 0.00033 -0.00027 1.72262 A29 1.74238 -0.00037 0.00000 0.01460 0.01439 1.75677 A30 1.90485 -0.00059 0.00000 -0.00123 -0.00126 1.90358 A31 2.34729 0.00048 0.00000 0.00374 0.00370 2.35099 A32 2.03054 0.00014 0.00000 -0.00202 -0.00206 2.02848 A33 1.86633 -0.00083 0.00000 -0.00252 -0.00259 1.86373 A34 2.07259 0.00138 0.00000 0.02348 0.02331 2.09590 A35 2.20953 -0.00048 0.00000 -0.00611 -0.00622 2.20331 A36 1.87555 -0.00037 0.00000 0.00804 0.00779 1.88334 A37 1.70803 0.00032 0.00000 0.00896 0.00923 1.71726 A38 1.54387 -0.00005 0.00000 0.01176 0.01179 1.55566 A39 1.86747 0.00088 0.00000 0.00567 0.00549 1.87296 A40 2.19797 0.00015 0.00000 -0.00428 -0.00431 2.19365 A41 2.12705 -0.00103 0.00000 -0.01529 -0.01559 2.11146 A42 1.90531 -0.00076 0.00000 -0.00495 -0.00499 1.90032 A43 2.35415 0.00015 0.00000 0.00003 0.00002 2.35417 A44 2.02366 0.00061 0.00000 0.00505 0.00504 2.02869 A45 1.88053 0.00132 0.00000 0.00378 0.00360 1.88412 A46 1.75674 -0.00042 0.00000 0.02279 0.02240 1.77914 A47 1.89725 -0.00160 0.00000 -0.03577 -0.03585 1.86140 D1 -0.57692 -0.00140 0.00000 -0.01650 -0.01648 -0.59339 D2 2.95240 -0.00112 0.00000 -0.00180 -0.00192 2.95048 D3 1.13870 -0.00012 0.00000 0.00320 0.00300 1.14170 D4 2.71600 -0.00094 0.00000 -0.00096 -0.00083 2.71517 D5 -0.03787 -0.00065 0.00000 0.01374 0.01372 -0.02415 D6 -1.85157 0.00034 0.00000 0.01875 0.01865 -1.83292 D7 -0.03249 -0.00039 0.00000 0.01581 0.01577 -0.01672 D8 -2.99329 -0.00058 0.00000 0.00684 0.00691 -2.98639 D9 2.95774 -0.00078 0.00000 0.00126 0.00120 2.95894 D10 -0.00307 -0.00097 0.00000 -0.00772 -0.00766 -0.01073 D11 0.61284 -0.00023 0.00000 -0.00466 -0.00462 0.60822 D12 2.78083 -0.00038 0.00000 -0.00771 -0.00785 2.77298 D13 -1.49885 -0.00009 0.00000 0.00458 0.00455 -1.49431 D14 -2.89983 -0.00051 0.00000 -0.02264 -0.02263 -2.92246 D15 -0.73184 -0.00067 0.00000 -0.02570 -0.02586 -0.75770 D16 1.27166 -0.00038 0.00000 -0.01341 -0.01346 1.25820 D17 -1.13802 0.00023 0.00000 -0.01236 -0.01233 -1.15035 D18 1.02998 0.00008 0.00000 -0.01542 -0.01556 1.01441 D19 3.03348 0.00037 0.00000 -0.00313 -0.00316 3.03031 D20 -0.92202 -0.00087 0.00000 -0.02701 -0.02694 -0.94895 D21 1.00935 0.00011 0.00000 -0.01525 -0.01518 0.99417 D22 3.13815 -0.00093 0.00000 -0.02850 -0.02855 3.10960 D23 1.18468 -0.00098 0.00000 -0.02707 -0.02706 1.15762 D24 3.11605 -0.00001 0.00000 -0.01532 -0.01530 3.10075 D25 -1.03834 -0.00104 0.00000 -0.02857 -0.02867 -1.06701 D26 -3.05694 -0.00054 0.00000 -0.01525 -0.01522 -3.07216 D27 -1.12557 0.00043 0.00000 -0.00349 -0.00346 -1.12903 D28 1.00323 -0.00060 0.00000 -0.01674 -0.01683 0.98640 D29 -0.07557 0.00062 0.00000 0.01465 0.01460 -0.06097 D30 2.10897 -0.00026 0.00000 -0.00313 -0.00319 2.10577 D31 -2.13918 -0.00065 0.00000 -0.01541 -0.01535 -2.15453 D32 -2.23281 0.00006 0.00000 0.00836 0.00840 -2.22441 D33 -0.04828 -0.00083 0.00000 -0.00941 -0.00939 -0.05767 D34 1.98676 -0.00122 0.00000 -0.02170 -0.02155 1.96521 D35 2.02125 0.00016 0.00000 0.00303 0.00299 2.02424 D36 -2.07740 -0.00072 0.00000 -0.01474 -0.01480 -2.09220 D37 -0.04237 -0.00111 0.00000 -0.02703 -0.02696 -0.06933 D38 -0.69539 -0.00003 0.00000 0.03343 0.03344 -0.66195 D39 1.49652 0.00109 0.00000 0.03739 0.03725 1.53377 D40 -2.72058 0.00056 0.00000 0.03371 0.03355 -2.68703 D41 -0.50726 -0.00061 0.00000 -0.00872 -0.00873 -0.51599 D42 3.04618 -0.00064 0.00000 -0.02686 -0.02695 3.01923 D43 -2.67947 0.00003 0.00000 0.00282 0.00302 -2.67644 D44 0.87397 0.00000 0.00000 -0.01531 -0.01520 0.85877 D45 1.59096 -0.00030 0.00000 -0.00450 -0.00426 1.58670 D46 -1.13879 -0.00033 0.00000 -0.02264 -0.02248 -1.16127 D47 -1.71179 0.00049 0.00000 0.03662 0.03670 -1.67509 D48 0.49532 0.00066 0.00000 0.03165 0.03174 0.52706 D49 2.50343 0.00141 0.00000 0.05738 0.05756 2.56100 D50 0.59412 -0.00111 0.00000 -0.01254 -0.01234 0.58178 D51 -2.72876 -0.00082 0.00000 -0.00385 -0.00375 -2.73251 D52 -2.97829 -0.00039 0.00000 0.01152 0.01167 -2.96662 D53 -0.01797 -0.00010 0.00000 0.02021 0.02025 0.00228 D54 -0.20227 -0.00047 0.00000 -0.04072 -0.04041 -0.24268 D55 0.48513 0.00013 0.00000 -0.03807 -0.03848 0.44665 D56 0.01323 -0.00026 0.00000 -0.01000 -0.00993 0.00330 D57 -2.62894 -0.00015 0.00000 -0.03202 -0.03235 -2.66128 D58 3.11806 0.00049 0.00000 0.00776 0.00794 3.12600 D59 0.47590 0.00060 0.00000 -0.01425 -0.01447 0.46142 D60 -0.02229 0.00048 0.00000 0.02551 0.02549 0.00319 D61 -3.13463 -0.00013 0.00000 0.01124 0.01119 -3.12343 D62 1.82030 0.00049 0.00000 0.00661 0.00687 1.82716 D63 0.00083 -0.00008 0.00000 -0.00889 -0.00891 -0.00808 D64 -2.69775 0.00019 0.00000 0.02657 0.02665 -2.67110 D65 -1.87165 0.00105 0.00000 0.04206 0.04219 -1.82945 D66 2.59207 0.00049 0.00000 0.02656 0.02642 2.61849 D67 -0.10651 0.00076 0.00000 0.06201 0.06198 -0.04453 D68 -2.56052 0.00029 0.00000 0.04489 0.04500 -2.51552 D69 1.18839 0.00035 0.00000 0.01422 0.01408 1.20247 D70 -1.95253 0.00043 0.00000 0.01141 0.01142 -1.94111 D71 1.17614 0.00044 0.00000 0.02487 0.02487 1.20102 D72 -0.01459 0.00039 0.00000 0.02500 0.02494 0.01035 D73 3.11409 0.00040 0.00000 0.03845 0.03839 -3.13070 D74 2.70597 0.00047 0.00000 -0.00560 -0.00546 2.70050 D75 -0.44854 0.00048 0.00000 0.00786 0.00799 -0.44055 D76 0.60429 -0.00154 0.00000 0.01389 0.01369 0.61798 D77 -1.32535 -0.00107 0.00000 -0.00417 -0.00404 -1.32939 D78 2.31999 -0.00126 0.00000 0.03083 0.03064 2.35063 D79 0.02283 -0.00053 0.00000 -0.03118 -0.03105 -0.00822 D80 -3.10858 -0.00054 0.00000 -0.04175 -0.04166 3.13295 Item Value Threshold Converged? Maximum Force 0.011100 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.063976 0.001800 NO RMS Displacement 0.018689 0.001200 NO Predicted change in Energy=-9.844635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602675 2.392869 0.682232 2 6 0 0.627412 3.042664 0.656264 3 6 0 1.716648 2.594707 1.565261 4 6 0 1.727021 1.091060 1.798930 5 6 0 0.597321 0.369744 1.140060 6 6 0 -0.619284 1.018770 0.941616 7 1 0 2.711752 2.933664 1.171712 8 1 0 0.694559 4.077148 0.279870 9 1 0 -1.518806 2.905772 0.352115 10 1 0 2.710475 0.663543 1.465146 11 1 0 1.656060 0.898941 2.906308 12 1 0 0.629188 -0.731852 1.180811 13 1 0 -1.550703 0.443815 0.827006 14 1 0 1.567490 3.119084 2.551089 15 6 0 0.211034 0.129845 -1.679830 16 6 0 1.349143 0.638922 -0.861971 17 6 0 1.428461 2.023509 -1.093909 18 6 0 0.352516 2.372892 -2.059996 19 8 0 -0.365569 1.204299 -2.385276 20 1 0 2.182486 -0.023306 -0.609612 21 1 0 2.331912 2.632186 -1.014267 22 8 0 -0.018468 3.402274 -2.600867 23 8 0 -0.287212 -0.968212 -1.868117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391411 0.000000 3 C 2.489927 1.487742 0.000000 4 C 2.892958 2.514674 1.521731 0.000000 5 C 2.396379 2.716517 2.526688 1.493529 0.000000 6 C 1.398465 2.394123 2.886016 2.499072 1.393106 7 H 3.393741 2.149893 1.122499 2.181351 3.323478 8 H 2.163679 1.102877 2.212357 3.505744 3.807128 9 H 1.100610 2.171981 3.469388 3.990219 3.395628 10 H 3.818440 3.263994 2.174192 1.123105 2.158105 11 H 3.504314 3.273586 2.162800 1.126157 2.126173 12 H 3.395577 3.810790 3.520847 2.215923 1.102810 13 H 2.172217 3.395196 3.980822 3.479517 2.171980 14 H 2.954595 2.116588 1.126533 2.168888 3.238997 15 C 3.370867 3.757023 4.344310 3.914579 2.856317 16 C 3.044748 2.933242 3.138727 2.725366 2.155417 17 C 2.723347 2.177948 2.735050 3.054033 2.901094 18 C 2.903895 2.811090 3.879760 4.292280 3.783238 19 O 3.298262 3.690063 4.677136 4.679673 3.748551 20 H 3.906902 3.663450 3.435268 2.692645 2.393446 21 H 3.398115 2.421670 2.652153 3.264206 3.573313 22 O 3.484098 3.339967 4.584693 5.267510 4.854891 23 O 4.230918 4.826610 5.338345 4.663151 3.409054 6 7 8 9 10 6 C 0.000000 7 H 3.849099 0.000000 8 H 3.393783 2.484352 0.000000 9 H 2.171964 4.309309 2.505260 0.000000 10 H 3.389331 2.289008 4.137813 4.914596 0.000000 11 H 3.008582 2.874615 4.233634 4.542142 1.801152 12 H 2.163463 4.215823 4.893101 4.304988 2.521850 13 H 1.100569 4.948404 4.306004 2.507543 4.314295 14 H 3.432739 1.801776 2.615020 3.795552 2.918110 15 C 2.889913 4.716597 4.433443 3.850574 4.052519 16 C 2.696650 3.355356 3.681532 3.851980 2.696165 17 C 3.057143 2.758306 2.577462 3.399376 3.168884 18 C 3.433325 4.040345 2.914867 3.099046 4.572578 19 O 3.341707 5.011265 4.059573 3.423197 4.957844 20 H 3.367811 3.492407 4.451833 4.817051 2.248367 21 H 3.890777 2.239122 2.538430 4.095104 3.188471 22 O 4.311758 4.680389 3.043436 3.349273 5.610725 23 O 3.457307 5.784374 5.570761 4.631847 4.770681 11 12 13 14 15 11 H 0.000000 12 H 2.586753 0.000000 13 H 3.848892 2.501859 0.000000 14 H 2.250125 4.193778 4.455632 0.000000 15 C 4.869524 3.016727 3.080020 5.355016 0.000000 16 C 3.789688 2.563262 3.361521 4.224672 1.491088 17 C 4.161512 3.661311 3.880820 3.808624 2.326240 18 C 5.341903 4.496533 3.959591 4.826496 2.279431 19 O 5.672838 4.177942 3.507369 5.636561 1.408750 20 H 3.672785 2.473941 4.027254 4.499206 2.248432 21 H 4.339564 4.362841 4.822235 3.678745 3.347059 22 O 6.276917 5.640172 4.780223 5.397972 3.407311 23 O 5.482490 3.192431 3.294528 6.298832 1.220423 16 17 18 19 20 16 C 0.000000 17 C 1.406118 0.000000 18 C 2.331348 1.487632 0.000000 19 O 2.362276 2.357388 1.409633 0.000000 20 H 1.093934 2.234401 3.345769 3.339548 0.000000 21 H 2.227583 1.092270 2.253617 3.345883 2.690299 22 O 3.539807 2.503102 1.220573 2.235633 4.532537 23 O 2.504570 3.534590 3.407205 2.234591 2.928497 21 22 23 21 H 0.000000 22 O 2.938473 0.000000 23 O 4.533402 4.439628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839445 0.632149 1.459200 2 6 0 1.292176 1.337099 0.348298 3 6 0 2.407356 0.787493 -0.468820 4 6 0 2.393198 -0.731143 -0.564780 5 6 0 1.316490 -1.377299 0.243806 6 6 0 0.861623 -0.765263 1.409675 7 1 0 2.394253 1.241839 -1.495175 8 1 0 1.121996 2.424678 0.280848 9 1 0 0.331001 1.149476 2.286968 10 1 0 2.311969 -1.041023 -1.641229 11 1 0 3.381526 -1.123890 -0.194394 12 1 0 1.190984 -2.465038 0.112424 13 1 0 0.379625 -1.356196 2.203229 14 1 0 3.370526 1.116538 0.013993 15 6 0 -1.487830 -1.121909 -0.234853 16 6 0 -0.292642 -0.712569 -1.026883 17 6 0 -0.268280 0.693338 -1.027931 18 6 0 -1.448563 1.157132 -0.250192 19 8 0 -2.156947 0.032034 0.218221 20 1 0 0.094018 -1.366659 -1.813871 21 1 0 0.177659 1.322312 -1.801613 22 8 0 -1.907537 2.247381 0.050635 23 8 0 -1.989440 -2.191442 0.071607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572406 0.8573715 0.6506921 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 468.5341604981 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000103 0.000276 -0.002974 Ang= 0.34 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) = -0.513251796442E-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 -0.000512005 -0.000895606 -0.000139343 2 6 -0.001200688 0.001750443 -0.000548638 3 6 0.000597503 0.000308635 -0.000225889 4 6 0.000163525 -0.001581537 0.000264082 5 6 0.000387718 0.001543609 0.001975623 6 6 0.000459663 0.000116939 -0.000399480 7 1 0.000055693 -0.000463370 0.000172595 8 1 0.000335871 -0.000418562 -0.000195066 9 1 0.000019942 0.000005641 -0.000091747 10 1 -0.000801489 -0.000585658 -0.000177087 11 1 -0.000291691 -0.000803534 -0.000184668 12 1 0.000681846 0.000483566 -0.000233874 13 1 -0.000043707 -0.000026705 0.000009679 14 1 0.000256704 0.000119864 0.000000758 15 6 0.000165155 -0.000337615 -0.000362424 16 6 -0.000111219 -0.001522427 -0.001075193 17 6 0.001079474 0.001480042 -0.000360646 18 6 -0.000596192 -0.000275904 0.000698302 19 8 0.000000223 -0.000083395 0.000159349 20 1 -0.000390236 0.000388901 0.000604823 21 1 -0.000321497 0.000946897 0.000211403 22 8 0.000222652 -0.000126781 -0.000259839 23 8 -0.000157242 -0.000023443 0.000157281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975623 RMS 0.000649481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228208 RMS 0.000370269 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 36 39 40 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 --- -0.08159 -0.00370 0.00350 0.00614 0.00909 Eigenvalues --- 0.01103 0.01254 0.01439 0.01586 0.01744 Eigenvalues --- 0.01796 0.02301 0.02581 0.02675 0.03000 Eigenvalues --- 0.03170 0.03349 0.03475 0.03924 0.04321 Eigenvalues --- 0.04741 0.05231 0.05447 0.05762 0.05852 Eigenvalues --- 0.06167 0.07027 0.08633 0.09201 0.09699 Eigenvalues --- 0.10695 0.11119 0.11773 0.12255 0.15272 Eigenvalues --- 0.16398 0.16981 0.18446 0.22666 0.24144 Eigenvalues --- 0.26444 0.26655 0.27657 0.30541 0.31137 Eigenvalues --- 0.31764 0.32987 0.34634 0.35409 0.36383 Eigenvalues --- 0.36945 0.37303 0.38239 0.45478 0.48733 Eigenvalues --- 0.54306 0.58298 0.65129 0.67422 0.73796 Eigenvalues --- 0.88948 1.17757 1.18857 Eigenvectors required to have negative eigenvalues: R6 D65 R17 D43 D66 1 -0.44777 -0.20741 -0.20044 -0.19225 -0.18766 D50 D1 D11 D45 D59 1 0.18155 -0.18140 0.17580 -0.17416 0.17323 RFO step: Lambda0=7.392860182D-06 Lambda=-3.96289292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06537577 RMS(Int)= 0.00400045 Iteration 2 RMS(Cart)= 0.00484359 RMS(Int)= 0.00102717 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00102712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62939 0.00044 0.00000 0.01432 0.01445 2.64384 R2 2.64271 -0.00032 0.00000 -0.00565 -0.00503 2.63768 R3 2.07985 0.00001 0.00000 0.00005 0.00005 2.07990 R4 2.81142 0.00145 0.00000 0.03700 0.03645 2.84788 R5 2.08413 -0.00031 0.00000 -0.00553 -0.00553 2.07861 R6 4.11573 0.00008 0.00000 -0.12142 -0.12163 3.99409 R7 2.87565 0.00128 0.00000 0.00351 0.00281 2.87846 R8 2.12122 -0.00022 0.00000 0.00182 0.00191 2.12312 R9 2.12884 0.00002 0.00000 -0.00304 -0.00304 2.12580 R10 2.82236 -0.00223 0.00000 -0.02503 -0.02507 2.79729 R11 2.12236 -0.00039 0.00000 -0.00227 -0.00224 2.12013 R12 2.12813 -0.00003 0.00000 -0.00138 -0.00138 2.12675 R13 2.63259 -0.00017 0.00000 -0.00304 -0.00259 2.63000 R14 2.08401 -0.00047 0.00000 -0.00279 -0.00279 2.08122 R15 2.07977 0.00005 0.00000 0.00088 0.00088 2.08065 R16 4.23133 0.00007 0.00000 -0.02795 -0.02736 4.20396 R17 4.24880 0.00003 0.00000 -0.05846 -0.05884 4.18996 R18 2.81775 0.00000 0.00000 -0.01122 -0.01115 2.80660 R19 2.66215 -0.00009 0.00000 0.00054 0.00018 2.66233 R20 2.30626 0.00006 0.00000 0.00096 0.00096 2.30723 R21 2.65718 0.00143 0.00000 0.02420 0.02470 2.68188 R22 2.06723 -0.00037 0.00000 -0.00605 -0.00622 2.06101 R23 2.81122 -0.00003 0.00000 0.01018 0.01035 2.82156 R24 2.06409 0.00027 0.00000 0.00476 0.00494 2.06903 R25 2.66382 0.00020 0.00000 -0.00443 -0.00473 2.65909 R26 2.30655 -0.00006 0.00000 -0.00028 -0.00028 2.30626 A1 2.06330 -0.00031 0.00000 -0.00280 -0.00365 2.05964 A2 2.10906 0.00008 0.00000 -0.00359 -0.00311 2.10595 A3 2.09861 0.00023 0.00000 0.00451 0.00477 2.10338 A4 2.08890 -0.00022 0.00000 -0.01013 -0.01010 2.07880 A5 2.09236 0.00024 0.00000 0.00131 0.00119 2.09355 A6 1.69272 0.00002 0.00000 0.01707 0.01903 1.71176 A7 2.03350 0.00010 0.00000 -0.00239 -0.00252 2.03099 A8 1.65169 -0.00013 0.00000 0.01424 0.01096 1.66266 A9 1.71356 -0.00022 0.00000 -0.00305 -0.00231 1.71125 A10 1.97831 -0.00009 0.00000 0.01194 0.01113 1.98945 A11 1.92188 -0.00013 0.00000 -0.01401 -0.01544 1.90644 A12 1.87296 0.00021 0.00000 0.01604 0.01679 1.88975 A13 1.92428 0.00020 0.00000 -0.01189 -0.01097 1.91331 A14 1.90337 -0.00006 0.00000 0.00822 0.00777 1.91114 A15 1.85837 -0.00013 0.00000 -0.01063 -0.01003 1.84835 A16 1.98704 -0.00047 0.00000 -0.01849 -0.01942 1.96761 A17 1.91396 0.00040 0.00000 0.01393 0.01295 1.92691 A18 1.89561 0.00067 0.00000 0.04644 0.04667 1.94228 A19 1.92558 -0.00016 0.00000 -0.02392 -0.02355 1.90204 A20 1.87941 -0.00030 0.00000 -0.01214 -0.01174 1.86767 A21 1.85717 -0.00012 0.00000 -0.00410 -0.00445 1.85272 A22 2.09255 0.00114 0.00000 0.02123 0.02087 2.11342 A23 2.03116 -0.00112 0.00000 -0.02375 -0.02440 2.00676 A24 2.08963 0.00012 0.00000 0.01954 0.01958 2.10921 A25 2.06442 0.00018 0.00000 -0.00316 -0.00376 2.06066 A26 2.09908 -0.00012 0.00000 0.00156 0.00163 2.10071 A27 2.10660 -0.00005 0.00000 0.00612 0.00617 2.11277 A28 1.72262 0.00011 0.00000 0.05463 0.05026 1.77288 A29 1.75677 0.00037 0.00000 0.00940 0.00538 1.76215 A30 1.90358 -0.00017 0.00000 -0.00102 -0.00137 1.90222 A31 2.35099 0.00008 0.00000 0.00433 0.00424 2.35523 A32 2.02848 0.00009 0.00000 -0.00277 -0.00287 2.02561 A33 1.86373 0.00019 0.00000 0.01126 0.01101 1.87475 A34 2.09590 -0.00016 0.00000 0.01419 0.01337 2.10927 A35 2.20331 0.00011 0.00000 -0.00124 -0.00119 2.20212 A36 1.88334 0.00015 0.00000 -0.00488 -0.00564 1.87770 A37 1.71726 0.00006 0.00000 0.04345 0.04548 1.76274 A38 1.55566 -0.00023 0.00000 0.02354 0.02226 1.57792 A39 1.87296 -0.00052 0.00000 -0.02153 -0.02216 1.85080 A40 2.19365 0.00029 0.00000 0.00118 0.00110 2.19475 A41 2.11146 0.00027 0.00000 -0.00905 -0.01007 2.10139 A42 1.90032 0.00020 0.00000 0.01078 0.01033 1.91066 A43 2.35417 -0.00007 0.00000 -0.00894 -0.00929 2.34488 A44 2.02869 -0.00013 0.00000 -0.00187 -0.00221 2.02648 A45 1.88412 0.00030 0.00000 -0.00009 -0.00086 1.88326 A46 1.77914 0.00033 0.00000 0.06612 0.06145 1.84059 A47 1.86140 0.00013 0.00000 -0.08342 -0.08667 1.77473 D1 -0.59339 0.00035 0.00000 -0.01799 -0.01729 -0.61068 D2 2.95048 -0.00003 0.00000 0.01403 0.01402 2.96450 D3 1.14170 0.00016 0.00000 0.00669 0.00453 1.14623 D4 2.71517 0.00038 0.00000 -0.00571 -0.00484 2.71033 D5 -0.02415 0.00000 0.00000 0.02631 0.02647 0.00232 D6 -1.83292 0.00019 0.00000 0.01897 0.01698 -1.81594 D7 -0.01672 0.00026 0.00000 0.05864 0.05796 0.04124 D8 -2.98639 0.00021 0.00000 0.02861 0.02869 -2.95770 D9 2.95894 0.00022 0.00000 0.04563 0.04475 3.00369 D10 -0.01073 0.00017 0.00000 0.01561 0.01547 0.00475 D11 0.60822 -0.00024 0.00000 -0.05068 -0.05089 0.55733 D12 2.77298 -0.00015 0.00000 -0.06829 -0.06900 2.70398 D13 -1.49431 -0.00025 0.00000 -0.07928 -0.07977 -1.57408 D14 -2.92246 0.00015 0.00000 -0.08074 -0.08019 -3.00265 D15 -0.75770 0.00025 0.00000 -0.09835 -0.09830 -0.85600 D16 1.25820 0.00014 0.00000 -0.10934 -0.10907 1.14913 D17 -1.15035 -0.00014 0.00000 -0.07714 -0.07753 -1.22787 D18 1.01441 -0.00005 0.00000 -0.09476 -0.09564 0.91878 D19 3.03031 -0.00016 0.00000 -0.10575 -0.10641 2.92390 D20 -0.94895 0.00038 0.00000 -0.07010 -0.06962 -1.01857 D21 0.99417 -0.00011 0.00000 -0.07735 -0.07698 0.91719 D22 3.10960 0.00013 0.00000 -0.07957 -0.07838 3.03122 D23 1.15762 0.00014 0.00000 -0.07488 -0.07433 1.08330 D24 3.10075 -0.00036 0.00000 -0.08213 -0.08169 3.01906 D25 -1.06701 -0.00012 0.00000 -0.08434 -0.08309 -1.15009 D26 -3.07216 0.00018 0.00000 -0.07492 -0.07504 3.13599 D27 -1.12903 -0.00031 0.00000 -0.08217 -0.08241 -1.21143 D28 0.98640 -0.00007 0.00000 -0.08438 -0.08380 0.90260 D29 -0.06097 -0.00011 0.00000 0.07994 0.07912 0.01816 D30 2.10577 -0.00035 0.00000 0.04576 0.04426 2.15003 D31 -2.15453 0.00011 0.00000 0.07453 0.07408 -2.08045 D32 -2.22441 -0.00002 0.00000 0.09871 0.09967 -2.12474 D33 -0.05767 -0.00026 0.00000 0.06453 0.06480 0.00713 D34 1.96521 0.00020 0.00000 0.09331 0.09463 2.05983 D35 2.02424 0.00006 0.00000 0.11354 0.11352 2.13776 D36 -2.09220 -0.00018 0.00000 0.07936 0.07865 -2.01355 D37 -0.06933 0.00028 0.00000 0.10813 0.10848 0.03915 D38 -0.66195 0.00024 0.00000 0.12901 0.13007 -0.53188 D39 1.53377 0.00017 0.00000 0.12574 0.12571 1.65948 D40 -2.68703 0.00013 0.00000 0.12306 0.12351 -2.56352 D41 -0.51599 0.00011 0.00000 -0.06471 -0.06429 -0.58028 D42 3.01923 -0.00026 0.00000 -0.11456 -0.11415 2.90508 D43 -2.67644 0.00005 0.00000 -0.05075 -0.04966 -2.72610 D44 0.85877 -0.00032 0.00000 -0.10059 -0.09951 0.75926 D45 1.58670 0.00044 0.00000 -0.02626 -0.02601 1.56069 D46 -1.16127 0.00007 0.00000 -0.07611 -0.07586 -1.23713 D47 -1.67509 0.00049 0.00000 0.13690 0.13787 -1.53722 D48 0.52706 0.00006 0.00000 0.10614 0.10572 0.63279 D49 2.56100 -0.00044 0.00000 0.07717 0.07788 2.63887 D50 0.58178 0.00011 0.00000 -0.00321 -0.00314 0.57863 D51 -2.73251 0.00015 0.00000 0.02647 0.02587 -2.70664 D52 -2.96662 0.00022 0.00000 0.03862 0.03983 -2.92679 D53 0.00228 0.00027 0.00000 0.06831 0.06884 0.07112 D54 -0.24268 -0.00033 0.00000 -0.15440 -0.15375 -0.39643 D55 0.44665 -0.00036 0.00000 -0.15685 -0.15940 0.28725 D56 0.00330 -0.00006 0.00000 -0.02060 -0.02021 -0.01691 D57 -2.66128 -0.00037 0.00000 -0.06397 -0.06468 -2.72596 D58 3.12600 0.00024 0.00000 0.01690 0.01729 -3.13989 D59 0.46142 -0.00006 0.00000 -0.02647 -0.02719 0.43424 D60 0.00319 0.00002 0.00000 0.05552 0.05494 0.05813 D61 -3.12343 -0.00022 0.00000 0.02572 0.02531 -3.09812 D62 1.82716 -0.00001 0.00000 0.01729 0.01909 1.84625 D63 -0.00808 0.00008 0.00000 -0.02070 -0.02049 -0.02857 D64 -2.67110 -0.00005 0.00000 0.04510 0.04460 -2.62649 D65 -1.82945 0.00022 0.00000 0.06995 0.07206 -1.75739 D66 2.61849 0.00031 0.00000 0.03196 0.03248 2.65097 D67 -0.04453 0.00019 0.00000 0.09776 0.09758 0.05305 D68 -2.51552 0.00020 0.00000 0.15143 0.15145 -2.36406 D69 1.20247 -0.00016 0.00000 0.09409 0.09343 1.29590 D70 -1.94111 -0.00010 0.00000 0.04985 0.05025 -1.89087 D71 1.20102 0.00009 0.00000 0.10538 0.10541 1.30643 D72 0.01035 -0.00006 0.00000 0.05559 0.05518 0.06553 D73 -3.13070 0.00013 0.00000 0.11113 0.11034 -3.02036 D74 2.70050 0.00007 0.00000 -0.00285 -0.00172 2.69878 D75 -0.44055 0.00027 0.00000 0.05268 0.05344 -0.38711 D76 0.61798 0.00042 0.00000 0.09141 0.08941 0.70738 D77 -1.32939 0.00033 0.00000 0.07920 0.07901 -1.25039 D78 2.35063 0.00038 0.00000 0.15572 0.15486 2.50550 D79 -0.00822 0.00002 0.00000 -0.06841 -0.06834 -0.07656 D80 3.13295 -0.00013 0.00000 -0.11229 -0.11226 3.02069 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.231443 0.001800 NO RMS Displacement 0.065285 0.001200 NO Predicted change in Energy=-1.883486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602634 2.409650 0.684068 2 6 0 0.645766 3.039968 0.644518 3 6 0 1.743811 2.549309 1.552647 4 6 0 1.688851 1.054248 1.838936 5 6 0 0.572097 0.378701 1.140595 6 6 0 -0.635030 1.033355 0.914332 7 1 0 2.739925 2.811190 1.103818 8 1 0 0.724025 4.082451 0.302469 9 1 0 -1.512252 2.945884 0.373501 10 1 0 2.653748 0.563755 1.543812 11 1 0 1.559054 0.853379 2.938660 12 1 0 0.629284 -0.721067 1.127203 13 1 0 -1.571272 0.469014 0.783023 14 1 0 1.682328 3.119468 2.520426 15 6 0 0.269829 0.124869 -1.645223 16 6 0 1.391811 0.701073 -0.861044 17 6 0 1.397525 2.101088 -1.093469 18 6 0 0.290455 2.363366 -2.060411 19 8 0 -0.400287 1.165012 -2.318938 20 1 0 2.252573 0.090869 -0.584931 21 1 0 2.279459 2.749539 -1.071774 22 8 0 -0.086792 3.345049 -2.679616 23 8 0 -0.181512 -0.997832 -1.808028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399060 0.000000 3 C 2.505941 1.507033 0.000000 4 C 2.902024 2.541209 1.523217 0.000000 5 C 2.390224 2.708110 2.500848 1.480265 0.000000 6 C 1.395801 2.395774 2.892135 2.501150 1.391734 7 H 3.392658 2.156107 1.123509 2.175317 3.258502 8 H 2.168849 1.099952 2.225632 3.530104 3.800435 9 H 1.100637 2.177003 3.485628 3.996605 3.394610 10 H 3.840640 3.312454 2.184145 1.121922 2.128403 11 H 3.489708 3.298235 2.198032 1.125428 2.105337 12 H 3.393432 3.791917 3.481168 2.186547 1.101335 13 H 2.171203 3.397682 3.988699 3.476471 2.174867 14 H 3.016141 2.144717 1.124926 2.174766 3.263182 15 C 3.377427 3.725861 4.275150 3.875143 2.813641 16 C 3.047034 2.879883 3.060357 2.739134 2.186873 17 C 2.693601 2.113584 2.706058 3.127259 2.939216 18 C 2.886506 2.810815 3.898848 4.344446 3.776858 19 O 3.257010 3.659475 4.637090 4.654533 3.678611 20 H 3.890927 3.576389 3.297272 2.668522 2.425754 21 H 3.391897 2.387249 2.686001 3.419805 3.664769 22 O 3.529226 3.417540 4.679355 5.368239 4.881329 23 O 4.242502 4.796165 5.251973 4.583627 3.340231 6 7 8 9 10 6 C 0.000000 7 H 3.819283 0.000000 8 H 3.393876 2.514382 0.000000 9 H 2.172507 4.316539 2.509535 0.000000 10 H 3.381247 2.291721 4.200713 4.939608 0.000000 11 H 2.990702 2.931574 4.251316 4.515699 1.796619 12 H 2.172970 4.114874 4.874725 4.312861 2.433678 13 H 1.101032 4.916819 4.307696 2.511190 4.294016 14 H 3.507358 1.794526 2.600965 3.852890 2.903292 15 C 2.862767 4.568907 4.434214 3.899896 4.005700 16 C 2.714858 3.182874 3.637776 3.872578 2.719315 17 C 3.050016 2.671021 2.515560 3.366375 3.301022 18 C 3.387410 4.026511 2.954054 3.084316 4.670565 19 O 3.244452 4.928091 4.080110 3.414264 4.960794 20 H 3.387376 3.238754 4.365394 4.821163 2.217230 21 H 3.922263 2.224642 2.466693 4.062566 3.429145 22 O 4.308242 4.752863 3.177108 3.393050 5.751826 23 O 3.426754 5.614471 5.575255 4.699238 4.659623 11 12 13 14 15 11 H 0.000000 12 H 2.573855 0.000000 13 H 3.820137 2.525311 0.000000 14 H 2.307656 4.218967 4.541959 0.000000 15 C 4.817137 2.920815 3.066671 5.321223 0.000000 16 C 3.806431 2.560675 3.396567 4.167418 1.485190 17 C 4.223854 3.672348 3.872808 3.765428 2.341276 18 C 5.374023 4.448530 3.890979 4.846965 2.276769 19 O 5.619472 4.061182 3.387888 5.619309 1.408845 20 H 3.671251 2.495137 4.078735 4.375024 2.248699 21 H 4.494217 4.427604 4.844501 3.660234 3.355047 22 O 6.362567 5.615864 4.739739 5.497373 3.400986 23 O 5.384013 3.057707 3.285820 6.257921 1.220931 16 17 18 19 20 16 C 0.000000 17 C 1.419189 0.000000 18 C 2.326948 1.493107 0.000000 19 O 2.356333 2.368573 1.407129 0.000000 20 H 1.090642 2.242923 3.345324 3.346376 0.000000 21 H 2.242440 1.094882 2.254477 3.353681 2.703010 22 O 3.533282 2.503297 1.220422 2.231799 4.522170 23 O 2.501680 3.550670 3.403543 2.233111 2.933600 21 22 23 21 H 0.000000 22 O 2.922145 0.000000 23 O 4.543263 4.430492 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813908 0.710721 1.447941 2 6 0 1.235709 1.392301 0.301250 3 6 0 2.367556 0.823302 -0.515027 4 6 0 2.435915 -0.698332 -0.502804 5 6 0 1.351993 -1.313306 0.296009 6 6 0 0.850967 -0.684497 1.432009 7 1 0 2.280278 1.188607 -1.573898 8 1 0 1.065759 2.475414 0.212492 9 1 0 0.309432 1.247076 2.266006 10 1 0 2.391047 -1.100303 -1.549281 11 1 0 3.409756 -1.060063 -0.069940 12 1 0 1.220591 -2.396394 0.145702 13 1 0 0.371303 -1.263180 2.236571 14 1 0 3.333167 1.245739 -0.121836 15 6 0 -1.402036 -1.177705 -0.263916 16 6 0 -0.247776 -0.673042 -1.050547 17 6 0 -0.292082 0.744814 -1.007890 18 6 0 -1.510501 1.096046 -0.219561 19 8 0 -2.113870 -0.080938 0.260716 20 1 0 0.200095 -1.279659 -1.838536 21 1 0 0.077927 1.420083 -1.786267 22 8 0 -2.088710 2.139552 0.037734 23 8 0 -1.832580 -2.283506 0.023326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588535 0.8614912 0.6541996 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 469.0165772248 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.004342 0.001633 -0.022208 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503328816801E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612667 -0.001522306 -0.000780552 2 6 0.007531020 -0.008047844 0.005385731 3 6 -0.002714033 0.004280505 -0.003533664 4 6 0.001415298 0.004223374 -0.000872007 5 6 0.000117240 -0.007027019 -0.009236648 6 6 -0.003024486 0.004538308 0.002139745 7 1 -0.000275320 -0.000208093 0.000080288 8 1 0.000460023 0.001267734 0.000613917 9 1 0.000139258 -0.000089207 0.000172618 10 1 0.002352592 0.001336271 0.000695252 11 1 0.000543798 0.003561562 0.000832183 12 1 -0.002938931 -0.001783385 0.000156163 13 1 0.000582062 -0.000186844 -0.000333261 14 1 -0.001869933 -0.000463354 -0.000376069 15 6 -0.001012192 0.000590979 0.002198586 16 6 -0.001305506 0.004727680 0.004441205 17 6 -0.003776618 -0.006456926 0.001695062 18 6 0.002680881 0.001082355 -0.001561670 19 8 0.001213048 0.000214312 -0.001741846 20 1 0.000950419 -0.000131105 -0.000302351 21 1 -0.000631903 -0.000892742 -0.000574511 22 8 -0.001596663 0.001444809 0.001387595 23 8 0.000547276 -0.000459065 -0.000485767 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236648 RMS 0.002837748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009103068 RMS 0.001639838 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 30 37 38 40 41 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 --- -0.08265 0.00103 0.00320 0.00647 0.00917 Eigenvalues --- 0.01135 0.01295 0.01440 0.01596 0.01732 Eigenvalues --- 0.01791 0.02350 0.02608 0.02729 0.03015 Eigenvalues --- 0.03161 0.03396 0.03487 0.03937 0.04353 Eigenvalues --- 0.04784 0.05260 0.05515 0.05792 0.06055 Eigenvalues --- 0.06189 0.07000 0.08737 0.09263 0.09702 Eigenvalues --- 0.10700 0.11179 0.11849 0.12414 0.15308 Eigenvalues --- 0.16428 0.17035 0.18507 0.22669 0.24156 Eigenvalues --- 0.26388 0.26770 0.27895 0.30773 0.31200 Eigenvalues --- 0.31833 0.32982 0.34553 0.35380 0.36389 Eigenvalues --- 0.37023 0.37474 0.38272 0.45483 0.48730 Eigenvalues --- 0.53887 0.58143 0.65219 0.66850 0.73788 Eigenvalues --- 0.88337 1.17757 1.18862 Eigenvectors required to have negative eigenvalues: R6 D43 D65 R17 D66 1 -0.46017 -0.20359 -0.19909 -0.19436 -0.18498 D1 D50 D45 D41 D59 1 -0.18254 0.18139 -0.18107 -0.17570 0.17108 RFO step: Lambda0=3.158924070D-04 Lambda=-2.37960026D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074106 RMS(Int)= 0.00048083 Iteration 2 RMS(Cart)= 0.00054285 RMS(Int)= 0.00014975 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64384 -0.00041 0.00000 -0.01051 -0.01051 2.63333 R2 2.63768 -0.00273 0.00000 0.00169 0.00170 2.63939 R3 2.07990 -0.00021 0.00000 0.00001 0.00001 2.07992 R4 2.84788 -0.00908 0.00000 -0.02922 -0.02949 2.81839 R5 2.07861 0.00104 0.00000 0.00455 0.00455 2.08316 R6 3.99409 -0.00354 0.00000 0.07344 0.07336 4.06745 R7 2.87846 -0.00278 0.00000 -0.00007 -0.00007 2.87839 R8 2.12312 -0.00037 0.00000 -0.00168 -0.00176 2.12137 R9 2.12580 -0.00046 0.00000 0.00178 0.00178 2.12758 R10 2.79729 0.00910 0.00000 0.01789 0.01791 2.81521 R11 2.12013 0.00027 0.00000 0.00172 0.00172 2.12185 R12 2.12675 0.00011 0.00000 0.00087 0.00087 2.12762 R13 2.63000 0.00171 0.00000 0.00244 0.00245 2.63245 R14 2.08122 0.00163 0.00000 0.00189 0.00189 2.08311 R15 2.08065 -0.00036 0.00000 -0.00075 -0.00075 2.07990 R16 4.20396 -0.00061 0.00000 0.01689 0.01707 4.22104 R17 4.18996 -0.00174 0.00000 0.01101 0.01105 4.20100 R18 2.80660 -0.00032 0.00000 0.00579 0.00586 2.81246 R19 2.66233 0.00086 0.00000 0.00055 0.00060 2.66293 R20 2.30723 0.00028 0.00000 -0.00058 -0.00058 2.30664 R21 2.68188 -0.00461 0.00000 -0.01943 -0.01945 2.66243 R22 2.06101 0.00074 0.00000 0.00443 0.00443 2.06545 R23 2.82156 -0.00073 0.00000 -0.00536 -0.00543 2.81613 R24 2.06903 -0.00090 0.00000 -0.00366 -0.00355 2.06547 R25 2.65909 -0.00010 0.00000 0.00269 0.00266 2.66174 R26 2.30626 0.00095 0.00000 0.00019 0.00019 2.30645 A1 2.05964 0.00126 0.00000 0.00383 0.00378 2.06342 A2 2.10595 -0.00037 0.00000 0.00059 0.00058 2.10653 A3 2.10338 -0.00086 0.00000 -0.00281 -0.00282 2.10056 A4 2.07880 0.00176 0.00000 0.01568 0.01558 2.09439 A5 2.09355 -0.00048 0.00000 -0.00145 -0.00161 2.09194 A6 1.71176 -0.00199 0.00000 -0.02347 -0.02328 1.68847 A7 2.03099 -0.00145 0.00000 -0.00354 -0.00365 2.02734 A8 1.66266 0.00151 0.00000 -0.00447 -0.00453 1.65812 A9 1.71125 0.00097 0.00000 0.00318 0.00320 1.71445 A10 1.98945 0.00019 0.00000 -0.00650 -0.00659 1.98286 A11 1.90644 0.00140 0.00000 0.01477 0.01464 1.92107 A12 1.88975 -0.00145 0.00000 -0.01370 -0.01380 1.87595 A13 1.91331 -0.00133 0.00000 0.00211 0.00222 1.91553 A14 1.91114 0.00045 0.00000 -0.00547 -0.00562 1.90552 A15 1.84835 0.00080 0.00000 0.00986 0.00998 1.85832 A16 1.96761 0.00112 0.00000 0.01335 0.01344 1.98106 A17 1.92691 -0.00044 0.00000 -0.00907 -0.00937 1.91754 A18 1.94228 -0.00282 0.00000 -0.03691 -0.03695 1.90533 A19 1.90204 0.00005 0.00000 0.01693 0.01686 1.91890 A20 1.86767 0.00168 0.00000 0.00903 0.00901 1.87668 A21 1.85272 0.00045 0.00000 0.00765 0.00724 1.85996 A22 2.11342 -0.00492 0.00000 -0.02018 -0.02031 2.09312 A23 2.00676 0.00529 0.00000 0.02390 0.02355 2.03030 A24 2.10921 -0.00084 0.00000 -0.01405 -0.01412 2.09510 A25 2.06066 -0.00016 0.00000 0.00304 0.00295 2.06361 A26 2.10071 0.00060 0.00000 -0.00045 -0.00055 2.10016 A27 2.11277 -0.00051 0.00000 -0.00556 -0.00563 2.10714 A28 1.77288 -0.00162 0.00000 -0.01960 -0.01966 1.75322 A29 1.76215 -0.00295 0.00000 -0.02015 -0.02030 1.74185 A30 1.90222 -0.00020 0.00000 0.00067 0.00038 1.90260 A31 2.35523 -0.00019 0.00000 -0.00277 -0.00279 2.35244 A32 2.02561 0.00041 0.00000 0.00250 0.00249 2.02810 A33 1.87475 -0.00014 0.00000 -0.00559 -0.00579 1.86896 A34 2.10927 0.00052 0.00000 -0.00210 -0.00202 2.10725 A35 2.20212 -0.00090 0.00000 0.00074 0.00075 2.20287 A36 1.87770 -0.00111 0.00000 -0.00255 -0.00259 1.87511 A37 1.76274 0.00001 0.00000 -0.00419 -0.00426 1.75848 A38 1.57792 0.00035 0.00000 -0.02732 -0.02726 1.55065 A39 1.85080 0.00191 0.00000 0.01482 0.01462 1.86542 A40 2.19475 -0.00011 0.00000 0.00703 0.00676 2.20151 A41 2.10139 -0.00152 0.00000 -0.00261 -0.00284 2.09855 A42 1.91066 -0.00104 0.00000 -0.00663 -0.00720 1.90346 A43 2.34488 0.00029 0.00000 0.00611 0.00614 2.35102 A44 2.02648 0.00079 0.00000 0.00207 0.00209 2.02857 A45 1.88326 -0.00047 0.00000 0.00126 0.00084 1.88410 A46 1.84059 -0.00026 0.00000 0.00285 0.00256 1.84316 A47 1.77473 -0.00044 0.00000 0.02989 0.03000 1.80473 D1 -0.61068 -0.00132 0.00000 0.02362 0.02371 -0.58697 D2 2.96450 -0.00054 0.00000 -0.00305 -0.00310 2.96140 D3 1.14623 -0.00029 0.00000 0.00837 0.00809 1.15431 D4 2.71033 -0.00135 0.00000 0.01386 0.01403 2.72436 D5 0.00232 -0.00057 0.00000 -0.01281 -0.01278 -0.01046 D6 -1.81594 -0.00033 0.00000 -0.00138 -0.00160 -1.81754 D7 0.04124 -0.00136 0.00000 -0.03185 -0.03182 0.00942 D8 -2.95770 -0.00076 0.00000 -0.00816 -0.00803 -2.96573 D9 3.00369 -0.00128 0.00000 -0.02175 -0.02181 2.98188 D10 0.00475 -0.00067 0.00000 0.00194 0.00198 0.00673 D11 0.55733 0.00016 0.00000 -0.01156 -0.01158 0.54574 D12 2.70398 -0.00038 0.00000 -0.00220 -0.00226 2.70172 D13 -1.57408 0.00052 0.00000 0.00986 0.00970 -1.56438 D14 -3.00265 -0.00039 0.00000 0.01447 0.01454 -2.98811 D15 -0.85600 -0.00094 0.00000 0.02382 0.02387 -0.83214 D16 1.14913 -0.00003 0.00000 0.03588 0.03582 1.18495 D17 -1.22787 0.00121 0.00000 0.01503 0.01509 -1.21278 D18 0.91878 0.00067 0.00000 0.02438 0.02442 0.94319 D19 2.92390 0.00157 0.00000 0.03644 0.03637 2.96028 D20 -1.01857 -0.00179 0.00000 -0.00626 -0.00616 -1.02473 D21 0.91719 -0.00005 0.00000 0.00746 0.00730 0.92449 D22 3.03122 -0.00153 0.00000 -0.00206 -0.00206 3.02916 D23 1.08330 -0.00003 0.00000 0.00442 0.00465 1.08794 D24 3.01906 0.00171 0.00000 0.01814 0.01810 3.03717 D25 -1.15009 0.00023 0.00000 0.00862 0.00875 -1.14134 D26 3.13599 -0.00103 0.00000 0.00042 0.00053 3.13651 D27 -1.21143 0.00071 0.00000 0.01414 0.01398 -1.19745 D28 0.90260 -0.00077 0.00000 0.00462 0.00463 0.90722 D29 0.01816 0.00131 0.00000 0.00252 0.00243 0.02059 D30 2.15003 0.00184 0.00000 0.02716 0.02693 2.17696 D31 -2.08045 0.00037 0.00000 0.00789 0.00798 -2.07248 D32 -2.12474 0.00036 0.00000 -0.01374 -0.01367 -2.13841 D33 0.00713 0.00090 0.00000 0.01090 0.01084 0.01797 D34 2.05983 -0.00058 0.00000 -0.00837 -0.00812 2.05171 D35 2.13776 -0.00010 0.00000 -0.02369 -0.02372 2.11403 D36 -2.01355 0.00043 0.00000 0.00095 0.00078 -2.01278 D37 0.03915 -0.00104 0.00000 -0.01832 -0.01817 0.02097 D38 -0.53188 -0.00035 0.00000 -0.02790 -0.02798 -0.55986 D39 1.65948 -0.00006 0.00000 -0.02451 -0.02461 1.63487 D40 -2.56352 0.00023 0.00000 -0.02439 -0.02451 -2.58804 D41 -0.58028 -0.00061 0.00000 0.00546 0.00546 -0.57482 D42 2.90508 0.00089 0.00000 0.03961 0.03989 2.94497 D43 -2.72610 -0.00085 0.00000 -0.00424 -0.00435 -2.73045 D44 0.75926 0.00065 0.00000 0.02991 0.03008 0.78934 D45 1.56069 -0.00227 0.00000 -0.02615 -0.02625 1.53444 D46 -1.23713 -0.00077 0.00000 0.00800 0.00818 -1.22895 D47 -1.53722 -0.00211 0.00000 -0.04172 -0.04164 -1.57886 D48 0.63279 -0.00096 0.00000 -0.01937 -0.01933 0.61346 D49 2.63887 0.00125 0.00000 0.00316 0.00341 2.64229 D50 0.57863 -0.00038 0.00000 0.00613 0.00606 0.58469 D51 -2.70664 -0.00089 0.00000 -0.01728 -0.01740 -2.72404 D52 -2.92679 -0.00085 0.00000 -0.02276 -0.02240 -2.94918 D53 0.07112 -0.00136 0.00000 -0.04617 -0.04585 0.02527 D54 -0.39643 0.00070 0.00000 0.00708 0.00709 -0.38934 D55 0.28725 0.00111 0.00000 0.03289 0.03274 0.31999 D56 -0.01691 0.00025 0.00000 0.00698 0.00711 -0.00980 D57 -2.72596 0.00159 0.00000 0.02131 0.02133 -2.70463 D58 -3.13989 -0.00112 0.00000 -0.02253 -0.02247 3.12082 D59 0.43424 0.00023 0.00000 -0.00820 -0.00825 0.42599 D60 0.05813 -0.00061 0.00000 -0.03898 -0.03913 0.01900 D61 -3.09812 0.00046 0.00000 -0.01579 -0.01579 -3.11391 D62 1.84625 0.00053 0.00000 0.02610 0.02603 1.87228 D63 -0.02857 0.00016 0.00000 0.02557 0.02569 -0.00288 D64 -2.62649 0.00003 0.00000 -0.00880 -0.00899 -2.63548 D65 -1.75739 -0.00044 0.00000 0.00975 0.00977 -1.74762 D66 2.65097 -0.00081 0.00000 0.00921 0.00943 2.66040 D67 0.05305 -0.00093 0.00000 -0.02516 -0.02524 0.02780 D68 -2.36406 -0.00067 0.00000 -0.03926 -0.03946 -2.40353 D69 1.29590 0.00064 0.00000 -0.02025 -0.02047 1.27543 D70 -1.89087 0.00005 0.00000 -0.05116 -0.05112 -1.94199 D71 1.30643 -0.00072 0.00000 -0.08818 -0.08816 1.21826 D72 0.06553 -0.00054 0.00000 -0.05073 -0.05085 0.01468 D73 -3.02036 -0.00131 0.00000 -0.08775 -0.08790 -3.10826 D74 2.69878 0.00003 0.00000 -0.01537 -0.01547 2.68332 D75 -0.38711 -0.00074 0.00000 -0.05240 -0.05251 -0.43962 D76 0.70738 -0.00166 0.00000 -0.01132 -0.01118 0.69621 D77 -1.25039 -0.00049 0.00000 0.01111 0.01140 -1.23899 D78 2.50550 -0.00165 0.00000 -0.03309 -0.03277 2.47272 D79 -0.07656 0.00080 0.00000 0.05593 0.05574 -0.02081 D80 3.02069 0.00140 0.00000 0.08561 0.08531 3.10600 Item Value Threshold Converged? Maximum Force 0.009103 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.105792 0.001800 NO RMS Displacement 0.020753 0.001200 NO Predicted change in Energy=-1.120369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592082 2.415648 0.687858 2 6 0 0.650939 3.045167 0.666676 3 6 0 1.747725 2.560009 1.553259 4 6 0 1.694600 1.062320 1.825630 5 6 0 0.573026 0.371303 1.129998 6 6 0 -0.631457 1.039003 0.920399 7 1 0 2.745288 2.830822 1.115405 8 1 0 0.731978 4.088382 0.319786 9 1 0 -1.499131 2.952283 0.370516 10 1 0 2.671835 0.587917 1.541533 11 1 0 1.564355 0.891994 2.930911 12 1 0 0.599480 -0.730704 1.135042 13 1 0 -1.568538 0.478532 0.782031 14 1 0 1.665460 3.116442 2.528549 15 6 0 0.267914 0.112672 -1.664589 16 6 0 1.381721 0.685363 -0.860560 17 6 0 1.396348 2.073136 -1.103173 18 6 0 0.291499 2.356437 -2.062256 19 8 0 -0.375732 1.153162 -2.363756 20 1 0 2.239536 0.070341 -0.576791 21 1 0 2.272925 2.724921 -1.065183 22 8 0 -0.122403 3.358044 -2.623633 23 8 0 -0.174523 -1.010856 -1.843078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393501 0.000000 3 C 2.498892 1.491425 0.000000 4 C 2.890491 2.522713 1.523181 0.000000 5 C 2.394225 2.714827 2.519822 1.489744 0.000000 6 C 1.396703 2.394496 2.893870 2.496102 1.393031 7 H 3.390163 2.152580 1.122580 2.176227 3.281489 8 H 2.164867 1.102360 2.211136 3.514436 3.807675 9 H 1.100645 2.172358 3.477764 3.986130 3.395895 10 H 3.836993 3.299617 2.177903 1.122834 2.149717 11 H 3.464540 3.255341 2.171134 1.125887 2.120646 12 H 3.394013 3.805156 3.510294 2.211591 1.102336 13 H 2.171348 3.395143 3.990607 3.475338 2.172297 14 H 2.995956 2.121533 1.125866 2.171258 3.268814 15 C 3.402543 3.765771 4.305096 3.888302 2.823066 16 C 3.047521 2.904336 3.078113 2.730495 2.171392 17 C 2.697955 2.152404 2.723443 3.112650 2.925944 18 C 2.889178 2.837360 3.903074 4.331176 3.769682 19 O 3.309535 3.717156 4.672397 4.673914 3.703750 20 H 3.888170 3.594362 3.313222 2.655674 2.404363 21 H 3.372991 2.394313 2.675682 3.384598 3.639780 22 O 3.474864 3.394420 4.645500 5.326142 4.847060 23 O 4.280294 4.840616 5.289727 4.609891 3.362792 6 7 8 9 10 6 C 0.000000 7 H 3.827669 0.000000 8 H 3.393878 2.503574 0.000000 9 H 2.171605 4.310998 2.504226 0.000000 10 H 3.391316 2.284207 4.184371 4.935430 0.000000 11 H 2.980832 2.906840 4.210430 4.492812 1.802595 12 H 2.166365 4.158045 4.889354 4.307326 2.489709 13 H 1.100633 4.924784 4.305468 2.508705 4.309243 14 H 3.489660 1.801272 2.587410 3.833887 2.894897 15 C 2.889485 4.610216 4.467591 3.915034 4.035334 16 C 2.711045 3.219743 3.660044 3.867012 2.728358 17 C 3.045697 2.704776 2.554880 3.365778 3.290473 18 C 3.388763 4.042728 2.977881 3.078923 4.667007 19 O 3.296074 4.965870 4.128429 3.460506 4.985824 20 H 3.379717 3.277128 4.384203 4.814625 2.223075 21 H 3.901320 2.233676 2.480259 4.042442 3.394243 22 O 4.265824 4.741521 3.150726 3.320384 5.729745 23 O 3.470953 5.660071 5.612659 4.728747 4.702491 11 12 13 14 15 11 H 0.000000 12 H 2.605625 0.000000 13 H 3.821473 2.507423 0.000000 14 H 2.262805 4.228322 4.524117 0.000000 15 C 4.838050 2.942644 3.080967 5.343985 0.000000 16 C 3.801487 2.568963 3.383033 4.180516 1.488290 17 C 4.206799 3.675068 3.858407 3.788180 2.330660 18 C 5.356909 4.455110 3.882812 4.851893 2.278855 19 O 5.644966 4.091647 3.431309 5.652926 1.409161 20 H 3.665373 2.502364 4.063796 4.387645 2.252197 21 H 4.453141 4.425240 4.818226 3.665681 3.347119 22 O 6.307101 5.600590 4.688437 5.458920 3.406546 23 O 5.425450 3.089783 3.324567 6.287387 1.220624 16 17 18 19 20 16 C 0.000000 17 C 1.408897 0.000000 18 C 2.329195 1.490232 0.000000 19 O 2.359465 2.361289 1.408535 0.000000 20 H 1.092988 2.235897 3.350775 3.347442 0.000000 21 H 2.235154 1.093002 2.248551 3.342469 2.699340 22 O 3.537519 2.503875 1.220522 2.234550 4.536222 23 O 2.502877 3.539223 3.406447 2.234852 2.932601 21 22 23 21 H 0.000000 22 O 2.926979 0.000000 23 O 4.533337 4.438386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845095 0.719516 1.428816 2 6 0 1.299629 1.366641 0.281440 3 6 0 2.394920 0.762713 -0.530938 4 6 0 2.408921 -0.760088 -0.499954 5 6 0 1.308220 -1.347980 0.313787 6 6 0 0.844101 -0.677115 1.442976 7 1 0 2.328646 1.119957 -1.593092 8 1 0 1.155544 2.453954 0.171042 9 1 0 0.350717 1.284251 2.233853 10 1 0 2.368621 -1.163436 -1.547066 11 1 0 3.382692 -1.111889 -0.057653 12 1 0 1.154842 -2.435194 0.215892 13 1 0 0.343373 -1.224345 2.256121 14 1 0 3.370721 1.149907 -0.124158 15 6 0 -1.451505 -1.149928 -0.246924 16 6 0 -0.269100 -0.696673 -1.028899 17 6 0 -0.283454 0.712133 -1.021752 18 6 0 -1.479815 1.128729 -0.236923 19 8 0 -2.148479 -0.020756 0.227344 20 1 0 0.166858 -1.334111 -1.802356 21 1 0 0.118194 1.364791 -1.801092 22 8 0 -1.982956 2.201143 0.057104 23 8 0 -1.923850 -2.236834 0.045393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580564 0.8582030 0.6510555 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 468.6574226645 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.006263 -0.000858 0.014810 Ang= 1.85 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) = -0.514652864908E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.000047549 0.000326368 0.000050549 2 6 0.000237674 0.000001700 0.000360506 3 6 -0.000160993 -0.000025400 -0.000188423 4 6 0.000312799 0.000276494 -0.000409711 5 6 -0.000360397 0.000114032 -0.000643150 6 6 0.000141293 -0.000558012 0.000355734 7 1 -0.000091247 0.000280848 0.000013073 8 1 0.000114370 0.000049764 -0.000095693 9 1 -0.000002024 -0.000017858 -0.000023476 10 1 -0.000041667 0.000092508 0.000390605 11 1 0.000042291 0.000002318 0.000025090 12 1 -0.000062100 0.000048493 0.000018877 13 1 -0.000012698 -0.000020505 -0.000000153 14 1 -0.000041895 -0.000116661 0.000062793 15 6 0.000132857 -0.000063197 0.000017766 16 6 -0.000148829 -0.000107086 0.000692123 17 6 -0.000019686 -0.000594816 -0.000426440 18 6 0.000167856 0.000104284 -0.000151780 19 8 0.000163436 -0.000004523 -0.000274996 20 1 -0.000182388 0.000103526 -0.000354859 21 1 0.000185218 0.000033032 0.000216743 22 8 -0.000230541 0.000111420 0.000296191 23 8 -0.000095781 -0.000036729 0.000068633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692123 RMS 0.000230847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360691 RMS 0.000096994 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 30 37 38 39 40 41 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 --- -0.08249 0.00103 0.00354 0.00657 0.00915 Eigenvalues --- 0.01128 0.01304 0.01434 0.01596 0.01744 Eigenvalues --- 0.01777 0.02354 0.02607 0.02736 0.03018 Eigenvalues --- 0.03143 0.03400 0.03494 0.03934 0.04347 Eigenvalues --- 0.04767 0.05253 0.05517 0.05777 0.06057 Eigenvalues --- 0.06210 0.06986 0.08742 0.09270 0.09688 Eigenvalues --- 0.10705 0.11137 0.11852 0.12391 0.15308 Eigenvalues --- 0.16424 0.17038 0.18522 0.22672 0.24157 Eigenvalues --- 0.26392 0.26775 0.27893 0.30787 0.31245 Eigenvalues --- 0.31851 0.32951 0.34566 0.35377 0.36388 Eigenvalues --- 0.37053 0.37487 0.38303 0.45460 0.48730 Eigenvalues --- 0.53953 0.58181 0.65227 0.66940 0.73787 Eigenvalues --- 0.88351 1.17759 1.18862 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D65 D1 1 -0.46113 -0.20162 -0.20069 -0.19425 -0.18374 D66 D50 D45 D41 D11 1 -0.18218 0.18081 -0.18040 -0.17394 0.16895 RFO step: Lambda0=4.764989806D-07 Lambda=-1.00788583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01633609 RMS(Int)= 0.00024012 Iteration 2 RMS(Cart)= 0.00031074 RMS(Int)= 0.00006874 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00008 0.00000 -0.00107 -0.00107 2.63227 R2 2.63939 0.00027 0.00000 0.00208 0.00211 2.64150 R3 2.07992 0.00000 0.00000 -0.00005 -0.00005 2.07987 R4 2.81839 -0.00034 0.00000 -0.00068 -0.00070 2.81768 R5 2.08316 0.00009 0.00000 -0.00014 -0.00014 2.08302 R6 4.06745 0.00011 0.00000 0.02805 0.02802 4.09548 R7 2.87839 -0.00018 0.00000 -0.00094 -0.00100 2.87740 R8 2.12137 -0.00002 0.00000 -0.00077 -0.00078 2.12059 R9 2.12758 0.00000 0.00000 0.00057 0.00057 2.12814 R10 2.81521 0.00035 0.00000 0.00281 0.00281 2.81802 R11 2.12185 -0.00019 0.00000 -0.00191 -0.00191 2.11994 R12 2.12762 0.00002 0.00000 0.00007 0.00007 2.12769 R13 2.63245 -0.00036 0.00000 0.00044 0.00046 2.63291 R14 2.08311 -0.00005 0.00000 -0.00005 -0.00005 2.08306 R15 2.07990 0.00002 0.00000 -0.00004 -0.00004 2.07985 R16 4.22104 -0.00011 0.00000 -0.00586 -0.00582 4.21522 R17 4.20100 0.00003 0.00000 0.02283 0.02280 4.22381 R18 2.81246 -0.00002 0.00000 0.00212 0.00214 2.81460 R19 2.66293 0.00012 0.00000 -0.00067 -0.00070 2.66222 R20 2.30664 0.00006 0.00000 -0.00010 -0.00010 2.30654 R21 2.66243 -0.00003 0.00000 -0.00022 -0.00015 2.66228 R22 2.06545 -0.00030 0.00000 -0.00045 -0.00044 2.06501 R23 2.81613 -0.00003 0.00000 -0.00252 -0.00251 2.81362 R24 2.06547 0.00019 0.00000 0.00024 0.00028 2.06576 R25 2.66174 0.00005 0.00000 0.00118 0.00114 2.66288 R26 2.30645 0.00003 0.00000 0.00009 0.00009 2.30655 A1 2.06342 -0.00002 0.00000 0.00003 -0.00001 2.06341 A2 2.10653 0.00003 0.00000 0.00152 0.00154 2.10808 A3 2.10056 -0.00002 0.00000 -0.00166 -0.00165 2.09891 A4 2.09439 0.00005 0.00000 -0.00108 -0.00110 2.09329 A5 2.09194 0.00001 0.00000 0.00360 0.00358 2.09552 A6 1.68847 -0.00006 0.00000 -0.00165 -0.00151 1.68697 A7 2.02734 -0.00006 0.00000 0.00136 0.00136 2.02869 A8 1.65812 0.00000 0.00000 -0.00397 -0.00420 1.65393 A9 1.71445 0.00006 0.00000 -0.00436 -0.00432 1.71013 A10 1.98286 0.00000 0.00000 -0.00035 -0.00038 1.98248 A11 1.92107 0.00004 0.00000 -0.00081 -0.00087 1.92020 A12 1.87595 -0.00002 0.00000 0.00015 0.00019 1.87614 A13 1.91553 -0.00002 0.00000 0.00427 0.00426 1.91979 A14 1.90552 0.00001 0.00000 -0.00231 -0.00230 1.90321 A15 1.85832 -0.00001 0.00000 -0.00114 -0.00108 1.85724 A16 1.98106 0.00002 0.00000 0.00073 0.00067 1.98172 A17 1.91754 0.00006 0.00000 0.00190 0.00183 1.91937 A18 1.90533 -0.00003 0.00000 0.00001 0.00005 1.90538 A19 1.91890 0.00004 0.00000 0.00219 0.00225 1.92114 A20 1.87668 0.00001 0.00000 -0.00232 -0.00230 1.87438 A21 1.85996 -0.00010 0.00000 -0.00288 -0.00285 1.85711 A22 2.09312 -0.00002 0.00000 -0.00024 -0.00025 2.09286 A23 2.03030 0.00006 0.00000 -0.00281 -0.00284 2.02747 A24 2.09510 -0.00008 0.00000 -0.00092 -0.00093 2.09417 A25 2.06361 -0.00010 0.00000 -0.00059 -0.00062 2.06299 A26 2.10016 0.00006 0.00000 -0.00014 -0.00012 2.10003 A27 2.10714 0.00003 0.00000 0.00028 0.00029 2.10743 A28 1.75322 -0.00002 0.00000 -0.00782 -0.00820 1.74502 A29 1.74185 -0.00011 0.00000 0.00270 0.00255 1.74440 A30 1.90260 -0.00005 0.00000 0.00003 0.00004 1.90264 A31 2.35244 0.00004 0.00000 -0.00029 -0.00030 2.35215 A32 2.02810 0.00001 0.00000 0.00028 0.00027 2.02837 A33 1.86896 0.00002 0.00000 -0.00178 -0.00182 1.86714 A34 2.10725 0.00000 0.00000 -0.00573 -0.00590 2.10134 A35 2.20287 -0.00007 0.00000 -0.00265 -0.00269 2.20018 A36 1.87511 -0.00002 0.00000 0.00119 0.00113 1.87624 A37 1.75848 -0.00006 0.00000 -0.01408 -0.01394 1.74455 A38 1.55065 -0.00006 0.00000 -0.00668 -0.00674 1.54391 A39 1.86542 0.00006 0.00000 0.00244 0.00238 1.86780 A40 2.20151 0.00005 0.00000 0.00048 0.00047 2.20199 A41 2.09855 -0.00004 0.00000 0.00702 0.00690 2.10545 A42 1.90346 -0.00005 0.00000 -0.00095 -0.00096 1.90249 A43 2.35102 -0.00001 0.00000 0.00156 0.00154 2.35257 A44 2.02857 0.00006 0.00000 -0.00045 -0.00047 2.02811 A45 1.88410 0.00002 0.00000 0.00064 0.00058 1.88468 A46 1.84316 -0.00004 0.00000 -0.02081 -0.02099 1.82217 A47 1.80473 0.00001 0.00000 0.02463 0.02443 1.82916 D1 -0.58697 -0.00006 0.00000 0.00110 0.00115 -0.58581 D2 2.96140 -0.00005 0.00000 -0.01004 -0.01004 2.95135 D3 1.15431 -0.00009 0.00000 -0.00480 -0.00492 1.14939 D4 2.72436 -0.00003 0.00000 0.00205 0.00210 2.72647 D5 -0.01046 -0.00002 0.00000 -0.00910 -0.00909 -0.01955 D6 -1.81754 -0.00006 0.00000 -0.00386 -0.00397 -1.82151 D7 0.00942 -0.00008 0.00000 -0.01139 -0.01143 -0.00201 D8 -2.96573 -0.00002 0.00000 -0.00838 -0.00838 -2.97411 D9 2.98188 -0.00010 0.00000 -0.01201 -0.01206 2.96982 D10 0.00673 -0.00005 0.00000 -0.00900 -0.00901 -0.00228 D11 0.54574 0.00006 0.00000 0.01531 0.01532 0.56106 D12 2.70172 0.00006 0.00000 0.02003 0.01996 2.72168 D13 -1.56438 0.00006 0.00000 0.01834 0.01833 -1.54606 D14 -2.98811 0.00006 0.00000 0.02659 0.02663 -2.96148 D15 -0.83214 0.00006 0.00000 0.03131 0.03127 -0.80086 D16 1.18495 0.00006 0.00000 0.02962 0.02964 1.21459 D17 -1.21278 0.00012 0.00000 0.01985 0.01982 -1.19296 D18 0.94319 0.00012 0.00000 0.02458 0.02446 0.96766 D19 2.96028 0.00012 0.00000 0.02288 0.02283 2.98311 D20 -1.02473 -0.00001 0.00000 0.02156 0.02158 -1.00315 D21 0.92449 0.00002 0.00000 0.01881 0.01883 0.94332 D22 3.02916 -0.00004 0.00000 0.02333 0.02339 3.05255 D23 1.08794 0.00003 0.00000 0.01941 0.01942 1.10736 D24 3.03717 0.00006 0.00000 0.01666 0.01666 3.05383 D25 -1.14134 0.00000 0.00000 0.02119 0.02122 -1.12012 D26 3.13651 -0.00002 0.00000 0.01922 0.01921 -3.12746 D27 -1.19745 0.00001 0.00000 0.01647 0.01646 -1.18099 D28 0.90722 -0.00005 0.00000 0.02100 0.02102 0.92825 D29 0.02059 -0.00001 0.00000 -0.01990 -0.01993 0.00065 D30 2.17696 0.00009 0.00000 -0.01506 -0.01511 2.16185 D31 -2.07248 -0.00002 0.00000 -0.01744 -0.01748 -2.08995 D32 -2.13841 -0.00005 0.00000 -0.02186 -0.02178 -2.16019 D33 0.01797 0.00006 0.00000 -0.01701 -0.01695 0.00101 D34 2.05171 -0.00005 0.00000 -0.01939 -0.01932 2.03239 D35 2.11403 -0.00003 0.00000 -0.02158 -0.02157 2.09247 D36 -2.01278 0.00008 0.00000 -0.01673 -0.01674 -2.02952 D37 0.02097 -0.00003 0.00000 -0.01911 -0.01911 0.00186 D38 -0.55986 -0.00012 0.00000 -0.03400 -0.03394 -0.59380 D39 1.63487 -0.00011 0.00000 -0.03199 -0.03202 1.60285 D40 -2.58804 -0.00011 0.00000 -0.03313 -0.03312 -2.62116 D41 -0.57482 -0.00011 0.00000 0.01175 0.01177 -0.56306 D42 2.94497 0.00002 0.00000 0.02306 0.02304 2.96801 D43 -2.73045 -0.00023 0.00000 0.00706 0.00716 -2.72329 D44 0.78934 -0.00009 0.00000 0.01837 0.01844 0.80778 D45 1.53444 -0.00013 0.00000 0.01061 0.01065 1.54509 D46 -1.22895 0.00000 0.00000 0.02192 0.02192 -1.20703 D47 -1.57886 -0.00016 0.00000 -0.02943 -0.02934 -1.60819 D48 0.61346 -0.00007 0.00000 -0.02561 -0.02560 0.58786 D49 2.64229 -0.00010 0.00000 -0.02881 -0.02875 2.61354 D50 0.58469 0.00007 0.00000 0.00461 0.00463 0.58932 D51 -2.72404 0.00002 0.00000 0.00155 0.00153 -2.72251 D52 -2.94918 -0.00004 0.00000 -0.00752 -0.00748 -2.95667 D53 0.02527 -0.00009 0.00000 -0.01059 -0.01058 0.01468 D54 -0.38934 0.00006 0.00000 0.04053 0.04065 -0.34869 D55 0.31999 0.00000 0.00000 0.03124 0.03105 0.35104 D56 -0.00980 -0.00003 0.00000 0.00324 0.00327 -0.00652 D57 -2.70463 0.00010 0.00000 0.02407 0.02402 -2.68062 D58 3.12082 0.00000 0.00000 0.00536 0.00539 3.12621 D59 0.42599 0.00012 0.00000 0.02618 0.02613 0.45211 D60 0.01900 -0.00006 0.00000 -0.01323 -0.01326 0.00574 D61 -3.11391 -0.00008 0.00000 -0.01489 -0.01493 -3.12884 D62 1.87228 0.00004 0.00000 -0.00689 -0.00678 1.86550 D63 -0.00288 0.00009 0.00000 0.00747 0.00746 0.00458 D64 -2.63548 -0.00004 0.00000 -0.01455 -0.01457 -2.65005 D65 -1.74762 -0.00007 0.00000 -0.03019 -0.03008 -1.77770 D66 2.66040 -0.00001 0.00000 -0.01583 -0.01584 2.64456 D67 0.02780 -0.00015 0.00000 -0.03785 -0.03787 -0.01007 D68 -2.40353 -0.00010 0.00000 -0.03851 -0.03851 -2.44204 D69 1.27543 0.00001 0.00000 -0.01344 -0.01353 1.26190 D70 -1.94199 -0.00010 0.00000 -0.01230 -0.01229 -1.95428 D71 1.21826 -0.00019 0.00000 -0.02399 -0.02402 1.19424 D72 0.01468 -0.00013 0.00000 -0.01589 -0.01590 -0.00122 D73 -3.10826 -0.00022 0.00000 -0.02759 -0.02763 -3.13589 D74 2.68332 0.00002 0.00000 0.00238 0.00251 2.68582 D75 -0.43962 -0.00007 0.00000 -0.00931 -0.00922 -0.44884 D76 0.69621 -0.00007 0.00000 -0.02047 -0.02061 0.67559 D77 -1.23899 -0.00001 0.00000 -0.01693 -0.01695 -1.25594 D78 2.47272 -0.00019 0.00000 -0.04008 -0.04020 2.43253 D79 -0.02081 0.00012 0.00000 0.01791 0.01793 -0.00288 D80 3.10600 0.00019 0.00000 0.02721 0.02724 3.13323 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.062360 0.001800 NO RMS Displacement 0.016338 0.001200 NO Predicted change in Energy=-5.214588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595280 2.412823 0.686755 2 6 0 0.643945 3.048574 0.666423 3 6 0 1.739746 2.571440 1.557939 4 6 0 1.704424 1.071515 1.817649 5 6 0 0.580983 0.373926 1.128435 6 6 0 -0.628085 1.035993 0.925851 7 1 0 2.736051 2.863822 1.132323 8 1 0 0.725889 4.087262 0.306629 9 1 0 -1.504947 2.941447 0.363604 10 1 0 2.683160 0.608631 1.523880 11 1 0 1.585886 0.890289 2.922551 12 1 0 0.609750 -0.727883 1.145033 13 1 0 -1.563714 0.471390 0.794832 14 1 0 1.640177 3.116604 2.538313 15 6 0 0.253552 0.113103 -1.672353 16 6 0 1.370728 0.668999 -0.859164 17 6 0 1.406430 2.056113 -1.102910 18 6 0 0.307833 2.358544 -2.061269 19 8 0 -0.365921 1.162475 -2.379289 20 1 0 2.223299 0.041289 -0.588585 21 1 0 2.289190 2.698427 -1.046787 22 8 0 -0.105019 3.370516 -2.604648 23 8 0 -0.207315 -1.002962 -1.850638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392936 0.000000 3 C 2.497292 1.491053 0.000000 4 C 2.892519 2.521646 1.522652 0.000000 5 C 2.394948 2.714989 2.521165 1.491230 0.000000 6 C 1.397820 2.394962 2.892015 2.497431 1.393276 7 H 3.391120 2.151303 1.122168 2.178597 3.293010 8 H 2.166502 1.102288 2.211651 3.512185 3.805947 9 H 1.100620 2.172766 3.477265 3.988853 3.395325 10 H 3.834586 3.293471 2.178029 1.121822 2.151885 11 H 3.474820 3.261221 2.170739 1.125924 2.120216 12 H 3.395018 3.806818 3.511825 2.211008 1.102309 13 H 2.172259 3.395899 3.988156 3.476641 2.172674 14 H 2.986777 2.121574 1.126166 2.169302 3.260664 15 C 3.402149 3.773496 4.322844 3.899192 2.831900 16 C 3.048930 2.918562 3.098039 2.727398 2.159008 17 C 2.708687 2.167233 2.730711 3.096433 2.913764 18 C 2.893129 2.833622 3.897996 4.318902 3.766634 19 O 3.319127 3.722037 4.681964 4.680693 3.717871 20 H 3.898083 3.621211 3.353067 2.668438 2.399169 21 H 3.377411 2.400942 2.665073 3.345711 3.612876 22 O 3.462784 3.371127 4.622642 5.302471 4.835914 23 O 4.272759 4.845120 5.309030 4.627584 3.375220 6 7 8 9 10 6 C 0.000000 7 H 3.834188 0.000000 8 H 3.395132 2.493859 0.000000 9 H 2.171580 4.310802 2.508538 0.000000 10 H 3.391846 2.289541 4.172947 4.932393 0.000000 11 H 2.984913 2.902176 4.219393 4.506518 1.799895 12 H 2.165995 4.173926 4.888970 4.306571 2.495760 13 H 1.100612 4.932100 4.307569 2.508105 4.311181 14 H 3.474763 1.800457 2.599714 3.827772 2.899451 15 C 2.894767 4.647092 4.464685 3.903456 4.045299 16 C 2.704851 3.263032 3.668707 3.863765 2.721217 17 C 3.048896 2.723335 2.564274 3.377957 3.259643 18 C 3.398230 4.043585 2.961448 3.083172 4.643024 19 O 3.317933 4.984800 4.118323 3.462020 4.983810 20 H 3.378364 3.345315 4.406080 4.818443 2.235141 21 H 3.894288 2.230597 2.490885 4.055087 3.336284 22 O 4.264742 4.721586 3.111216 3.309746 5.696200 23 O 3.470343 5.702059 5.606697 4.705855 4.726462 11 12 13 14 15 11 H 0.000000 12 H 2.594396 0.000000 13 H 3.823957 2.506959 0.000000 14 H 2.259881 4.216999 4.505752 0.000000 15 C 4.846884 2.961723 3.085098 5.354760 0.000000 16 C 3.794290 2.558744 3.374270 4.195977 1.489422 17 C 4.194721 3.665867 3.864521 3.799708 2.329953 18 C 5.350482 4.460668 3.901455 4.848293 2.279519 19 O 5.656248 4.116580 3.462275 5.659139 1.408789 20 H 3.668130 2.490100 4.054664 4.424374 2.249359 21 H 4.418104 4.400476 4.816235 3.667292 3.349486 22 O 6.289724 5.600703 4.699914 5.436932 3.407123 23 O 5.439054 3.117260 3.318439 6.296581 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408819 0.000000 18 C 2.330100 1.488903 0.000000 19 O 2.360137 2.359865 1.409136 0.000000 20 H 1.092754 2.234127 3.347758 3.341817 0.000000 21 H 2.235476 1.093152 2.251770 3.344298 2.697161 22 O 3.538748 2.503468 1.220572 2.234794 4.535343 23 O 2.503736 3.538533 3.407267 2.234669 2.931062 21 22 23 21 H 0.000000 22 O 2.934429 0.000000 23 O 4.536408 4.439179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848604 0.700013 1.435389 2 6 0 1.308952 1.356117 0.296145 3 6 0 2.405073 0.755305 -0.516741 4 6 0 2.400192 -0.767339 -0.515538 5 6 0 1.299225 -1.358853 0.297942 6 6 0 0.844665 -0.697801 1.437066 7 1 0 2.356226 1.138355 -1.570376 8 1 0 1.160944 2.442964 0.187073 9 1 0 0.351146 1.256999 2.243885 10 1 0 2.349963 -1.151177 -1.568453 11 1 0 3.372606 -1.139847 -0.087340 12 1 0 1.148822 -2.445985 0.194940 13 1 0 0.346250 -1.251099 2.247491 14 1 0 3.381587 1.120015 -0.090531 15 6 0 -1.471796 -1.137209 -0.242401 16 6 0 -0.278821 -0.706834 -1.023405 17 6 0 -0.276731 0.701974 -1.028470 18 6 0 -1.464175 1.142295 -0.245574 19 8 0 -2.158323 0.005274 0.213779 20 1 0 0.136117 -1.353496 -1.800428 21 1 0 0.147539 1.343636 -1.805160 22 8 0 -1.939950 2.224038 0.059821 23 8 0 -1.957019 -2.215108 0.061702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576985 0.8575514 0.6506058 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 468.5636662822 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001261 -0.000118 0.005008 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) = -0.514970745266E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253480 -0.000419090 -0.000004870 2 6 0.000100166 -0.000458755 0.000239246 3 6 -0.000407006 0.000257980 -0.000133797 4 6 -0.000645433 -0.000217108 -0.000328379 5 6 0.000027837 0.000260462 0.000345880 6 6 0.000344847 0.000411664 -0.000081392 7 1 0.000189522 -0.000041740 -0.000049304 8 1 -0.000105663 -0.000018261 0.000019267 9 1 0.000042977 0.000093830 0.000042027 10 1 0.000330126 -0.000119062 -0.000164159 11 1 -0.000019395 0.000142854 0.000141556 12 1 -0.000050218 -0.000057658 -0.000107402 13 1 0.000026452 0.000009429 0.000002671 14 1 -0.000081600 0.000050261 -0.000062626 15 6 -0.000181266 0.000075433 0.000106316 16 6 0.000250909 0.000459136 -0.000573030 17 6 -0.000030521 -0.000207666 0.000470898 18 6 0.000029274 -0.000055708 0.000085265 19 8 -0.000144259 0.000085318 0.000045631 20 1 0.000131017 -0.000110910 0.000263268 21 1 -0.000251739 -0.000130860 -0.000096837 22 8 0.000108742 -0.000016968 -0.000130654 23 8 0.000081753 0.000007419 -0.000029576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645433 RMS 0.000218486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487940 RMS 0.000105559 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 36 37 38 39 40 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 --- -0.08199 0.00073 0.00409 0.00805 0.00960 Eigenvalues --- 0.01119 0.01301 0.01425 0.01588 0.01738 Eigenvalues --- 0.01775 0.02352 0.02609 0.02732 0.03014 Eigenvalues --- 0.03135 0.03398 0.03478 0.03932 0.04343 Eigenvalues --- 0.04757 0.05241 0.05506 0.05768 0.06029 Eigenvalues --- 0.06193 0.06991 0.08739 0.09261 0.09685 Eigenvalues --- 0.10705 0.11130 0.11857 0.12391 0.15297 Eigenvalues --- 0.16428 0.17031 0.18528 0.22674 0.24159 Eigenvalues --- 0.26416 0.26845 0.27952 0.30827 0.31329 Eigenvalues --- 0.31910 0.32964 0.34599 0.35390 0.36388 Eigenvalues --- 0.37071 0.37513 0.38318 0.45417 0.48730 Eigenvalues --- 0.54059 0.58217 0.65235 0.67044 0.73790 Eigenvalues --- 0.88508 1.17759 1.18862 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D65 D1 1 -0.46365 -0.21351 -0.19802 -0.18950 -0.18387 D50 D45 D66 D11 D41 1 0.18121 -0.17726 -0.17551 0.17281 -0.17089 RFO step: Lambda0=8.743161493D-08 Lambda=-1.98345719D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508729 RMS(Int)= 0.00001825 Iteration 2 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 -0.00040 0.00000 0.00000 0.00000 2.63227 R2 2.64150 -0.00049 0.00000 -0.00163 -0.00163 2.63987 R3 2.07987 0.00000 0.00000 0.00004 0.00004 2.07991 R4 2.81768 -0.00049 0.00000 -0.00206 -0.00206 2.81562 R5 2.08302 -0.00003 0.00000 0.00020 0.00020 2.08322 R6 4.09548 -0.00010 0.00000 -0.00888 -0.00888 4.08659 R7 2.87740 -0.00001 0.00000 0.00063 0.00063 2.87803 R8 2.12059 0.00016 0.00000 0.00065 0.00065 2.12124 R9 2.12814 -0.00002 0.00000 -0.00009 -0.00009 2.12805 R10 2.81802 -0.00038 0.00000 -0.00175 -0.00175 2.81626 R11 2.11994 0.00038 0.00000 0.00178 0.00178 2.12172 R12 2.12769 0.00012 0.00000 0.00025 0.00025 2.12794 R13 2.63291 -0.00028 0.00000 -0.00056 -0.00056 2.63235 R14 2.08306 0.00005 0.00000 0.00026 0.00026 2.08333 R15 2.07985 -0.00003 0.00000 0.00007 0.00007 2.07992 R16 4.21522 -0.00002 0.00000 0.00612 0.00612 4.22133 R17 4.22381 -0.00008 0.00000 -0.00759 -0.00759 4.21622 R18 2.81460 0.00007 0.00000 0.00011 0.00012 2.81472 R19 2.66222 -0.00001 0.00000 0.00036 0.00036 2.66259 R20 2.30654 -0.00003 0.00000 -0.00004 -0.00004 2.30650 R21 2.66228 -0.00038 0.00000 -0.00112 -0.00113 2.66116 R22 2.06501 0.00022 0.00000 0.00088 0.00088 2.06588 R23 2.81362 -0.00003 0.00000 0.00029 0.00028 2.81390 R24 2.06576 -0.00027 0.00000 -0.00069 -0.00069 2.06507 R25 2.66288 -0.00009 0.00000 -0.00030 -0.00030 2.66258 R26 2.30655 0.00001 0.00000 0.00002 0.00002 2.30657 A1 2.06341 0.00004 0.00000 -0.00013 -0.00013 2.06328 A2 2.10808 -0.00012 0.00000 -0.00148 -0.00148 2.10660 A3 2.09891 0.00008 0.00000 0.00194 0.00194 2.10085 A4 2.09329 0.00002 0.00000 -0.00080 -0.00080 2.09249 A5 2.09552 -0.00004 0.00000 -0.00201 -0.00201 2.09351 A6 1.68697 -0.00003 0.00000 0.00199 0.00199 1.68896 A7 2.02869 0.00001 0.00000 0.00095 0.00095 2.02964 A8 1.65393 0.00007 0.00000 0.00167 0.00167 1.65559 A9 1.71013 -0.00001 0.00000 0.00121 0.00121 1.71134 A10 1.98248 -0.00005 0.00000 -0.00077 -0.00078 1.98170 A11 1.92020 0.00007 0.00000 0.00196 0.00196 1.92215 A12 1.87614 -0.00006 0.00000 -0.00126 -0.00126 1.87488 A13 1.91979 -0.00004 0.00000 -0.00117 -0.00116 1.91862 A14 1.90321 0.00005 0.00000 0.00071 0.00071 1.90393 A15 1.85724 0.00002 0.00000 0.00062 0.00062 1.85787 A16 1.98172 -0.00001 0.00000 0.00079 0.00078 1.98250 A17 1.91937 -0.00004 0.00000 -0.00142 -0.00142 1.91795 A18 1.90538 -0.00009 0.00000 -0.00223 -0.00223 1.90315 A19 1.92114 0.00005 0.00000 -0.00004 -0.00004 1.92110 A20 1.87438 0.00005 0.00000 0.00186 0.00186 1.87624 A21 1.85711 0.00005 0.00000 0.00113 0.00113 1.85824 A22 2.09286 -0.00009 0.00000 0.00062 0.00061 2.09348 A23 2.02747 0.00014 0.00000 0.00194 0.00194 2.02941 A24 2.09417 -0.00003 0.00000 -0.00090 -0.00091 2.09327 A25 2.06299 0.00009 0.00000 0.00058 0.00058 2.06356 A26 2.10003 -0.00004 0.00000 0.00004 0.00004 2.10008 A27 2.10743 -0.00005 0.00000 -0.00045 -0.00045 2.10698 A28 1.74502 -0.00012 0.00000 -0.00380 -0.00380 1.74122 A29 1.74440 -0.00004 0.00000 0.00261 0.00260 1.74699 A30 1.90264 0.00006 0.00000 0.00013 0.00013 1.90277 A31 2.35215 -0.00007 0.00000 -0.00027 -0.00027 2.35188 A32 2.02837 0.00001 0.00000 0.00013 0.00013 2.02850 A33 1.86714 -0.00003 0.00000 0.00013 0.00012 1.86726 A34 2.10134 0.00002 0.00000 0.00122 0.00121 2.10256 A35 2.20018 0.00006 0.00000 0.00249 0.00248 2.20266 A36 1.87624 0.00004 0.00000 0.00194 0.00193 1.87817 A37 1.74455 0.00000 0.00000 -0.00137 -0.00136 1.74319 A38 1.54391 0.00003 0.00000 0.00419 0.00419 1.54811 A39 1.86780 0.00005 0.00000 -0.00005 -0.00005 1.86775 A40 2.20199 0.00000 0.00000 -0.00058 -0.00060 2.20139 A41 2.10545 -0.00009 0.00000 -0.00201 -0.00201 2.10344 A42 1.90249 0.00007 0.00000 0.00034 0.00033 1.90282 A43 2.35257 -0.00004 0.00000 -0.00066 -0.00066 2.35191 A44 2.02811 -0.00003 0.00000 0.00030 0.00031 2.02841 A45 1.88468 -0.00015 0.00000 -0.00056 -0.00057 1.88411 A46 1.82217 -0.00005 0.00000 -0.00092 -0.00095 1.82122 A47 1.82916 0.00002 0.00000 -0.00061 -0.00062 1.82854 D1 -0.58581 -0.00004 0.00000 -0.00263 -0.00263 -0.58844 D2 2.95135 -0.00001 0.00000 0.00251 0.00251 2.95386 D3 1.14939 0.00003 0.00000 0.00036 0.00036 1.14975 D4 2.72647 -0.00006 0.00000 -0.00500 -0.00500 2.72147 D5 -0.01955 -0.00003 0.00000 0.00014 0.00013 -0.01942 D6 -1.82151 0.00001 0.00000 -0.00201 -0.00201 -1.82353 D7 -0.00201 0.00001 0.00000 0.00071 0.00070 -0.00131 D8 -2.97411 0.00001 0.00000 -0.00039 -0.00039 -2.97450 D9 2.96982 0.00001 0.00000 0.00272 0.00272 2.97254 D10 -0.00228 0.00001 0.00000 0.00163 0.00163 -0.00065 D11 0.56106 0.00000 0.00000 0.00641 0.00640 0.56747 D12 2.72168 -0.00003 0.00000 0.00581 0.00581 2.72749 D13 -1.54606 0.00000 0.00000 0.00687 0.00687 -1.53919 D14 -2.96148 -0.00004 0.00000 0.00082 0.00082 -2.96065 D15 -0.80086 -0.00007 0.00000 0.00023 0.00023 -0.80063 D16 1.21459 -0.00003 0.00000 0.00129 0.00129 1.21588 D17 -1.19296 -0.00001 0.00000 0.00323 0.00323 -1.18973 D18 0.96766 -0.00004 0.00000 0.00263 0.00263 0.97029 D19 2.98311 -0.00001 0.00000 0.00370 0.00370 2.98680 D20 -1.00315 -0.00003 0.00000 0.00478 0.00478 -0.99837 D21 0.94332 0.00003 0.00000 0.00477 0.00477 0.94809 D22 3.05255 -0.00005 0.00000 0.00341 0.00341 3.05597 D23 1.10736 0.00000 0.00000 0.00461 0.00461 1.11197 D24 3.05383 0.00006 0.00000 0.00460 0.00460 3.05843 D25 -1.12012 -0.00002 0.00000 0.00324 0.00324 -1.11688 D26 -3.12746 0.00002 0.00000 0.00611 0.00612 -3.12134 D27 -1.18099 0.00009 0.00000 0.00611 0.00611 -1.17488 D28 0.92825 0.00000 0.00000 0.00475 0.00475 0.93299 D29 0.00065 0.00001 0.00000 -0.00809 -0.00809 -0.00744 D30 2.16185 0.00005 0.00000 -0.00866 -0.00867 2.15319 D31 -2.08995 0.00003 0.00000 -0.00940 -0.00940 -2.09935 D32 -2.16019 -0.00002 0.00000 -0.00919 -0.00919 -2.16938 D33 0.00101 0.00002 0.00000 -0.00976 -0.00977 -0.00876 D34 2.03239 0.00000 0.00000 -0.01050 -0.01050 2.02189 D35 2.09247 -0.00005 0.00000 -0.00969 -0.00970 2.08277 D36 -2.02952 -0.00002 0.00000 -0.01026 -0.01027 -2.03979 D37 0.00186 -0.00004 0.00000 -0.01100 -0.01100 -0.00914 D38 -0.59380 0.00002 0.00000 -0.00236 -0.00236 -0.59616 D39 1.60285 -0.00001 0.00000 -0.00279 -0.00280 1.60005 D40 -2.62116 0.00004 0.00000 -0.00221 -0.00221 -2.62337 D41 -0.56306 0.00005 0.00000 0.00704 0.00704 -0.55601 D42 2.96801 0.00001 0.00000 0.00274 0.00274 2.97075 D43 -2.72329 0.00006 0.00000 0.00836 0.00837 -2.71492 D44 0.80778 0.00003 0.00000 0.00407 0.00407 0.81184 D45 1.54509 -0.00005 0.00000 0.00602 0.00602 1.55111 D46 -1.20703 -0.00008 0.00000 0.00172 0.00172 -1.20531 D47 -1.60819 0.00000 0.00000 -0.00516 -0.00516 -1.61336 D48 0.58786 0.00000 0.00000 -0.00520 -0.00520 0.58265 D49 2.61354 0.00011 0.00000 -0.00241 -0.00241 2.61113 D50 0.58932 -0.00003 0.00000 -0.00315 -0.00314 0.58618 D51 -2.72251 -0.00003 0.00000 -0.00200 -0.00200 -2.72451 D52 -2.95667 0.00005 0.00000 0.00197 0.00196 -2.95470 D53 0.01468 0.00005 0.00000 0.00311 0.00311 0.01780 D54 -0.34869 -0.00005 0.00000 0.00727 0.00726 -0.34143 D55 0.35104 0.00002 0.00000 0.01218 0.01218 0.36322 D56 -0.00652 0.00007 0.00000 0.00217 0.00217 -0.00436 D57 -2.68062 -0.00004 0.00000 -0.00576 -0.00575 -2.68637 D58 3.12621 0.00001 0.00000 0.00029 0.00029 3.12650 D59 0.45211 -0.00010 0.00000 -0.00763 -0.00763 0.44449 D60 0.00574 0.00000 0.00000 0.00393 0.00393 0.00968 D61 -3.12884 0.00004 0.00000 0.00542 0.00542 -3.12342 D62 1.86550 -0.00007 0.00000 -0.00779 -0.00778 1.85772 D63 0.00458 -0.00010 0.00000 -0.00703 -0.00702 -0.00244 D64 -2.65005 0.00000 0.00000 -0.00094 -0.00095 -2.65099 D65 -1.77770 0.00003 0.00000 0.00021 0.00023 -1.77747 D66 2.64456 0.00000 0.00000 0.00098 0.00099 2.64555 D67 -0.01007 0.00010 0.00000 0.00706 0.00706 -0.00300 D68 -2.44204 0.00009 0.00000 -0.00215 -0.00215 -2.44418 D69 1.26190 -0.00001 0.00000 -0.01092 -0.01093 1.25098 D70 -1.95428 0.00004 0.00000 0.00816 0.00816 -1.94611 D71 1.19424 0.00006 0.00000 0.01199 0.01199 1.20624 D72 -0.00122 0.00010 0.00000 0.00971 0.00971 0.00849 D73 -3.13589 0.00012 0.00000 0.01354 0.01354 -3.12235 D74 2.68582 0.00004 0.00000 0.00447 0.00447 2.69030 D75 -0.44884 0.00005 0.00000 0.00830 0.00830 -0.44054 D76 0.67559 -0.00004 0.00000 -0.00386 -0.00386 0.67173 D77 -1.25594 -0.00011 0.00000 -0.00940 -0.00939 -1.26534 D78 2.43253 -0.00004 0.00000 -0.00312 -0.00312 2.42941 D79 -0.00288 -0.00006 0.00000 -0.00833 -0.00832 -0.01120 D80 3.13323 -0.00007 0.00000 -0.01136 -0.01136 3.12188 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.027629 0.001800 NO RMS Displacement 0.005085 0.001200 NO Predicted change in Energy=-9.906740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595544 2.408479 0.685037 2 6 0 0.643008 3.045492 0.663294 3 6 0 1.736837 2.572916 1.557835 4 6 0 1.706141 1.072260 1.815854 5 6 0 0.582499 0.372309 1.131387 6 6 0 -0.626668 1.032941 0.926745 7 1 0 2.734732 2.868504 1.137275 8 1 0 0.721265 4.084481 0.303230 9 1 0 -1.505270 2.937557 0.362717 10 1 0 2.685859 0.613011 1.516118 11 1 0 1.594035 0.891824 2.921693 12 1 0 0.611390 -0.729634 1.148175 13 1 0 -1.561741 0.466976 0.797349 14 1 0 1.629912 3.117320 2.537801 15 6 0 0.248188 0.116888 -1.670211 16 6 0 1.370218 0.668130 -0.860433 17 6 0 1.408065 2.055240 -1.100405 18 6 0 0.312105 2.361324 -2.060854 19 8 0 -0.370441 1.169142 -2.373978 20 1 0 2.219976 0.036488 -0.588281 21 1 0 2.292470 2.694764 -1.045436 22 8 0 -0.090399 3.373666 -2.611287 23 8 0 -0.215878 -0.997740 -1.849053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392935 0.000000 3 C 2.495760 1.489964 0.000000 4 C 2.891709 2.520374 1.522986 0.000000 5 C 2.394369 2.714531 2.521315 1.490301 0.000000 6 C 1.396960 2.394127 2.890667 2.496810 1.392982 7 H 3.392179 2.152044 1.122513 2.178293 3.295926 8 H 2.165351 1.102393 2.211390 3.511621 3.805959 9 H 1.100643 2.171888 3.474555 3.987995 3.395605 10 H 3.831711 3.288999 2.177984 1.122764 2.151762 11 H 3.478092 3.262377 2.169464 1.126057 2.120918 12 H 3.393956 3.806268 3.513017 2.211583 1.102449 13 H 2.171540 3.395236 3.986721 3.476029 2.172167 14 H 2.981248 2.119649 1.126118 2.170089 3.257324 15 C 3.392708 3.765349 4.320698 3.897565 2.833012 16 C 3.046558 2.915892 3.100103 2.727394 2.162258 17 C 2.706849 2.162532 2.728061 3.091871 2.914568 18 C 2.892398 2.828173 3.894809 4.316699 3.770901 19 O 3.308202 3.711170 4.676575 4.677208 3.718954 20 H 3.895489 3.620411 3.357485 2.667718 2.398200 21 H 3.378923 2.400728 2.664694 3.341150 3.613359 22 O 3.471672 3.371715 4.621857 5.303169 4.844434 23 O 4.262404 4.837076 5.307502 4.627160 3.376013 6 7 8 9 10 6 C 0.000000 7 H 3.835704 0.000000 8 H 3.393758 2.495652 0.000000 9 H 2.172011 4.310722 2.505281 0.000000 10 H 3.390654 2.287610 4.169152 4.929443 0.000000 11 H 2.988520 2.896998 4.220324 4.509886 1.801515 12 H 2.165291 4.177953 4.888937 4.306446 2.498299 13 H 1.100646 4.933819 4.306113 2.509156 4.310460 14 H 3.468759 1.801114 2.598913 3.820035 2.903519 15 C 2.889413 4.651481 4.456463 3.894045 4.042409 16 C 2.704560 3.270226 3.666975 3.861972 2.716973 17 C 3.048699 2.725556 2.561192 3.377385 3.249457 18 C 3.401711 4.044055 2.953908 3.083600 4.635303 19 O 3.313454 4.985863 4.105906 3.450308 4.978262 20 H 3.375145 3.356014 4.407627 4.816436 2.231125 21 H 3.895192 2.233833 2.493771 4.057668 3.324156 22 O 4.276008 4.721045 3.107807 3.322160 5.688962 23 O 3.463737 5.707198 5.598172 4.694787 4.726413 11 12 13 14 15 11 H 0.000000 12 H 2.596166 0.000000 13 H 3.827826 2.505484 0.000000 14 H 2.258649 4.215151 4.498904 0.000000 15 C 4.847413 2.965100 3.080139 5.349684 0.000000 16 C 3.795340 2.562044 3.374180 4.196899 1.489483 17 C 4.191108 3.666923 3.865721 3.796547 2.329635 18 C 5.350565 4.465586 3.907579 4.843116 2.279075 19 O 5.655103 4.120061 3.459703 5.649989 1.408981 20 H 3.666513 2.487926 4.050515 4.428554 2.250552 21 H 4.413221 4.400507 4.818074 3.668396 3.348862 22 O 6.293705 5.609200 4.715134 5.434914 3.406885 23 O 5.441163 3.120839 3.310617 6.291673 1.220548 16 17 18 19 20 16 C 0.000000 17 C 1.408223 0.000000 18 C 2.329704 1.489053 0.000000 19 O 2.360450 2.360135 1.408975 0.000000 20 H 1.093218 2.235359 3.348628 3.343932 0.000000 21 H 2.234283 1.092788 2.250356 3.344195 2.698274 22 O 3.538194 2.503279 1.220583 2.234874 4.535101 23 O 2.503637 3.538128 3.406896 2.234908 2.931307 21 22 23 21 H 0.000000 22 O 2.931016 0.000000 23 O 4.535659 4.439137 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843087 0.690375 1.438893 2 6 0 1.299862 1.355988 0.303735 3 6 0 2.401329 0.767731 -0.509110 4 6 0 2.401867 -0.755205 -0.521332 5 6 0 1.306997 -1.358499 0.290022 6 6 0 0.847554 -0.706561 1.432076 7 1 0 2.356986 1.158781 -1.560371 8 1 0 1.146469 2.443102 0.204125 9 1 0 0.344220 1.241293 2.250704 10 1 0 2.348539 -1.128739 -1.578795 11 1 0 3.378553 -1.125646 -0.100784 12 1 0 1.160885 -2.445758 0.180875 13 1 0 0.352542 -1.267822 2.239151 14 1 0 3.373638 1.132837 -0.073846 15 6 0 -1.466756 -1.138971 -0.242947 16 6 0 -0.277691 -0.703657 -1.027287 17 6 0 -0.276679 0.704564 -1.025442 18 6 0 -1.466510 1.140104 -0.243210 19 8 0 -2.153967 0.000698 0.219790 20 1 0 0.139828 -1.348651 -1.804968 21 1 0 0.144321 1.349616 -1.800589 22 8 0 -1.949801 2.220205 0.056177 23 8 0 -1.949275 -2.218932 0.058047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579782 0.8583545 0.6510757 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 468.6498787083 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001956 0.000078 -0.001596 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515021173923E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163980 0.000307727 0.000001879 2 6 -0.000117246 0.000277618 -0.000228655 3 6 0.000286770 -0.000105782 0.000136617 4 6 0.000374068 0.000004614 0.000049362 5 6 -0.000125536 -0.000088882 -0.000020579 6 6 -0.000184298 -0.000251311 0.000077683 7 1 -0.000071089 0.000010898 0.000001041 8 1 0.000045641 -0.000001017 -0.000020269 9 1 -0.000033165 -0.000068967 -0.000029679 10 1 -0.000165453 -0.000006220 0.000113345 11 1 -0.000002389 -0.000078223 -0.000002313 12 1 0.000071781 0.000052667 -0.000025927 13 1 -0.000007232 -0.000013910 -0.000015588 14 1 0.000049665 0.000003953 0.000044372 15 6 0.000088065 0.000013060 -0.000007988 16 6 0.000003811 -0.000419204 0.000039525 17 6 0.000080687 0.000116096 -0.000079334 18 6 -0.000092634 0.000066908 -0.000064247 19 8 0.000073159 -0.000055244 0.000019567 20 1 -0.000117083 0.000154558 -0.000051110 21 1 0.000062530 0.000086400 0.000032777 22 8 -0.000032638 0.000002642 0.000027259 23 8 -0.000023437 -0.000008381 0.000002263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419204 RMS 0.000121189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392742 RMS 0.000065966 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 36 37 38 39 40 41 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08156 -0.00025 0.00377 0.00827 0.00976 Eigenvalues --- 0.01124 0.01302 0.01425 0.01588 0.01756 Eigenvalues --- 0.01787 0.02358 0.02606 0.02733 0.03015 Eigenvalues --- 0.03137 0.03398 0.03469 0.03933 0.04337 Eigenvalues --- 0.04754 0.05246 0.05523 0.05766 0.06068 Eigenvalues --- 0.06179 0.06993 0.08752 0.09238 0.09695 Eigenvalues --- 0.10725 0.11132 0.11860 0.12391 0.15305 Eigenvalues --- 0.16434 0.17036 0.18556 0.22680 0.24161 Eigenvalues --- 0.26423 0.26986 0.28031 0.30875 0.31369 Eigenvalues --- 0.31950 0.32975 0.34613 0.35405 0.36388 Eigenvalues --- 0.37080 0.37545 0.38365 0.45399 0.48730 Eigenvalues --- 0.54123 0.58242 0.65260 0.67102 0.73791 Eigenvalues --- 0.88626 1.17759 1.18863 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D65 D1 1 -0.46181 -0.20916 -0.19751 -0.19230 -0.18352 D50 D66 D45 D11 D41 1 0.18122 -0.17845 -0.17833 0.17214 -0.17123 RFO step: Lambda0=2.028217178D-11 Lambda=-2.54112005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06306665 RMS(Int)= 0.00320347 Iteration 2 RMS(Cart)= 0.00378601 RMS(Int)= 0.00093102 Iteration 3 RMS(Cart)= 0.00000950 RMS(Int)= 0.00093098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00023 0.00000 -0.00371 -0.00349 2.62877 R2 2.63987 0.00028 0.00000 -0.00466 -0.00409 2.63578 R3 2.07991 0.00000 0.00000 0.00065 0.00065 2.08056 R4 2.81562 0.00039 0.00000 -0.00861 -0.00901 2.80661 R5 2.08322 0.00001 0.00000 0.00014 0.00014 2.08336 R6 4.08659 0.00009 0.00000 0.01330 0.01352 4.10011 R7 2.87803 0.00011 0.00000 0.00001 0.00005 2.87807 R8 2.12124 -0.00007 0.00000 0.00497 0.00535 2.12660 R9 2.12805 0.00004 0.00000 -0.00145 -0.00145 2.12661 R10 2.81626 0.00019 0.00000 -0.00791 -0.00794 2.80832 R11 2.12172 -0.00016 0.00000 0.00429 0.00463 2.12635 R12 2.12794 0.00001 0.00000 -0.00047 -0.00047 2.12746 R13 2.63235 0.00013 0.00000 0.00100 0.00132 2.63367 R14 2.08333 -0.00005 0.00000 0.00110 0.00110 2.08443 R15 2.07992 0.00002 0.00000 -0.00009 -0.00009 2.07983 R16 4.22133 -0.00001 0.00000 -0.11297 -0.11283 4.10851 R17 4.21622 0.00004 0.00000 0.09013 0.09001 4.30622 R18 2.81472 -0.00008 0.00000 0.00325 0.00317 2.81789 R19 2.66259 -0.00001 0.00000 0.00001 0.00018 2.66277 R20 2.30650 0.00002 0.00000 -0.00009 -0.00009 2.30642 R21 2.66116 0.00025 0.00000 -0.00538 -0.00623 2.65492 R22 2.06588 -0.00018 0.00000 0.00671 0.00623 2.07211 R23 2.81390 0.00008 0.00000 -0.00118 -0.00123 2.81267 R24 2.06507 0.00009 0.00000 -0.00245 -0.00325 2.06182 R25 2.66258 0.00004 0.00000 -0.00034 -0.00015 2.66243 R26 2.30657 0.00000 0.00000 -0.00002 -0.00002 2.30654 A1 2.06328 -0.00003 0.00000 0.00432 0.00364 2.06692 A2 2.10660 0.00009 0.00000 -0.00816 -0.00780 2.09879 A3 2.10085 -0.00006 0.00000 0.00529 0.00563 2.10648 A4 2.09249 -0.00001 0.00000 0.01520 0.01469 2.10718 A5 2.09351 0.00000 0.00000 -0.00704 -0.00691 2.08660 A6 1.68896 0.00007 0.00000 -0.01199 -0.01055 1.67841 A7 2.02964 0.00001 0.00000 -0.00233 -0.00198 2.02766 A8 1.65559 -0.00007 0.00000 -0.01404 -0.01641 1.63918 A9 1.71134 -0.00001 0.00000 0.01158 0.01232 1.72366 A10 1.98170 -0.00001 0.00000 0.00127 -0.00159 1.98011 A11 1.92215 -0.00004 0.00000 -0.00513 -0.00618 1.91597 A12 1.87488 0.00004 0.00000 0.00705 0.00860 1.88348 A13 1.91862 0.00004 0.00000 -0.00597 -0.00332 1.91531 A14 1.90393 -0.00001 0.00000 0.00385 0.00412 1.90805 A15 1.85787 -0.00003 0.00000 -0.00075 -0.00128 1.85658 A16 1.98250 -0.00002 0.00000 0.00177 -0.00078 1.98172 A17 1.91795 0.00001 0.00000 -0.00563 -0.00368 1.91427 A18 1.90315 0.00007 0.00000 -0.00571 -0.00552 1.89764 A19 1.92110 0.00002 0.00000 0.00605 0.00590 1.92700 A20 1.87624 -0.00004 0.00000 -0.00426 -0.00323 1.87301 A21 1.85824 -0.00003 0.00000 0.00816 0.00774 1.86597 A22 2.09348 0.00011 0.00000 -0.01633 -0.01702 2.07646 A23 2.02941 -0.00011 0.00000 0.00849 0.00876 2.03817 A24 2.09327 0.00001 0.00000 -0.00122 -0.00097 2.09230 A25 2.06356 -0.00005 0.00000 -0.00177 -0.00239 2.06117 A26 2.10008 0.00003 0.00000 -0.00010 0.00024 2.10031 A27 2.10698 0.00002 0.00000 0.00360 0.00382 2.11080 A28 1.74122 0.00006 0.00000 0.06180 0.05880 1.80002 A29 1.74699 0.00006 0.00000 -0.05295 -0.05464 1.69235 A30 1.90277 0.00000 0.00000 0.00035 0.00008 1.90285 A31 2.35188 0.00002 0.00000 -0.00113 -0.00100 2.35088 A32 2.02850 -0.00001 0.00000 0.00081 0.00094 2.02944 A33 1.86726 0.00000 0.00000 0.00039 0.00066 1.86792 A34 2.10256 0.00001 0.00000 -0.00245 -0.00130 2.10126 A35 2.20266 -0.00002 0.00000 0.00137 0.00003 2.20269 A36 1.87817 0.00004 0.00000 -0.01829 -0.01906 1.85911 A37 1.74319 -0.00001 0.00000 0.03829 0.03957 1.78275 A38 1.54811 -0.00003 0.00000 -0.01218 -0.01276 1.53534 A39 1.86775 -0.00003 0.00000 -0.00051 -0.00039 1.86736 A40 2.20139 0.00000 0.00000 0.00419 0.00318 2.20457 A41 2.10344 0.00004 0.00000 -0.00582 -0.00478 2.09866 A42 1.90282 -0.00006 0.00000 0.00302 0.00279 1.90561 A43 2.35191 0.00004 0.00000 -0.00198 -0.00187 2.35003 A44 2.02841 0.00002 0.00000 -0.00100 -0.00089 2.02752 A45 1.88411 0.00010 0.00000 -0.00311 -0.00312 1.88099 A46 1.82122 0.00005 0.00000 0.03380 0.03025 1.85147 A47 1.82854 0.00002 0.00000 -0.04144 -0.04556 1.78298 D1 -0.58844 0.00002 0.00000 0.02261 0.02389 -0.56455 D2 2.95386 0.00001 0.00000 0.00663 0.00747 2.96133 D3 1.14975 -0.00002 0.00000 0.00220 0.00119 1.15093 D4 2.72147 0.00004 0.00000 0.01238 0.01326 2.73473 D5 -0.01942 0.00003 0.00000 -0.00360 -0.00316 -0.02257 D6 -1.82353 0.00000 0.00000 -0.00803 -0.00944 -1.83297 D7 -0.00131 0.00000 0.00000 0.02083 0.02029 0.01898 D8 -2.97450 0.00002 0.00000 0.00905 0.00850 -2.96600 D9 2.97254 -0.00001 0.00000 0.02968 0.02962 3.00216 D10 -0.00065 0.00001 0.00000 0.01791 0.01783 0.01718 D11 0.56747 0.00002 0.00000 -0.10718 -0.10733 0.46014 D12 2.72749 0.00004 0.00000 -0.11804 -0.11752 2.60997 D13 -1.53919 0.00001 0.00000 -0.11769 -0.11753 -1.65671 D14 -2.96065 0.00003 0.00000 -0.09301 -0.09270 -3.05336 D15 -0.80063 0.00005 0.00000 -0.10387 -0.10289 -0.90353 D16 1.21588 0.00002 0.00000 -0.10352 -0.10290 1.11297 D17 -1.18973 -0.00001 0.00000 -0.08768 -0.08766 -1.27739 D18 0.97029 0.00000 0.00000 -0.09854 -0.09785 0.87244 D19 2.98680 -0.00003 0.00000 -0.09819 -0.09786 2.88894 D20 -0.99837 0.00000 0.00000 -0.06809 -0.06767 -1.06604 D21 0.94809 -0.00003 0.00000 -0.05866 -0.05827 0.88982 D22 3.05597 0.00001 0.00000 -0.06394 -0.06260 2.99337 D23 1.11197 -0.00001 0.00000 -0.05727 -0.05731 1.05466 D24 3.05843 -0.00003 0.00000 -0.04784 -0.04791 3.01052 D25 -1.11688 0.00000 0.00000 -0.05312 -0.05224 -1.16912 D26 -3.12134 -0.00001 0.00000 -0.06055 -0.06071 3.10113 D27 -1.17488 -0.00004 0.00000 -0.05113 -0.05131 -1.22619 D28 0.93299 -0.00001 0.00000 -0.05640 -0.05564 0.87736 D29 -0.00744 -0.00004 0.00000 0.13710 0.13675 0.12931 D30 2.15319 -0.00003 0.00000 0.14200 0.14110 2.29429 D31 -2.09935 -0.00002 0.00000 0.14537 0.14518 -1.95417 D32 -2.16938 -0.00001 0.00000 0.14750 0.14850 -2.02088 D33 -0.00876 0.00000 0.00000 0.15240 0.15285 0.14409 D34 2.02189 0.00001 0.00000 0.15576 0.15693 2.17882 D35 2.08277 0.00000 0.00000 0.14956 0.14956 2.23233 D36 -2.03979 0.00002 0.00000 0.15446 0.15390 -1.88588 D37 -0.00914 0.00002 0.00000 0.15782 0.15798 0.14885 D38 -0.59616 0.00000 0.00000 0.09896 0.10138 -0.49478 D39 1.60005 -0.00001 0.00000 0.09267 0.09267 1.69272 D40 -2.62337 -0.00001 0.00000 0.09367 0.09509 -2.52828 D41 -0.55601 -0.00001 0.00000 -0.10019 -0.09933 -0.65534 D42 2.97075 -0.00004 0.00000 -0.07529 -0.07489 2.89586 D43 -2.71492 -0.00002 0.00000 -0.09873 -0.09846 -2.81339 D44 0.81184 -0.00005 0.00000 -0.07384 -0.07403 0.73781 D45 1.55111 0.00003 0.00000 -0.10922 -0.10896 1.44215 D46 -1.20531 0.00001 0.00000 -0.08433 -0.08453 -1.28984 D47 -1.61336 0.00004 0.00000 0.08667 0.08754 -1.52582 D48 0.58265 0.00003 0.00000 0.08922 0.08810 0.67076 D49 2.61113 -0.00003 0.00000 0.09178 0.09166 2.70279 D50 0.58618 0.00003 0.00000 0.01542 0.01471 0.60089 D51 -2.72451 0.00000 0.00000 0.02686 0.02621 -2.69830 D52 -2.95470 0.00003 0.00000 -0.00843 -0.00850 -2.96321 D53 0.01780 0.00000 0.00000 0.00302 0.00300 0.02079 D54 -0.34143 -0.00001 0.00000 -0.15098 -0.15239 -0.49382 D55 0.36322 -0.00006 0.00000 -0.13302 -0.13225 0.23097 D56 -0.00436 -0.00002 0.00000 -0.00399 -0.00399 -0.00835 D57 -2.68637 -0.00001 0.00000 -0.00317 -0.00291 -2.68928 D58 3.12650 0.00000 0.00000 -0.00063 -0.00073 3.12577 D59 0.44449 0.00001 0.00000 0.00018 0.00035 0.44484 D60 0.00968 0.00001 0.00000 -0.00558 -0.00556 0.00411 D61 -3.12342 -0.00001 0.00000 -0.00822 -0.00814 -3.13155 D62 1.85772 0.00002 0.00000 0.04674 0.04777 1.90549 D63 -0.00244 0.00003 0.00000 0.01134 0.01133 0.00889 D64 -2.65099 0.00001 0.00000 0.01775 0.01703 -2.63397 D65 -1.77747 0.00002 0.00000 0.04454 0.04616 -1.73131 D66 2.64555 0.00002 0.00000 0.00913 0.00973 2.65528 D67 -0.00300 0.00001 0.00000 0.01555 0.01543 0.01243 D68 -2.44418 -0.00001 0.00000 0.09986 0.09964 -2.34455 D69 1.25098 -0.00001 0.00000 0.10142 0.10088 1.35186 D70 -1.94611 -0.00005 0.00000 -0.01040 -0.01026 -1.95638 D71 1.20624 -0.00004 0.00000 -0.01478 -0.01468 1.19155 D72 0.00849 -0.00003 0.00000 -0.01518 -0.01519 -0.00670 D73 -3.12235 -0.00001 0.00000 -0.01956 -0.01961 3.14123 D74 2.69030 -0.00002 0.00000 -0.01788 -0.01787 2.67242 D75 -0.44054 -0.00001 0.00000 -0.02226 -0.02230 -0.46283 D76 0.67173 0.00007 0.00000 0.07379 0.07213 0.74386 D77 -1.26534 0.00005 0.00000 0.10525 0.10525 -1.16008 D78 2.42941 0.00005 0.00000 0.11059 0.11013 2.53954 D79 -0.01120 0.00001 0.00000 0.01266 0.01264 0.00143 D80 3.12188 0.00000 0.00000 0.01611 0.01613 3.13800 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.270704 0.001800 NO RMS Displacement 0.063293 0.001200 NO Predicted change in Energy=-8.211346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586467 2.425226 0.704720 2 6 0 0.656426 3.049898 0.693646 3 6 0 1.770347 2.538597 1.532427 4 6 0 1.662995 1.051153 1.841532 5 6 0 0.567563 0.369188 1.104342 6 6 0 -0.634380 1.045542 0.903791 7 1 0 2.754408 2.752343 1.030090 8 1 0 0.733836 4.101091 0.370486 9 1 0 -1.490059 2.982684 0.413283 10 1 0 2.648110 0.548815 1.633415 11 1 0 1.456566 0.924442 2.940972 12 1 0 0.585518 -0.733668 1.096069 13 1 0 -1.575671 0.494814 0.755508 14 1 0 1.773162 3.119914 2.496003 15 6 0 0.304171 0.103099 -1.661026 16 6 0 1.400960 0.713393 -0.855940 17 6 0 1.381457 2.094226 -1.114268 18 6 0 0.266453 2.342523 -2.068445 19 8 0 -0.360062 1.118875 -2.376912 20 1 0 2.278537 0.119580 -0.573823 21 1 0 2.237577 2.769818 -1.081642 22 8 0 -0.190123 3.333830 -2.614925 23 8 0 -0.110561 -1.033046 -1.824730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391087 0.000000 3 C 2.500505 1.485195 0.000000 4 C 2.870627 2.515115 1.523010 0.000000 5 C 2.391397 2.713444 2.517198 1.486102 0.000000 6 C 1.394795 2.393279 2.899502 2.481395 1.393680 7 H 3.372584 2.145521 1.125347 2.177996 3.235311 8 H 2.159499 1.102465 2.205867 3.511329 3.807005 9 H 1.100987 2.165760 3.475621 3.963894 3.397313 10 H 3.853036 3.332475 2.177131 1.125215 2.154266 11 H 3.380408 3.195037 2.165169 1.125805 2.114674 12 H 3.391948 3.805567 3.507413 2.214104 1.103032 13 H 2.169699 3.393308 3.997060 3.460913 2.175067 14 H 3.042883 2.121436 1.125352 2.172611 3.310089 15 C 3.432530 3.788428 4.275449 3.874677 2.790598 16 C 3.052196 2.900828 3.028549 2.731135 2.157714 17 C 2.700186 2.169685 2.711769 3.147065 2.925818 18 C 2.902544 2.877778 3.907227 4.348090 3.748506 19 O 3.354739 3.767019 4.673027 4.678954 3.679897 20 H 3.893446 3.581129 3.247489 2.660951 2.409558 21 H 3.359324 2.393769 2.665543 3.439317 3.651095 22 O 3.464490 3.426938 4.655789 5.338976 4.816237 23 O 4.310946 4.858078 5.250233 4.575026 3.317465 6 7 8 9 10 6 C 0.000000 7 H 3.796447 0.000000 8 H 3.390104 2.517322 0.000000 9 H 2.173777 4.295230 2.489653 0.000000 10 H 3.399093 2.287102 4.228250 4.953472 0.000000 11 H 2.921785 2.945690 4.149799 4.394106 1.808475 12 H 2.165805 4.106179 4.891151 4.311089 2.487527 13 H 1.100598 4.890952 4.299685 2.512757 4.314390 14 H 3.554493 1.801903 2.561391 3.873650 2.849586 15 C 2.889180 4.501584 4.505063 3.976686 4.067684 16 C 2.711012 3.089700 3.664105 3.888264 2.789150 17 C 3.039062 2.629902 2.579033 3.371701 3.397421 18 C 3.365687 3.994845 3.042925 3.107107 4.753257 19 O 3.292969 4.896509 4.199812 3.540603 5.045472 20 H 3.394972 3.119364 4.373814 4.834672 2.278756 21 H 3.893997 2.174127 2.478346 4.021863 3.531703 22 O 4.220781 4.721708 3.217930 3.314088 5.818958 23 O 3.469833 5.539604 5.647242 4.799771 4.698012 11 12 13 14 15 11 H 0.000000 12 H 2.629015 0.000000 13 H 3.762352 2.509161 0.000000 14 H 2.262372 4.268536 4.597298 0.000000 15 C 4.814666 2.894980 3.086565 5.342283 0.000000 16 C 3.803180 2.563059 3.391883 4.143114 1.491163 17 C 4.221257 3.676424 3.846919 3.773529 2.328965 18 C 5.340561 4.424806 3.844758 4.869157 2.276496 19 O 5.622974 4.048164 3.417487 5.683318 1.409077 20 H 3.698273 2.526437 4.094244 4.322180 2.253974 21 H 4.494087 4.443663 4.805374 3.624609 3.344418 22 O 6.275726 5.560363 4.619477 5.479218 3.404684 23 O 5.385124 3.017486 3.337444 6.282055 1.220503 16 17 18 19 20 16 C 0.000000 17 C 1.404925 0.000000 18 C 2.326229 1.488401 0.000000 19 O 2.361984 2.361878 1.408896 0.000000 20 H 1.096515 2.235187 3.350202 3.348421 0.000000 21 H 2.231536 1.091069 2.245371 3.339321 2.698763 22 O 3.534439 2.501690 1.220570 2.234179 4.537817 23 O 2.504655 3.537047 3.405291 2.235602 2.932763 21 22 23 21 H 0.000000 22 O 2.926226 0.000000 23 O 4.530751 4.438507 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870781 0.761428 1.411013 2 6 0 1.333593 1.373288 0.250602 3 6 0 2.380541 0.727914 -0.581982 4 6 0 2.408288 -0.789308 -0.452260 5 6 0 1.277635 -1.338079 0.340817 6 6 0 0.829753 -0.632043 1.455832 7 1 0 2.239342 1.014597 -1.661000 8 1 0 1.215986 2.462365 0.126069 9 1 0 0.409386 1.363195 2.209238 10 1 0 2.433158 -1.256716 -1.475500 11 1 0 3.359996 -1.090202 0.068464 12 1 0 1.104463 -2.425311 0.272854 13 1 0 0.319897 -1.146846 2.284289 14 1 0 3.377540 1.146589 -0.270340 15 6 0 -1.443780 -1.154367 -0.248746 16 6 0 -0.259972 -0.687264 -1.025908 17 6 0 -0.294908 0.717225 -1.024191 18 6 0 -1.491437 1.121599 -0.236701 19 8 0 -2.160814 -0.033206 0.214243 20 1 0 0.179148 -1.323278 -1.803729 21 1 0 0.099734 1.374314 -1.800671 22 8 0 -1.990061 2.190274 0.078095 23 8 0 -1.899328 -2.247200 0.047596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589394 0.8591192 0.6519001 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 468.7845499782 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.009949 -0.000817 -0.003304 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510898773498E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001602298 0.002867090 0.000257876 2 6 -0.001900901 0.002814926 -0.002370288 3 6 0.003882857 -0.000881636 0.000907293 4 6 0.005091882 0.000798547 0.001093954 5 6 -0.002792422 -0.001499203 -0.000397809 6 6 -0.001300389 -0.002611896 0.000324984 7 1 -0.000664694 0.000100235 0.001299065 8 1 0.000462590 0.000146421 -0.000476468 9 1 -0.000296046 -0.000697317 -0.000327854 10 1 -0.001807859 0.000540079 0.000573979 11 1 0.000542635 -0.000804509 0.000430741 12 1 0.000481753 0.000488194 -0.000324047 13 1 0.000164590 -0.000228064 -0.000355495 14 1 -0.000163745 -0.000246498 0.000357615 15 6 0.000635534 -0.000005559 0.000129850 16 6 0.000761559 -0.005867017 -0.000674073 17 6 0.000142588 0.001390174 -0.000310728 18 6 -0.001463374 0.001521932 -0.000420665 19 8 0.000675028 -0.000206328 0.000861939 20 1 -0.002037366 0.001428642 -0.000072780 21 1 0.001089709 0.001034189 -0.000066205 22 8 0.000098097 0.000043590 -0.000341107 23 8 0.000000272 -0.000125991 -0.000099777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867017 RMS 0.001489000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004374368 RMS 0.000762643 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 24 29 30 37 38 41 46 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 --- -0.08118 0.00094 0.00259 0.00860 0.00951 Eigenvalues --- 0.01131 0.01263 0.01358 0.01588 0.01683 Eigenvalues --- 0.01808 0.02380 0.02626 0.02734 0.03023 Eigenvalues --- 0.03128 0.03414 0.03486 0.03939 0.04323 Eigenvalues --- 0.04759 0.05215 0.05524 0.05757 0.06070 Eigenvalues --- 0.06248 0.06969 0.08734 0.09251 0.09607 Eigenvalues --- 0.10748 0.11147 0.11855 0.12369 0.15331 Eigenvalues --- 0.16365 0.17054 0.18511 0.22669 0.24163 Eigenvalues --- 0.26289 0.27176 0.28083 0.30818 0.31302 Eigenvalues --- 0.31809 0.32884 0.34487 0.35351 0.36387 Eigenvalues --- 0.37090 0.37521 0.38440 0.45320 0.48720 Eigenvalues --- 0.53520 0.58067 0.65088 0.66385 0.73753 Eigenvalues --- 0.87739 1.17759 1.18863 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D65 D1 1 0.46364 0.19881 0.19760 0.19226 0.18732 D66 D50 D45 D11 D41 1 0.18182 -0.17875 0.17750 -0.17238 0.17110 RFO step: Lambda0=1.124118592D-08 Lambda=-6.60926558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03404919 RMS(Int)= 0.00095536 Iteration 2 RMS(Cart)= 0.00108193 RMS(Int)= 0.00029069 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00029069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62877 0.00235 0.00000 0.00360 0.00369 2.63246 R2 2.63578 0.00299 0.00000 0.00594 0.00608 2.64186 R3 2.08056 -0.00002 0.00000 -0.00065 -0.00065 2.07992 R4 2.80661 0.00437 0.00000 0.01369 0.01354 2.82016 R5 2.08336 0.00031 0.00000 0.00001 0.00001 2.08337 R6 4.10011 0.00045 0.00000 -0.01783 -0.01773 4.08238 R7 2.87807 0.00078 0.00000 -0.00112 -0.00109 2.87698 R8 2.12660 -0.00103 0.00000 -0.00543 -0.00533 2.12127 R9 2.12661 0.00018 0.00000 0.00080 0.00080 2.12741 R10 2.80832 0.00331 0.00000 0.01051 0.01051 2.81883 R11 2.12635 -0.00198 0.00000 -0.00630 -0.00620 2.12015 R12 2.12746 0.00041 0.00000 0.00062 0.00062 2.12808 R13 2.63367 0.00081 0.00000 -0.00107 -0.00102 2.63265 R14 2.08443 -0.00048 0.00000 -0.00130 -0.00130 2.08313 R15 2.07983 0.00002 0.00000 -0.00016 -0.00016 2.07967 R16 4.10851 0.00050 0.00000 0.07988 0.07985 4.18836 R17 4.30622 0.00060 0.00000 -0.05709 -0.05706 4.24916 R18 2.81789 -0.00096 0.00000 -0.00474 -0.00477 2.81312 R19 2.66277 0.00026 0.00000 -0.00028 -0.00019 2.66258 R20 2.30642 0.00013 0.00000 0.00021 0.00021 2.30663 R21 2.65492 0.00349 0.00000 0.00869 0.00841 2.66333 R22 2.07211 -0.00221 0.00000 -0.00810 -0.00822 2.06389 R23 2.81267 0.00086 0.00000 0.00336 0.00333 2.81600 R24 2.06182 0.00149 0.00000 0.00531 0.00506 2.06688 R25 2.66243 0.00038 0.00000 -0.00048 -0.00039 2.66204 R26 2.30654 0.00015 0.00000 -0.00015 -0.00015 2.30640 A1 2.06692 -0.00043 0.00000 -0.00235 -0.00253 2.06439 A2 2.09879 0.00090 0.00000 0.00825 0.00831 2.10710 A3 2.10648 -0.00051 0.00000 -0.00746 -0.00738 2.09910 A4 2.10718 0.00005 0.00000 -0.00959 -0.00977 2.09740 A5 2.08660 0.00015 0.00000 0.00761 0.00761 2.09421 A6 1.67841 0.00026 0.00000 0.00703 0.00742 1.68583 A7 2.02766 -0.00008 0.00000 -0.00257 -0.00244 2.02522 A8 1.63918 -0.00062 0.00000 0.01240 0.01172 1.65090 A9 1.72366 0.00004 0.00000 -0.00779 -0.00751 1.71615 A10 1.98011 0.00011 0.00000 0.00382 0.00279 1.98290 A11 1.91597 -0.00026 0.00000 0.00352 0.00331 1.91928 A12 1.88348 0.00034 0.00000 -0.00510 -0.00461 1.87887 A13 1.91531 0.00014 0.00000 -0.00060 0.00021 1.91552 A14 1.90805 -0.00023 0.00000 -0.00283 -0.00264 1.90541 A15 1.85658 -0.00011 0.00000 0.00091 0.00068 1.85727 A16 1.98172 -0.00041 0.00000 -0.00022 -0.00100 1.98072 A17 1.91427 0.00043 0.00000 0.00372 0.00436 1.91864 A18 1.89764 0.00048 0.00000 0.00758 0.00767 1.90531 A19 1.92700 -0.00009 0.00000 -0.00279 -0.00290 1.92411 A20 1.87301 -0.00003 0.00000 -0.00040 -0.00010 1.87291 A21 1.86597 -0.00038 0.00000 -0.00835 -0.00851 1.85746 A22 2.07646 0.00112 0.00000 0.01212 0.01185 2.08831 A23 2.03817 -0.00078 0.00000 -0.00859 -0.00853 2.02964 A24 2.09230 -0.00015 0.00000 0.00322 0.00330 2.09560 A25 2.06117 -0.00020 0.00000 0.00134 0.00112 2.06229 A26 2.10031 0.00029 0.00000 0.00020 0.00029 2.10060 A27 2.11080 -0.00013 0.00000 -0.00316 -0.00309 2.10771 A28 1.80002 0.00051 0.00000 -0.03232 -0.03312 1.76691 A29 1.69235 0.00034 0.00000 0.03025 0.02985 1.72220 A30 1.90285 -0.00019 0.00000 0.00037 0.00028 1.90313 A31 2.35088 0.00012 0.00000 0.00095 0.00100 2.35187 A32 2.02944 0.00007 0.00000 -0.00133 -0.00129 2.02815 A33 1.86792 -0.00011 0.00000 -0.00060 -0.00053 1.86739 A34 2.10126 0.00049 0.00000 0.00338 0.00382 2.10508 A35 2.20269 -0.00033 0.00000 0.00077 0.00025 2.20294 A36 1.85911 0.00036 0.00000 0.01347 0.01318 1.87230 A37 1.78275 -0.00031 0.00000 -0.02334 -0.02301 1.75974 A38 1.53534 -0.00014 0.00000 0.01035 0.01022 1.54556 A39 1.86736 -0.00013 0.00000 -0.00039 -0.00029 1.86707 A40 2.20457 -0.00004 0.00000 -0.00017 -0.00061 2.20397 A41 2.09866 0.00022 0.00000 -0.00101 -0.00064 2.09802 A42 1.90561 -0.00102 0.00000 -0.00330 -0.00341 1.90221 A43 2.35003 0.00059 0.00000 0.00210 0.00215 2.35219 A44 2.02752 0.00044 0.00000 0.00118 0.00123 2.02875 A45 1.88099 0.00146 0.00000 0.00394 0.00396 1.88494 A46 1.85147 0.00066 0.00000 -0.00594 -0.00694 1.84453 A47 1.78298 0.00004 0.00000 0.01991 0.01868 1.80166 D1 -0.56455 0.00024 0.00000 -0.01662 -0.01620 -0.58074 D2 2.96133 -0.00009 0.00000 -0.00252 -0.00220 2.95913 D3 1.15093 -0.00032 0.00000 0.00046 0.00016 1.15109 D4 2.73473 0.00056 0.00000 -0.00483 -0.00450 2.73023 D5 -0.02257 0.00023 0.00000 0.00928 0.00950 -0.01308 D6 -1.83297 0.00000 0.00000 0.01225 0.01186 -1.82112 D7 0.01898 0.00005 0.00000 -0.00963 -0.00974 0.00924 D8 -2.96600 0.00035 0.00000 0.00225 0.00210 -2.96390 D9 3.00216 -0.00014 0.00000 -0.02000 -0.01991 2.98225 D10 0.01718 0.00016 0.00000 -0.00812 -0.00807 0.00911 D11 0.46014 0.00001 0.00000 0.06355 0.06354 0.52368 D12 2.60997 0.00008 0.00000 0.06814 0.06834 2.67830 D13 -1.65671 0.00000 0.00000 0.06827 0.06834 -1.58837 D14 -3.05336 0.00038 0.00000 0.05212 0.05229 -3.00107 D15 -0.90353 0.00044 0.00000 0.05671 0.05708 -0.84645 D16 1.11297 0.00036 0.00000 0.05684 0.05708 1.17006 D17 -1.27739 0.00008 0.00000 0.04929 0.04943 -1.22796 D18 0.87244 0.00015 0.00000 0.05389 0.05422 0.92666 D19 2.88894 0.00007 0.00000 0.05401 0.05422 2.94316 D20 -1.06604 0.00023 0.00000 0.03460 0.03470 -1.03134 D21 0.88982 0.00008 0.00000 0.02941 0.02946 0.91928 D22 2.99337 0.00025 0.00000 0.02875 0.02909 3.02246 D23 1.05466 0.00021 0.00000 0.02797 0.02796 1.08263 D24 3.01052 0.00006 0.00000 0.02278 0.02273 3.03325 D25 -1.16912 0.00023 0.00000 0.02212 0.02235 -1.14676 D26 3.10113 0.00001 0.00000 0.02670 0.02669 3.12782 D27 -1.22619 -0.00014 0.00000 0.02152 0.02145 -1.20475 D28 0.87736 0.00003 0.00000 0.02085 0.02107 0.89843 D29 0.12931 -0.00045 0.00000 -0.07926 -0.07929 0.05002 D30 2.29429 -0.00054 0.00000 -0.08022 -0.08047 2.21381 D31 -1.95417 -0.00049 0.00000 -0.08385 -0.08386 -2.03802 D32 -2.02088 -0.00030 0.00000 -0.08611 -0.08577 -2.10665 D33 0.14409 -0.00039 0.00000 -0.08707 -0.08695 0.05714 D34 2.17882 -0.00033 0.00000 -0.09070 -0.09033 2.08849 D35 2.23233 -0.00011 0.00000 -0.08524 -0.08520 2.14713 D36 -1.88588 -0.00020 0.00000 -0.08621 -0.08638 -1.97226 D37 0.14885 -0.00014 0.00000 -0.08983 -0.08976 0.05908 D38 -0.49478 0.00008 0.00000 -0.05277 -0.05196 -0.54674 D39 1.69272 0.00014 0.00000 -0.04590 -0.04595 1.64678 D40 -2.52828 -0.00013 0.00000 -0.04905 -0.04858 -2.57686 D41 -0.65534 0.00013 0.00000 0.05559 0.05582 -0.59952 D42 2.89586 -0.00029 0.00000 0.03775 0.03789 2.93375 D43 -2.81339 -0.00006 0.00000 0.05301 0.05305 -2.76034 D44 0.73781 -0.00048 0.00000 0.03517 0.03511 0.77293 D45 1.44215 0.00046 0.00000 0.06467 0.06474 1.50689 D46 -1.28984 0.00003 0.00000 0.04683 0.04681 -1.24303 D47 -1.52582 0.00006 0.00000 -0.04497 -0.04460 -1.57041 D48 0.67076 -0.00022 0.00000 -0.04457 -0.04481 0.62594 D49 2.70279 -0.00052 0.00000 -0.05124 -0.05120 2.65159 D50 0.60089 0.00000 0.00000 -0.00718 -0.00741 0.59348 D51 -2.69830 -0.00026 0.00000 -0.01881 -0.01898 -2.71728 D52 -2.96321 0.00030 0.00000 0.00852 0.00851 -2.95470 D53 0.02079 0.00004 0.00000 -0.00312 -0.00307 0.01773 D54 -0.49382 0.00010 0.00000 0.08115 0.08057 -0.41325 D55 0.23097 -0.00042 0.00000 0.06792 0.06834 0.29931 D56 -0.00835 -0.00016 0.00000 0.00047 0.00046 -0.00788 D57 -2.68928 -0.00013 0.00000 -0.00638 -0.00627 -2.69555 D58 3.12577 -0.00007 0.00000 -0.00126 -0.00130 3.12447 D59 0.44484 -0.00004 0.00000 -0.00811 -0.00804 0.43680 D60 0.00411 0.00013 0.00000 0.00266 0.00268 0.00679 D61 -3.13155 0.00006 0.00000 0.00402 0.00407 -3.12749 D62 1.90549 -0.00013 0.00000 -0.02394 -0.02371 1.88178 D63 0.00889 0.00013 0.00000 -0.00321 -0.00321 0.00568 D64 -2.63397 -0.00004 0.00000 0.00031 0.00010 -2.63387 D65 -1.73131 0.00013 0.00000 -0.01571 -0.01529 -1.74659 D66 2.65528 0.00039 0.00000 0.00502 0.00522 2.66049 D67 0.01243 0.00022 0.00000 0.00855 0.00852 0.02095 D68 -2.34455 -0.00053 0.00000 -0.05185 -0.05197 -2.39652 D69 1.35186 -0.00063 0.00000 -0.05996 -0.06017 1.29169 D70 -1.95638 -0.00027 0.00000 -0.00007 0.00003 -1.95635 D71 1.19155 -0.00006 0.00000 0.00320 0.00329 1.19484 D72 -0.00670 -0.00005 0.00000 0.00499 0.00498 -0.00172 D73 3.14123 0.00017 0.00000 0.00826 0.00825 -3.13371 D74 2.67242 0.00003 0.00000 0.00199 0.00192 2.67434 D75 -0.46283 0.00024 0.00000 0.00526 0.00518 -0.45765 D76 0.74386 0.00060 0.00000 -0.03541 -0.03582 0.70804 D77 -1.16008 0.00026 0.00000 -0.06026 -0.06019 -1.22027 D78 2.53954 0.00017 0.00000 -0.05652 -0.05658 2.48296 D79 0.00143 -0.00005 0.00000 -0.00466 -0.00467 -0.00324 D80 3.13800 -0.00022 0.00000 -0.00724 -0.00725 3.13076 Item Value Threshold Converged? Maximum Force 0.004374 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.147734 0.001800 NO RMS Displacement 0.033924 0.001200 NO Predicted change in Energy=-3.883789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591897 2.419386 0.691877 2 6 0 0.650730 3.048716 0.672545 3 6 0 1.754458 2.556561 1.548166 4 6 0 1.688599 1.061974 1.830435 5 6 0 0.572598 0.371639 1.121183 6 6 0 -0.632457 1.040224 0.917047 7 1 0 2.748068 2.813284 1.093304 8 1 0 0.734194 4.093165 0.329608 9 1 0 -1.499706 2.957402 0.379078 10 1 0 2.668796 0.580614 1.573056 11 1 0 1.534743 0.900621 2.934276 12 1 0 0.598976 -0.730383 1.125467 13 1 0 -1.569521 0.480846 0.775126 14 1 0 1.695079 3.119553 2.521248 15 6 0 0.276663 0.108873 -1.667702 16 6 0 1.384787 0.687363 -0.859332 17 6 0 1.394256 2.074830 -1.106673 18 6 0 0.285658 2.353929 -2.062547 19 8 0 -0.365758 1.144547 -2.374730 20 1 0 2.244815 0.076331 -0.576819 21 1 0 2.266962 2.733026 -1.068745 22 8 0 -0.146676 3.356251 -2.608478 23 8 0 -0.162605 -1.016416 -1.842817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393037 0.000000 3 C 2.501486 1.492362 0.000000 4 C 2.887827 2.522900 1.522433 0.000000 5 C 2.394498 2.715534 2.520515 1.491663 0.000000 6 C 1.398011 2.395912 2.897405 2.494404 1.393139 7 H 3.386984 2.152044 1.122527 2.175528 3.270333 8 H 2.165939 1.102472 2.210650 3.514468 3.808210 9 H 1.100646 2.172288 3.480951 3.983010 3.395782 10 H 3.845735 3.312860 2.177384 1.121935 2.154509 11 H 3.443487 3.242101 2.170648 1.126131 2.119635 12 H 3.395176 3.806495 3.509674 2.212872 1.102345 13 H 2.172698 3.396173 3.994373 3.473720 2.172637 14 H 3.011161 2.124473 1.125777 2.170460 3.281947 15 C 3.414744 3.776156 4.303122 3.890877 2.816825 16 C 3.051792 2.908862 3.070278 2.732670 2.163741 17 C 2.701538 2.160301 2.722129 3.120756 2.922213 18 C 2.891581 2.845476 3.903292 4.335055 3.761376 19 O 3.328729 3.734300 4.677416 4.680878 3.701258 20 H 3.891842 3.596817 3.302659 2.660027 2.401402 21 H 3.372126 2.396655 2.672457 3.395904 3.639067 22 O 3.459520 3.390508 4.640205 5.323146 4.830697 23 O 4.291119 4.849109 5.285836 4.608627 3.354477 6 7 8 9 10 6 C 0.000000 7 H 3.821355 0.000000 8 H 3.396067 2.505397 0.000000 9 H 2.171889 4.309811 2.506534 0.000000 10 H 3.397038 2.285007 4.198436 4.944807 0.000000 11 H 2.964028 2.918838 4.197322 4.468475 1.800389 12 H 2.166775 4.144539 4.890632 4.308284 2.490623 13 H 1.100515 4.917629 4.307485 2.508995 4.313928 14 H 3.509202 1.800447 2.583506 3.849914 2.879827 15 C 2.893931 4.587464 4.480308 3.931782 4.055533 16 C 2.710961 3.192313 3.665561 3.873892 2.752560 17 C 3.045229 2.686637 2.563642 3.370668 3.322361 18 C 3.383303 4.029127 2.991410 3.084354 4.694849 19 O 3.304211 4.950541 4.149420 3.486509 5.011143 20 H 3.382222 3.245533 4.386177 4.820348 2.248561 21 H 3.900715 2.216384 2.480876 4.041574 3.431248 22 O 4.246091 4.730490 3.154572 3.303825 5.754673 23 O 3.473813 5.635550 5.624189 4.745091 4.715456 11 12 13 14 15 11 H 0.000000 12 H 2.609143 0.000000 13 H 3.804549 2.508424 0.000000 14 H 2.262732 4.239298 4.546353 0.000000 15 C 4.836097 2.934285 3.084504 5.350084 0.000000 16 C 3.802556 2.562602 3.382608 4.176141 1.488640 17 C 4.210437 3.672075 3.855635 3.787315 2.329968 18 C 5.351688 4.446862 3.873308 4.856318 2.279531 19 O 5.644197 4.086252 3.436733 5.667301 1.408976 20 H 3.675793 2.501470 4.067007 4.377378 2.250490 21 H 4.462962 4.426279 4.815680 3.655749 3.347569 22 O 6.291217 5.585598 4.662747 5.455472 3.407306 23 O 5.420023 3.077747 3.327887 6.293035 1.220614 16 17 18 19 20 16 C 0.000000 17 C 1.409373 0.000000 18 C 2.330934 1.490161 0.000000 19 O 2.360054 2.360306 1.408690 0.000000 20 H 1.092164 2.235665 3.351588 3.344946 0.000000 21 H 2.237593 1.093744 2.248760 3.340670 2.701946 22 O 3.539470 2.504381 1.220492 2.234786 4.539244 23 O 2.502904 3.538577 3.407117 2.234718 2.931300 21 22 23 21 H 0.000000 22 O 2.929988 0.000000 23 O 4.534347 4.439223 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853222 0.731313 1.424174 2 6 0 1.312219 1.366434 0.272438 3 6 0 2.395368 0.745820 -0.545345 4 6 0 2.408239 -0.775427 -0.486638 5 6 0 1.293923 -1.348575 0.322597 6 6 0 0.838106 -0.666404 1.448523 7 1 0 2.311269 1.083563 -1.612549 8 1 0 1.177789 2.454044 0.152110 9 1 0 0.365782 1.305488 2.226761 10 1 0 2.390903 -1.198402 -1.525642 11 1 0 3.373249 -1.119218 -0.018948 12 1 0 1.134781 -2.435723 0.233448 13 1 0 0.331771 -1.202983 2.265127 14 1 0 3.378916 1.138861 -0.163866 15 6 0 -1.457394 -1.147319 -0.246835 16 6 0 -0.269740 -0.700989 -1.025500 17 6 0 -0.283655 0.708315 -1.026395 18 6 0 -1.476791 1.132121 -0.240648 19 8 0 -2.156866 -0.014536 0.214417 20 1 0 0.163315 -1.342571 -1.795992 21 1 0 0.120683 1.359016 -1.807019 22 8 0 -1.965953 2.207185 0.066851 23 8 0 -1.930860 -2.231875 0.052275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574368 0.8580330 0.6509155 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 468.5908751710 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004124 0.000804 0.002012 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514504817640E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047802 -0.000809244 0.000278925 2 6 0.000865417 -0.000529612 0.000678744 3 6 -0.000711838 0.000366199 -0.000621150 4 6 -0.000891563 -0.000418162 -0.000404952 5 6 0.000701017 0.000502754 0.000547399 6 6 0.000344455 0.000833809 -0.000246764 7 1 0.000068762 0.000355697 0.000040281 8 1 -0.000077775 -0.000139215 -0.000146943 9 1 0.000048545 0.000042655 -0.000024963 10 1 0.000044266 -0.000160357 -0.000266348 11 1 0.000025250 0.000057111 0.000068795 12 1 -0.000029753 0.000073323 -0.000109879 13 1 -0.000045206 0.000043568 0.000017375 14 1 -0.000250815 -0.000060923 -0.000014108 15 6 0.000009541 -0.000058976 -0.000116369 16 6 -0.000586771 0.001045382 -0.000155358 17 6 0.000196092 -0.000196694 0.000006596 18 6 0.000348264 -0.000344137 0.000394695 19 8 -0.000278360 0.000047313 -0.000023792 20 1 0.000406452 -0.000117043 0.000024489 21 1 -0.000281041 -0.000455423 0.000170524 22 8 0.000073572 -0.000014592 -0.000057236 23 8 -0.000026313 -0.000063434 -0.000039962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045382 RMS 0.000365683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090046 RMS 0.000187944 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 29 30 37 38 40 41 42 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08128 0.00042 0.00388 0.00858 0.00938 Eigenvalues --- 0.01121 0.01239 0.01313 0.01613 0.01715 Eigenvalues --- 0.01807 0.02374 0.02604 0.02754 0.03026 Eigenvalues --- 0.03107 0.03419 0.03486 0.03946 0.04322 Eigenvalues --- 0.04742 0.05192 0.05536 0.05746 0.06101 Eigenvalues --- 0.06232 0.06995 0.08721 0.09247 0.09626 Eigenvalues --- 0.10756 0.11127 0.11877 0.12402 0.15343 Eigenvalues --- 0.16398 0.17062 0.18546 0.22683 0.24168 Eigenvalues --- 0.26389 0.27379 0.28276 0.30882 0.31459 Eigenvalues --- 0.31926 0.32985 0.34568 0.35398 0.36389 Eigenvalues --- 0.37098 0.37538 0.38431 0.45345 0.48723 Eigenvalues --- 0.53918 0.58217 0.65201 0.66735 0.73776 Eigenvalues --- 0.88252 1.17759 1.18862 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D65 D1 1 0.46758 0.21001 0.19490 0.18785 0.18588 D50 D66 D45 D11 D41 1 -0.17746 0.17739 0.17510 -0.17248 0.16931 RFO step: Lambda0=1.025406687D-08 Lambda=-2.46348537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04750728 RMS(Int)= 0.00191011 Iteration 2 RMS(Cart)= 0.00232161 RMS(Int)= 0.00058402 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00058402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 -0.00030 0.00000 0.00128 0.00135 2.63381 R2 2.64186 -0.00098 0.00000 -0.00788 -0.00747 2.63438 R3 2.07992 -0.00001 0.00000 0.00011 0.00011 2.08003 R4 2.82016 -0.00109 0.00000 -0.01286 -0.01320 2.80695 R5 2.08337 -0.00009 0.00000 -0.00082 -0.00082 2.08255 R6 4.08238 -0.00014 0.00000 0.01018 0.01029 4.09267 R7 2.87698 -0.00002 0.00000 0.00330 0.00342 2.88040 R8 2.12127 0.00009 0.00000 0.00045 0.00074 2.12201 R9 2.12741 -0.00003 0.00000 0.00146 0.00146 2.12887 R10 2.81883 -0.00105 0.00000 -0.01082 -0.01085 2.80799 R11 2.12015 0.00018 0.00000 0.00141 0.00153 2.12168 R12 2.12808 0.00006 0.00000 0.00076 0.00076 2.12884 R13 2.63265 -0.00016 0.00000 -0.00012 0.00020 2.63285 R14 2.08313 -0.00007 0.00000 -0.00002 -0.00002 2.08311 R15 2.07967 0.00001 0.00000 0.00075 0.00075 2.08042 R16 4.18836 -0.00009 0.00000 0.07178 0.07216 4.26052 R17 4.24916 -0.00008 0.00000 -0.08191 -0.08224 4.16692 R18 2.81312 0.00018 0.00000 0.00388 0.00381 2.81693 R19 2.66258 -0.00009 0.00000 0.00010 0.00010 2.66268 R20 2.30663 0.00007 0.00000 -0.00018 -0.00018 2.30644 R21 2.66333 -0.00072 0.00000 -0.00604 -0.00662 2.65671 R22 2.06389 0.00035 0.00000 0.00762 0.00717 2.07106 R23 2.81600 -0.00034 0.00000 -0.00448 -0.00444 2.81156 R24 2.06688 -0.00041 0.00000 -0.00703 -0.00733 2.05955 R25 2.66204 0.00000 0.00000 0.00199 0.00206 2.66410 R26 2.30640 -0.00001 0.00000 0.00047 0.00047 2.30687 A1 2.06439 -0.00004 0.00000 -0.00159 -0.00208 2.06231 A2 2.10710 -0.00005 0.00000 -0.00155 -0.00127 2.10584 A3 2.09910 0.00008 0.00000 0.00299 0.00324 2.10234 A4 2.09740 0.00004 0.00000 -0.00943 -0.00973 2.08767 A5 2.09421 -0.00003 0.00000 -0.00358 -0.00344 2.09077 A6 1.68583 -0.00018 0.00000 0.00269 0.00374 1.68957 A7 2.02522 -0.00001 0.00000 0.01092 0.01116 2.03638 A8 1.65090 0.00020 0.00000 0.01222 0.01070 1.66159 A9 1.71615 -0.00002 0.00000 -0.00947 -0.00925 1.70689 A10 1.98290 -0.00002 0.00000 -0.00122 -0.00263 1.98028 A11 1.91928 0.00006 0.00000 0.00411 0.00313 1.92241 A12 1.87887 -0.00010 0.00000 -0.00783 -0.00682 1.87205 A13 1.91552 -0.00005 0.00000 0.00723 0.00897 1.92449 A14 1.90541 0.00007 0.00000 -0.00531 -0.00563 1.89978 A15 1.85727 0.00004 0.00000 0.00288 0.00279 1.86006 A16 1.98072 -0.00007 0.00000 0.00352 0.00199 1.98271 A17 1.91864 0.00005 0.00000 0.00318 0.00440 1.92304 A18 1.90531 -0.00002 0.00000 -0.00609 -0.00603 1.89927 A19 1.92411 -0.00006 0.00000 -0.00871 -0.00865 1.91545 A20 1.87291 0.00007 0.00000 0.00339 0.00407 1.87698 A21 1.85746 0.00004 0.00000 0.00481 0.00440 1.86186 A22 2.08831 -0.00004 0.00000 0.00892 0.00853 2.09684 A23 2.02964 0.00009 0.00000 0.00012 0.00039 2.03002 A24 2.09560 -0.00004 0.00000 -0.00506 -0.00492 2.09068 A25 2.06229 0.00008 0.00000 0.00188 0.00165 2.06394 A26 2.10060 -0.00010 0.00000 -0.00119 -0.00101 2.09959 A27 2.10771 0.00002 0.00000 -0.00037 -0.00031 2.10740 A28 1.76691 -0.00020 0.00000 -0.04859 -0.05056 1.71635 A29 1.72220 -0.00003 0.00000 0.05058 0.05006 1.77226 A30 1.90313 -0.00009 0.00000 -0.00229 -0.00246 1.90067 A31 2.35187 0.00007 0.00000 0.00096 0.00104 2.35292 A32 2.02815 0.00002 0.00000 0.00132 0.00140 2.02955 A33 1.86739 0.00020 0.00000 0.00246 0.00276 1.87015 A34 2.10508 -0.00006 0.00000 -0.00536 -0.00498 2.10010 A35 2.20294 -0.00015 0.00000 -0.00647 -0.00736 2.19559 A36 1.87230 0.00002 0.00000 0.00988 0.00978 1.88208 A37 1.75974 0.00008 0.00000 -0.02660 -0.02587 1.73387 A38 1.54556 -0.00008 0.00000 -0.00092 -0.00146 1.54410 A39 1.86707 -0.00011 0.00000 -0.00084 -0.00093 1.86614 A40 2.20397 0.00011 0.00000 -0.00382 -0.00431 2.19966 A41 2.09802 0.00000 0.00000 0.01310 0.01364 2.11165 A42 1.90221 0.00030 0.00000 0.00295 0.00295 1.90516 A43 2.35219 -0.00017 0.00000 -0.00105 -0.00105 2.35114 A44 2.02875 -0.00013 0.00000 -0.00187 -0.00188 2.02688 A45 1.88494 -0.00030 0.00000 -0.00229 -0.00233 1.88261 A46 1.84453 -0.00008 0.00000 -0.03586 -0.03766 1.80687 A47 1.80166 0.00013 0.00000 0.04913 0.04667 1.84833 D1 -0.58074 -0.00010 0.00000 -0.01320 -0.01246 -0.59320 D2 2.95913 -0.00011 0.00000 -0.00966 -0.00926 2.94987 D3 1.15109 0.00003 0.00000 0.00081 0.00024 1.15133 D4 2.73023 -0.00004 0.00000 -0.01249 -0.01201 2.71822 D5 -0.01308 -0.00005 0.00000 -0.00895 -0.00881 -0.02189 D6 -1.82112 0.00009 0.00000 0.00152 0.00069 -1.82042 D7 0.00924 0.00006 0.00000 -0.02193 -0.02230 -0.01306 D8 -2.96390 0.00004 0.00000 -0.02406 -0.02446 -2.98837 D9 2.98225 -0.00001 0.00000 -0.02310 -0.02320 2.95905 D10 0.00911 -0.00003 0.00000 -0.02522 -0.02536 -0.01625 D11 0.52368 0.00005 0.00000 0.07880 0.07843 0.60212 D12 2.67830 0.00002 0.00000 0.09052 0.09070 2.76901 D13 -1.58837 0.00005 0.00000 0.09176 0.09186 -1.49651 D14 -3.00107 0.00005 0.00000 0.07242 0.07231 -2.92876 D15 -0.84645 0.00002 0.00000 0.08414 0.08458 -0.76187 D16 1.17006 0.00004 0.00000 0.08538 0.08574 1.25580 D17 -1.22796 0.00013 0.00000 0.07002 0.06953 -1.15843 D18 0.92666 0.00010 0.00000 0.08174 0.08180 1.00846 D19 2.94316 0.00013 0.00000 0.08298 0.08296 3.02613 D20 -1.03134 0.00005 0.00000 0.04850 0.04874 -0.98260 D21 0.91928 -0.00003 0.00000 0.03990 0.04020 0.95948 D22 3.02246 -0.00004 0.00000 0.05087 0.05184 3.07430 D23 1.08263 0.00010 0.00000 0.04157 0.04145 1.12408 D24 3.03325 0.00002 0.00000 0.03296 0.03291 3.06615 D25 -1.14676 0.00001 0.00000 0.04393 0.04455 -1.10221 D26 3.12782 0.00013 0.00000 0.05370 0.05349 -3.10188 D27 -1.20475 0.00005 0.00000 0.04509 0.04494 -1.15980 D28 0.89843 0.00004 0.00000 0.05606 0.05659 0.95502 D29 0.05002 0.00004 0.00000 -0.10192 -0.10217 -0.05215 D30 2.21381 -0.00005 0.00000 -0.10833 -0.10870 2.10512 D31 -2.03802 0.00001 0.00000 -0.10424 -0.10439 -2.14242 D32 -2.10665 0.00001 0.00000 -0.11192 -0.11126 -2.21791 D33 0.05714 -0.00008 0.00000 -0.11834 -0.11778 -0.06064 D34 2.08849 -0.00002 0.00000 -0.11425 -0.11348 1.97501 D35 2.14713 -0.00006 0.00000 -0.11644 -0.11644 2.03069 D36 -1.97226 -0.00015 0.00000 -0.12286 -0.12297 -2.09523 D37 0.05908 -0.00009 0.00000 -0.11877 -0.11867 -0.05958 D38 -0.54674 -0.00012 0.00000 -0.08825 -0.08628 -0.63302 D39 1.64678 -0.00014 0.00000 -0.08182 -0.08102 1.56576 D40 -2.57686 -0.00006 0.00000 -0.08269 -0.08137 -2.65823 D41 -0.59952 -0.00001 0.00000 0.07399 0.07451 -0.52501 D42 2.93375 -0.00002 0.00000 0.06454 0.06476 2.99851 D43 -2.76034 0.00002 0.00000 0.07392 0.07393 -2.68641 D44 0.77293 0.00001 0.00000 0.06448 0.06419 0.83711 D45 1.50689 -0.00004 0.00000 0.07087 0.07098 1.57787 D46 -1.24303 -0.00005 0.00000 0.06143 0.06124 -1.18179 D47 -1.57041 0.00001 0.00000 -0.06556 -0.06527 -1.63568 D48 0.62594 -0.00009 0.00000 -0.06497 -0.06576 0.56018 D49 2.65159 -0.00001 0.00000 -0.06273 -0.06294 2.58865 D50 0.59348 0.00001 0.00000 -0.00781 -0.00828 0.58520 D51 -2.71728 0.00002 0.00000 -0.00575 -0.00618 -2.72346 D52 -2.95470 0.00005 0.00000 0.00333 0.00314 -2.95156 D53 0.01773 0.00005 0.00000 0.00538 0.00524 0.02297 D54 -0.41325 0.00009 0.00000 0.12086 0.12016 -0.29308 D55 0.29931 -0.00008 0.00000 0.08967 0.08983 0.38914 D56 -0.00788 -0.00005 0.00000 -0.00094 -0.00087 -0.00875 D57 -2.69555 0.00003 0.00000 0.01891 0.01923 -2.67632 D58 3.12447 -0.00004 0.00000 -0.00274 -0.00282 3.12164 D59 0.43680 0.00004 0.00000 0.01711 0.01728 0.45408 D60 0.00679 0.00006 0.00000 0.00348 0.00346 0.01025 D61 -3.12749 0.00005 0.00000 0.00490 0.00501 -3.12248 D62 1.88178 0.00006 0.00000 -0.02808 -0.02747 1.85430 D63 0.00568 0.00001 0.00000 -0.00186 -0.00196 0.00372 D64 -2.63387 0.00002 0.00000 -0.02307 -0.02353 -2.65739 D65 -1.74659 0.00001 0.00000 -0.04878 -0.04795 -1.79455 D66 2.66049 -0.00003 0.00000 -0.02255 -0.02244 2.63806 D67 0.02095 -0.00003 0.00000 -0.04377 -0.04401 -0.02306 D68 -2.39652 0.00008 0.00000 -0.07663 -0.07692 -2.47344 D69 1.29169 0.00007 0.00000 -0.05523 -0.05575 1.23594 D70 -1.95635 0.00002 0.00000 0.00434 0.00416 -1.95219 D71 1.19484 0.00002 0.00000 0.00032 0.00006 1.19491 D72 -0.00172 0.00003 0.00000 0.00408 0.00418 0.00246 D73 -3.13371 0.00003 0.00000 0.00006 0.00009 -3.13362 D74 2.67434 0.00006 0.00000 0.01825 0.01854 2.69289 D75 -0.45765 0.00006 0.00000 0.01423 0.01445 -0.44320 D76 0.70804 -0.00021 0.00000 -0.06046 -0.06157 0.64647 D77 -1.22027 -0.00020 0.00000 -0.07130 -0.07172 -1.29200 D78 2.48296 -0.00017 0.00000 -0.09065 -0.09140 2.39156 D79 -0.00324 -0.00006 0.00000 -0.00466 -0.00472 -0.00796 D80 3.13076 -0.00006 0.00000 -0.00148 -0.00148 3.12928 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.212770 0.001800 NO RMS Displacement 0.047419 0.001200 NO Predicted change in Energy=-1.619299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595018 2.407961 0.682842 2 6 0 0.643904 3.045953 0.658819 3 6 0 1.725704 2.582852 1.565234 4 6 0 1.716033 1.077134 1.801951 5 6 0 0.586034 0.377671 1.137255 6 6 0 -0.624561 1.037582 0.936972 7 1 0 2.725788 2.908289 1.171692 8 1 0 0.720185 4.079947 0.285293 9 1 0 -1.503490 2.933607 0.351290 10 1 0 2.689233 0.626532 1.469686 11 1 0 1.631334 0.883753 2.908528 12 1 0 0.611823 -0.724116 1.160530 13 1 0 -1.561905 0.471602 0.822713 14 1 0 1.582486 3.107333 2.551904 15 6 0 0.238682 0.114552 -1.677586 16 6 0 1.361438 0.656649 -0.860513 17 6 0 1.415897 2.041304 -1.097643 18 6 0 0.324374 2.359584 -2.057260 19 8 0 -0.368255 1.174768 -2.379682 20 1 0 2.211466 0.017793 -0.595108 21 1 0 2.304425 2.668821 -1.030172 22 8 0 -0.072604 3.378867 -2.599183 23 8 0 -0.232213 -0.996100 -1.862986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393750 0.000000 3 C 2.488967 1.485376 0.000000 4 C 2.892138 2.516437 1.524243 0.000000 5 C 2.392374 2.711453 2.518897 1.485923 0.000000 6 C 1.394056 2.391637 2.882069 2.495623 1.393247 7 H 3.393679 2.148541 1.122921 2.184024 3.314176 8 H 2.164104 1.102037 2.211473 3.508397 3.801406 9 H 1.100705 2.172210 3.467619 3.989516 3.393621 10 H 3.818235 3.270240 2.182821 1.122747 2.143803 11 H 3.497647 3.272815 2.168014 1.126536 2.118060 12 H 3.390363 3.803441 3.512913 2.207987 1.102334 13 H 2.168852 3.394073 3.977070 3.474256 2.172878 14 H 2.953649 2.113876 1.126548 2.168403 3.231904 15 C 3.395055 3.770425 4.338159 3.900809 2.848371 16 C 3.045777 2.920959 3.118846 2.718688 2.161055 17 C 2.710783 2.165745 2.734990 3.070400 2.907081 18 C 2.890637 2.819626 3.890506 4.298245 3.768471 19 O 3.309266 3.709217 4.682919 4.673313 3.730266 20 H 3.901591 3.633089 3.388595 2.667124 2.402629 21 H 3.377756 2.398385 2.660534 3.301605 3.591654 22 O 3.462262 3.352431 4.605422 5.278937 4.837556 23 O 4.266204 4.844097 5.328699 4.639583 3.399739 6 7 8 9 10 6 C 0.000000 7 H 3.844408 0.000000 8 H 3.389545 2.486147 0.000000 9 H 2.170357 4.308189 2.502635 0.000000 10 H 3.381417 2.301424 4.148013 4.914502 0.000000 11 H 2.999960 2.883258 4.234055 4.535250 1.804323 12 H 2.163840 4.202778 4.884343 4.302134 2.497091 13 H 1.100909 4.944041 4.303128 2.507413 4.302877 14 H 3.429713 1.803258 2.612865 3.794223 2.924117 15 C 2.903978 4.702026 4.450741 3.885689 4.021523 16 C 2.705597 3.325837 3.666476 3.854973 2.682121 17 C 3.051326 2.759956 2.559803 3.379117 3.195957 18 C 3.407873 4.061281 2.933236 3.077614 4.586434 19 O 3.329371 5.019010 4.089849 3.441001 4.946355 20 H 3.380871 3.426526 4.415895 4.816486 2.205040 21 H 3.887101 2.254572 2.496305 4.059405 3.250893 22 O 4.276759 4.719315 3.072495 3.309227 5.635493 23 O 3.482753 5.762230 5.593605 4.686338 4.719585 11 12 13 14 15 11 H 0.000000 12 H 2.584597 0.000000 13 H 3.836309 2.503788 0.000000 14 H 2.252527 4.190240 4.452457 0.000000 15 C 4.854235 2.982868 3.101789 5.352675 0.000000 16 C 3.785511 2.559892 3.378376 4.207054 1.490657 17 C 4.175614 3.659704 3.875440 3.805701 2.331211 18 C 5.342778 4.466095 3.926419 4.835945 2.278522 19 O 5.661115 4.135144 3.489209 5.644532 1.409031 20 H 3.655394 2.488282 4.056413 4.454724 2.252331 21 H 4.376400 4.379052 4.817620 3.680320 3.348242 22 O 6.282028 5.606991 4.730706 5.417263 3.406169 23 O 5.456556 3.150876 3.336946 6.294645 1.220518 16 17 18 19 20 16 C 0.000000 17 C 1.405869 0.000000 18 C 2.325445 1.487814 0.000000 19 O 2.359695 2.361718 1.409780 0.000000 20 H 1.095958 2.231607 3.344098 3.343390 0.000000 21 H 2.228642 1.089868 2.251919 3.346131 2.688098 22 O 3.534108 2.501865 1.220741 2.234646 4.531016 23 O 2.505245 3.539469 3.407073 2.235654 2.933779 21 22 23 21 H 0.000000 22 O 2.935341 0.000000 23 O 4.534287 4.439346 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849300 0.677890 1.439202 2 6 0 1.308489 1.344088 0.304361 3 6 0 2.412607 0.755296 -0.496007 4 6 0 2.385249 -0.768086 -0.539302 5 6 0 1.302919 -1.367281 0.283798 6 6 0 0.854390 -0.716133 1.430953 7 1 0 2.401160 1.174274 -1.537774 8 1 0 1.150523 2.430264 0.205592 9 1 0 0.347615 1.229185 2.249102 10 1 0 2.296052 -1.123894 -1.600436 11 1 0 3.366128 -1.160445 -0.148134 12 1 0 1.152216 -2.453993 0.176622 13 1 0 0.369072 -1.278130 2.243743 14 1 0 3.380689 1.088731 -0.026170 15 6 0 -1.487185 -1.127259 -0.236709 16 6 0 -0.289846 -0.710504 -1.020771 17 6 0 -0.269059 0.695181 -1.030073 18 6 0 -1.449770 1.150928 -0.247894 19 8 0 -2.157215 0.024953 0.220275 20 1 0 0.113438 -1.362788 -1.803722 21 1 0 0.167566 1.324765 -1.805182 22 8 0 -1.912270 2.239833 0.053085 23 8 0 -1.986393 -2.198873 0.066767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587620 0.8577011 0.6509069 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 468.6692076493 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.005960 -0.000691 0.006313 Ang= -1.00 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) = -0.513566727971E-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 -0.000015382 0.003339752 -0.000897028 2 6 -0.003256254 0.001142574 -0.002203832 3 6 0.002842530 -0.001096069 0.001772223 4 6 0.002602258 0.001656404 0.001689452 5 6 -0.002771645 -0.002024604 -0.001745433 6 6 -0.000988115 -0.003128629 0.000519852 7 1 -0.000198847 -0.000688131 0.000316588 8 1 0.000307488 0.000328071 0.000020955 9 1 -0.000103186 -0.000016368 0.000108904 10 1 0.000405240 0.000586335 0.000669958 11 1 0.000409172 -0.000166591 -0.000179864 12 1 0.000106691 -0.000228031 0.000026586 13 1 0.000188102 -0.000163004 -0.000151886 14 1 0.000503415 0.000203626 0.000066034 15 6 0.000236256 0.000564158 0.000532507 16 6 0.001922107 -0.004482281 0.000497303 17 6 -0.001789885 0.000605475 -0.000052021 18 6 -0.001153660 0.001101899 -0.001056487 19 8 0.000717708 0.000094935 0.000486940 20 1 -0.001716998 0.000659074 -0.000181351 21 1 0.001514861 0.001471982 -0.000212578 22 8 0.000085711 -0.000074195 -0.000141883 23 8 0.000152435 0.000313619 0.000115061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482281 RMS 0.001333111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004157839 RMS 0.000670238 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 36 39 40 43 44 46 47 48 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 --- -0.08179 0.00087 0.00293 0.00877 0.01001 Eigenvalues --- 0.01109 0.01193 0.01333 0.01619 0.01638 Eigenvalues --- 0.01860 0.02401 0.02591 0.02789 0.03028 Eigenvalues --- 0.03089 0.03405 0.03425 0.03982 0.04344 Eigenvalues --- 0.04763 0.05171 0.05534 0.05721 0.06109 Eigenvalues --- 0.06203 0.07041 0.08791 0.09196 0.09667 Eigenvalues --- 0.10767 0.11129 0.11899 0.12404 0.15403 Eigenvalues --- 0.16432 0.17101 0.18575 0.22726 0.24174 Eigenvalues --- 0.26489 0.27731 0.28673 0.31023 0.31702 Eigenvalues --- 0.32179 0.33061 0.34666 0.35461 0.36395 Eigenvalues --- 0.37110 0.37588 0.38456 0.45511 0.48733 Eigenvalues --- 0.54377 0.58367 0.65306 0.67314 0.73801 Eigenvalues --- 0.89032 1.17761 1.18865 Eigenvectors required to have negative eigenvalues: R6 R17 D43 D65 D1 1 -0.46096 -0.21367 -0.19524 -0.19476 -0.18210 D66 D50 D45 D11 D51 1 -0.18108 0.17913 -0.17608 0.17206 0.16847 RFO step: Lambda0=4.317150827D-06 Lambda=-3.04780433D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01448675 RMS(Int)= 0.00020369 Iteration 2 RMS(Cart)= 0.00021733 RMS(Int)= 0.00007767 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 0.00051 0.00000 -0.00179 -0.00180 2.63201 R2 2.63438 0.00362 0.00000 0.00739 0.00743 2.64182 R3 2.08003 0.00004 0.00000 -0.00017 -0.00017 2.07986 R4 2.80695 0.00369 0.00000 0.01165 0.01158 2.81853 R5 2.08255 0.00032 0.00000 0.00061 0.00061 2.08316 R6 4.09267 -0.00016 0.00000 -0.00265 -0.00261 4.09005 R7 2.88040 0.00018 0.00000 -0.00261 -0.00258 2.87783 R8 2.12201 -0.00035 0.00000 -0.00127 -0.00121 2.12080 R9 2.12887 0.00009 0.00000 -0.00068 -0.00068 2.12818 R10 2.80799 0.00416 0.00000 0.01045 0.01045 2.81844 R11 2.12168 -0.00030 0.00000 0.00015 0.00016 2.12185 R12 2.12884 -0.00018 0.00000 -0.00084 -0.00084 2.12801 R13 2.63285 0.00056 0.00000 -0.00039 -0.00034 2.63251 R14 2.08311 0.00023 0.00000 0.00020 0.00020 2.08331 R15 2.08042 -0.00006 0.00000 -0.00060 -0.00060 2.07981 R16 4.26052 0.00030 0.00000 -0.04204 -0.04196 4.21856 R17 4.16692 0.00026 0.00000 0.04526 0.04519 4.21211 R18 2.81693 -0.00100 0.00000 -0.00286 -0.00287 2.81407 R19 2.66268 0.00027 0.00000 -0.00026 -0.00025 2.66243 R20 2.30644 -0.00036 0.00000 0.00004 0.00004 2.30649 R21 2.65671 0.00250 0.00000 0.00628 0.00619 2.66289 R22 2.07106 -0.00157 0.00000 -0.00619 -0.00627 2.06479 R23 2.81156 0.00082 0.00000 0.00213 0.00213 2.81369 R24 2.05955 0.00191 0.00000 0.00689 0.00682 2.06637 R25 2.66410 -0.00034 0.00000 -0.00164 -0.00163 2.66247 R26 2.30687 -0.00003 0.00000 -0.00034 -0.00034 2.30653 A1 2.06231 0.00002 0.00000 0.00088 0.00080 2.06311 A2 2.10584 0.00008 0.00000 0.00148 0.00153 2.10736 A3 2.10234 -0.00010 0.00000 -0.00225 -0.00221 2.10013 A4 2.08767 0.00019 0.00000 0.00455 0.00450 2.09217 A5 2.09077 -0.00001 0.00000 0.00433 0.00437 2.09514 A6 1.68957 0.00023 0.00000 -0.00016 -0.00008 1.68949 A7 2.03638 -0.00011 0.00000 -0.00681 -0.00680 2.02958 A8 1.66159 -0.00057 0.00000 -0.00730 -0.00743 1.65416 A9 1.70689 0.00014 0.00000 0.00200 0.00201 1.70890 A10 1.98028 0.00004 0.00000 0.00136 0.00117 1.98144 A11 1.92241 -0.00004 0.00000 -0.00042 -0.00058 1.92183 A12 1.87205 0.00019 0.00000 0.00249 0.00263 1.87468 A13 1.92449 0.00003 0.00000 -0.00485 -0.00457 1.91993 A14 1.89978 -0.00009 0.00000 0.00374 0.00367 1.90345 A15 1.86006 -0.00015 0.00000 -0.00224 -0.00227 1.85779 A16 1.98271 0.00007 0.00000 0.00001 -0.00020 1.98251 A17 1.92304 -0.00002 0.00000 -0.00470 -0.00452 1.91851 A18 1.89927 0.00002 0.00000 0.00484 0.00483 1.90411 A19 1.91545 0.00000 0.00000 0.00529 0.00532 1.92077 A20 1.87698 0.00016 0.00000 0.00036 0.00045 1.87743 A21 1.86186 -0.00024 0.00000 -0.00608 -0.00616 1.85570 A22 2.09684 0.00009 0.00000 -0.00239 -0.00244 2.09441 A23 2.03002 -0.00010 0.00000 -0.00219 -0.00214 2.02788 A24 2.09068 0.00006 0.00000 0.00323 0.00323 2.09391 A25 2.06394 -0.00024 0.00000 -0.00046 -0.00047 2.06347 A26 2.09959 0.00033 0.00000 0.00041 0.00043 2.10002 A27 2.10740 -0.00010 0.00000 -0.00022 -0.00022 2.10718 A28 1.71635 0.00045 0.00000 0.02272 0.02259 1.73894 A29 1.77226 -0.00037 0.00000 -0.02225 -0.02219 1.75007 A30 1.90067 0.00044 0.00000 0.00267 0.00264 1.90332 A31 2.35292 -0.00028 0.00000 -0.00122 -0.00120 2.35171 A32 2.02955 -0.00016 0.00000 -0.00145 -0.00144 2.02811 A33 1.87015 -0.00085 0.00000 -0.00398 -0.00394 1.86620 A34 2.10010 0.00051 0.00000 0.00271 0.00275 2.10285 A35 2.19559 0.00038 0.00000 0.00632 0.00618 2.20176 A36 1.88208 -0.00004 0.00000 -0.00296 -0.00292 1.87915 A37 1.73387 -0.00036 0.00000 0.00565 0.00568 1.73954 A38 1.54410 0.00032 0.00000 0.00392 0.00387 1.54797 A39 1.86614 0.00047 0.00000 0.00237 0.00235 1.86849 A40 2.19966 -0.00046 0.00000 -0.00061 -0.00070 2.19896 A41 2.11165 -0.00001 0.00000 -0.00522 -0.00514 2.10651 A42 1.90516 -0.00100 0.00000 -0.00310 -0.00310 1.90205 A43 2.35114 0.00055 0.00000 0.00145 0.00146 2.35260 A44 2.02688 0.00045 0.00000 0.00163 0.00163 2.02851 A45 1.88261 0.00094 0.00000 0.00206 0.00205 1.88466 A46 1.80687 0.00047 0.00000 0.01072 0.01058 1.81745 A47 1.84833 -0.00040 0.00000 -0.01331 -0.01355 1.83478 D1 -0.59320 0.00018 0.00000 0.00509 0.00518 -0.58802 D2 2.94987 0.00000 0.00000 0.00081 0.00085 2.95072 D3 1.15133 -0.00030 0.00000 -0.00256 -0.00259 1.14874 D4 2.71822 0.00017 0.00000 0.00457 0.00462 2.72285 D5 -0.02189 -0.00001 0.00000 0.00030 0.00030 -0.02159 D6 -1.82042 -0.00032 0.00000 -0.00307 -0.00315 -1.82357 D7 -0.01306 -0.00005 0.00000 0.00891 0.00887 -0.00419 D8 -2.98837 0.00004 0.00000 0.01070 0.01063 -2.97773 D9 2.95905 -0.00002 0.00000 0.00980 0.00980 2.96885 D10 -0.01625 0.00007 0.00000 0.01159 0.01156 -0.00469 D11 0.60212 -0.00015 0.00000 -0.02944 -0.02951 0.57261 D12 2.76901 -0.00011 0.00000 -0.03516 -0.03510 2.73390 D13 -1.49651 -0.00021 0.00000 -0.03665 -0.03663 -1.53314 D14 -2.92876 0.00004 0.00000 -0.02289 -0.02294 -2.95171 D15 -0.76187 0.00008 0.00000 -0.02861 -0.02854 -0.79041 D16 1.25580 -0.00001 0.00000 -0.03010 -0.03007 1.22573 D17 -1.15843 -0.00012 0.00000 -0.02582 -0.02586 -1.18429 D18 1.00846 -0.00008 0.00000 -0.03153 -0.03145 0.97701 D19 3.02613 -0.00018 0.00000 -0.03303 -0.03298 2.99314 D20 -0.98260 -0.00034 0.00000 -0.01032 -0.01029 -0.99288 D21 0.95948 0.00001 0.00000 -0.00631 -0.00628 0.95320 D22 3.07430 0.00003 0.00000 -0.01054 -0.01040 3.06390 D23 1.12408 -0.00022 0.00000 -0.00711 -0.00712 1.11695 D24 3.06615 0.00013 0.00000 -0.00310 -0.00312 3.06304 D25 -1.10221 0.00015 0.00000 -0.00733 -0.00723 -1.10944 D26 -3.10188 -0.00042 0.00000 -0.01521 -0.01524 -3.11712 D27 -1.15980 -0.00007 0.00000 -0.01121 -0.01123 -1.17103 D28 0.95502 -0.00005 0.00000 -0.01543 -0.01535 0.93967 D29 -0.05215 0.00006 0.00000 0.03734 0.03730 -0.01485 D30 2.10512 0.00010 0.00000 0.04068 0.04066 2.14578 D31 -2.14242 -0.00019 0.00000 0.03350 0.03347 -2.10894 D32 -2.21791 0.00006 0.00000 0.04065 0.04072 -2.17718 D33 -0.06064 0.00009 0.00000 0.04399 0.04408 -0.01656 D34 1.97501 -0.00020 0.00000 0.03681 0.03690 2.01191 D35 2.03069 0.00028 0.00000 0.04392 0.04392 2.07460 D36 -2.09523 0.00031 0.00000 0.04726 0.04728 -2.04795 D37 -0.05958 0.00002 0.00000 0.04008 0.04009 -0.01949 D38 -0.63302 0.00028 0.00000 0.02706 0.02739 -0.60563 D39 1.56576 0.00033 0.00000 0.02500 0.02519 1.59095 D40 -2.65823 0.00016 0.00000 0.02558 0.02583 -2.63240 D41 -0.52501 0.00004 0.00000 -0.02572 -0.02566 -0.55067 D42 2.99851 -0.00010 0.00000 -0.02269 -0.02266 2.97585 D43 -2.68641 0.00002 0.00000 -0.02362 -0.02366 -2.71007 D44 0.83711 -0.00012 0.00000 -0.02059 -0.02066 0.81645 D45 1.57787 0.00022 0.00000 -0.01938 -0.01939 1.55849 D46 -1.18179 0.00008 0.00000 -0.01635 -0.01639 -1.19818 D47 -1.63568 -0.00026 0.00000 0.01550 0.01551 -1.62017 D48 0.56018 -0.00019 0.00000 0.01594 0.01583 0.57602 D49 2.58865 -0.00013 0.00000 0.01574 0.01568 2.60433 D50 0.58520 -0.00014 0.00000 0.00123 0.00115 0.58634 D51 -2.72346 -0.00019 0.00000 -0.00050 -0.00056 -2.72402 D52 -2.95156 -0.00003 0.00000 -0.00313 -0.00319 -2.95475 D53 0.02297 -0.00008 0.00000 -0.00487 -0.00490 0.01807 D54 -0.29308 0.00004 0.00000 -0.03459 -0.03467 -0.32775 D55 0.38914 0.00032 0.00000 -0.01779 -0.01772 0.37142 D56 -0.00875 0.00018 0.00000 0.00454 0.00455 -0.00421 D57 -2.67632 0.00003 0.00000 -0.00650 -0.00643 -2.68274 D58 3.12164 0.00009 0.00000 0.00412 0.00410 3.12574 D59 0.45408 -0.00006 0.00000 -0.00692 -0.00688 0.44720 D60 0.01025 -0.00010 0.00000 -0.00129 -0.00129 0.00897 D61 -3.12248 -0.00003 0.00000 -0.00095 -0.00093 -3.12341 D62 1.85430 -0.00039 0.00000 0.00046 0.00048 1.85478 D63 0.00372 -0.00017 0.00000 -0.00570 -0.00572 -0.00200 D64 -2.65739 -0.00021 0.00000 0.00296 0.00291 -2.65448 D65 -1.79455 -0.00021 0.00000 0.01077 0.01080 -1.78374 D66 2.63806 0.00001 0.00000 0.00461 0.00461 2.64267 D67 -0.02306 -0.00003 0.00000 0.01328 0.01324 -0.00982 D68 -2.47344 -0.00047 0.00000 0.01987 0.01982 -2.45362 D69 1.23594 -0.00032 0.00000 0.00983 0.00974 1.24567 D70 -1.95219 0.00015 0.00000 0.00537 0.00533 -1.94686 D71 1.19491 0.00016 0.00000 0.00800 0.00796 1.20287 D72 0.00246 0.00011 0.00000 0.00509 0.00512 0.00758 D73 -3.13362 0.00012 0.00000 0.00773 0.00775 -3.12588 D74 2.69289 -0.00002 0.00000 -0.00166 -0.00164 2.69125 D75 -0.44320 0.00000 0.00000 0.00098 0.00099 -0.44221 D76 0.64647 0.00060 0.00000 0.01900 0.01892 0.66539 D77 -1.29200 0.00051 0.00000 0.01987 0.01981 -1.27219 D78 2.39156 0.00038 0.00000 0.02756 0.02746 2.41901 D79 -0.00796 0.00000 0.00000 -0.00223 -0.00225 -0.01021 D80 3.12928 -0.00001 0.00000 -0.00431 -0.00433 3.12495 Item Value Threshold Converged? Maximum Force 0.004158 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.075409 0.001800 NO RMS Displacement 0.014472 0.001200 NO Predicted change in Energy=-1.564630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597623 2.408069 0.683933 2 6 0 0.640112 3.046367 0.662002 3 6 0 1.734701 2.575648 1.559155 4 6 0 1.709022 1.074376 1.813485 5 6 0 0.583040 0.372760 1.132065 6 6 0 -0.627195 1.031966 0.928559 7 1 0 2.732025 2.877399 1.142260 8 1 0 0.719755 4.083656 0.297472 9 1 0 -1.507957 2.934485 0.359082 10 1 0 2.688307 0.617774 1.508085 11 1 0 1.604962 0.889789 2.919462 12 1 0 0.613631 -0.729090 1.151101 13 1 0 -1.562133 0.465148 0.802437 14 1 0 1.622391 3.116845 2.540372 15 6 0 0.244955 0.117768 -1.671193 16 6 0 1.367719 0.663697 -0.859469 17 6 0 1.410280 2.051646 -1.099202 18 6 0 0.316509 2.362563 -2.060418 19 8 0 -0.368810 1.172512 -2.375321 20 1 0 2.215805 0.029921 -0.589388 21 1 0 2.298085 2.687178 -1.039248 22 8 0 -0.084107 3.376873 -2.608551 23 8 0 -0.222712 -0.995012 -1.852107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392800 0.000000 3 C 2.496764 1.491504 0.000000 4 C 2.894000 2.521355 1.522879 0.000000 5 C 2.395260 2.715214 2.522190 1.491453 0.000000 6 C 1.397990 2.394772 2.891221 2.498560 1.393067 7 H 3.393654 2.152975 1.122279 2.178984 3.300221 8 H 2.166201 1.102358 2.212702 3.511796 3.806046 9 H 1.100613 2.172205 3.476171 3.990519 3.395910 10 H 3.831674 3.287709 2.178358 1.122833 2.152574 11 H 3.486280 3.267704 2.170113 1.126093 2.122836 12 H 3.395166 3.807098 3.513489 2.211589 1.102440 13 H 2.172388 3.395924 3.986973 3.477619 2.172316 14 H 2.979461 2.120875 1.126186 2.169689 3.254778 15 C 3.391466 3.765189 4.323849 3.898920 2.835063 16 C 3.047539 2.919144 3.104830 2.725770 2.160225 17 C 2.708927 2.164364 2.728862 3.086753 2.912307 18 C 2.892952 2.825575 3.893325 4.313426 3.771247 19 O 3.307263 3.708717 4.676927 4.676870 3.721206 20 H 3.897732 3.625981 3.365772 2.668616 2.397261 21 H 3.381181 2.402529 2.661116 3.329597 3.607286 22 O 3.470265 3.366043 4.617337 5.298227 4.843758 23 O 4.260636 4.837143 5.312042 4.631471 3.380136 6 7 8 9 10 6 C 0.000000 7 H 3.838704 0.000000 8 H 3.394902 2.493583 0.000000 9 H 2.172470 4.312084 2.507407 0.000000 10 H 3.391160 2.289464 4.165709 4.929097 0.000000 11 H 2.994400 2.894704 4.226016 4.519578 1.799892 12 H 2.165754 4.182635 4.889016 4.306996 2.499153 13 H 1.100591 4.937027 4.307622 2.509408 4.311320 14 H 3.464866 1.800927 2.603858 3.819732 2.906398 15 C 2.890522 4.660108 4.453016 3.889552 4.040766 16 C 2.704135 3.281574 3.668036 3.861458 2.711342 17 C 3.050060 2.730024 2.560584 3.379661 3.238408 18 C 3.405150 4.044369 2.946932 3.083788 4.626439 19 O 3.316947 4.989508 4.099213 3.446616 4.973384 20 H 3.375042 3.372421 4.411061 4.816896 2.228951 21 H 3.894773 2.232368 2.495616 4.062320 3.305090 22 O 4.278398 4.716848 3.096886 3.321131 5.678522 23 O 3.464729 5.717716 5.594801 4.688514 4.729271 11 12 13 14 15 11 H 0.000000 12 H 2.594341 0.000000 13 H 3.833094 2.506336 0.000000 14 H 2.259157 4.211756 4.493675 0.000000 15 C 4.849717 2.969585 3.083032 5.350615 0.000000 16 C 3.793114 2.559472 3.374224 4.200203 1.489139 17 C 4.187776 3.664834 3.868908 3.798175 2.329172 18 C 5.350549 4.467713 3.914770 4.841646 2.279413 19 O 5.657776 4.125159 3.467352 5.648836 1.408896 20 H 3.663950 2.484424 4.049620 4.435836 2.249949 21 H 4.402546 4.393849 4.819804 3.668086 3.349115 22 O 6.292652 5.610772 4.722028 5.430576 3.407153 23 O 5.446167 3.128809 3.312509 6.293301 1.220541 16 17 18 19 20 16 C 0.000000 17 C 1.409143 0.000000 18 C 2.330980 1.488940 0.000000 19 O 2.360558 2.359347 1.408917 0.000000 20 H 1.092642 2.235207 3.348504 3.342949 0.000000 21 H 2.234363 1.093478 2.252733 3.345390 2.696324 22 O 3.539550 2.503509 1.220561 2.234874 4.535273 23 O 2.503222 3.537747 3.406973 2.234560 2.931094 21 22 23 21 H 0.000000 22 O 2.934831 0.000000 23 O 4.535822 4.439009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842194 0.686239 1.441454 2 6 0 1.299309 1.354537 0.308178 3 6 0 2.403082 0.767909 -0.505540 4 6 0 2.400053 -0.754827 -0.526193 5 6 0 1.306538 -1.360587 0.287264 6 6 0 0.848376 -0.711703 1.431673 7 1 0 2.363267 1.166156 -1.554026 8 1 0 1.142968 2.441107 0.207599 9 1 0 0.340980 1.234119 2.253835 10 1 0 2.341212 -1.122989 -1.585320 11 1 0 3.378346 -1.130822 -0.114298 12 1 0 1.161964 -2.447765 0.175391 13 1 0 0.355856 -1.275199 2.238641 14 1 0 3.374830 1.127784 -0.064527 15 6 0 -1.469687 -1.136782 -0.241948 16 6 0 -0.279031 -0.706920 -1.026228 17 6 0 -0.274802 0.702217 -1.026409 18 6 0 -1.463419 1.142620 -0.245270 19 8 0 -2.154169 0.005470 0.218197 20 1 0 0.134976 -1.352842 -1.804205 21 1 0 0.151877 1.343428 -1.802609 22 8 0 -1.942549 2.224308 0.054987 23 8 0 -1.956026 -2.214677 0.060269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574451 0.8582739 0.6510849 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 468.6174041196 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000237 0.000741 -0.004243 Ang= -0.49 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) = -0.514942135927E-01 A.U. after 14 cycles NFock= 13 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 0.000032804 -0.000769476 0.000182074 2 6 0.000824679 -0.000338186 0.000233451 3 6 -0.000771096 0.000181922 -0.000304837 4 6 -0.000095557 -0.000326285 -0.000264960 5 6 0.000445800 0.000352038 0.000352850 6 6 0.000120812 0.000777169 0.000003347 7 1 -0.000014233 -0.000068451 -0.000056360 8 1 -0.000058011 -0.000015139 0.000124029 9 1 -0.000009294 -0.000036241 0.000022780 10 1 -0.000198445 0.000049388 -0.000032231 11 1 -0.000223877 0.000027968 -0.000082279 12 1 -0.000026554 0.000054306 0.000009366 13 1 0.000010211 0.000004812 -0.000066811 14 1 0.000013585 0.000027822 -0.000047841 15 6 -0.000064950 -0.000197502 -0.000178374 16 6 -0.000218798 0.001000514 -0.000251376 17 6 0.000509702 -0.000262324 0.000269480 18 6 0.000151174 -0.000138455 0.000285396 19 8 -0.000096423 -0.000057198 -0.000090270 20 1 0.000179918 -0.000108133 0.000078101 21 1 -0.000472921 -0.000102877 -0.000152415 22 8 0.000034231 0.000030196 -0.000049176 23 8 -0.000072757 -0.000085869 0.000016056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000514 RMS 0.000286056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836449 RMS 0.000143977 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 36 38 39 40 41 43 44 45 46 47 48 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 --- -0.08237 -0.00031 0.00354 0.00877 0.00989 Eigenvalues --- 0.01135 0.01182 0.01343 0.01615 0.01652 Eigenvalues --- 0.01858 0.02401 0.02590 0.02814 0.03031 Eigenvalues --- 0.03109 0.03402 0.03430 0.03982 0.04335 Eigenvalues --- 0.04773 0.05170 0.05535 0.05729 0.06116 Eigenvalues --- 0.06208 0.07040 0.08799 0.09187 0.09657 Eigenvalues --- 0.10775 0.11125 0.11905 0.12416 0.15419 Eigenvalues --- 0.16437 0.17099 0.18584 0.22738 0.24175 Eigenvalues --- 0.26474 0.27789 0.28876 0.31042 0.31874 Eigenvalues --- 0.32342 0.33040 0.34646 0.35452 0.36398 Eigenvalues --- 0.37110 0.37624 0.38468 0.45585 0.48735 Eigenvalues --- 0.54298 0.58325 0.65342 0.67146 0.73801 Eigenvalues --- 0.88846 1.17761 1.18866 Eigenvectors required to have negative eigenvalues: R6 R17 D65 D43 D1 1 -0.46350 -0.21842 -0.19411 -0.19356 -0.18234 D66 D50 D45 D11 D51 1 -0.18046 0.17848 -0.17349 0.17308 0.16867 RFO step: Lambda0=2.545970964D-07 Lambda=-3.76564740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05819445 RMS(Int)= 0.00301346 Iteration 2 RMS(Cart)= 0.00345261 RMS(Int)= 0.00093193 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00093190 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 -0.00004 0.00000 0.00245 0.00272 2.63473 R2 2.64182 -0.00084 0.00000 -0.01115 -0.01066 2.63116 R3 2.07986 -0.00002 0.00000 0.00042 0.00042 2.08028 R4 2.81853 -0.00082 0.00000 -0.01317 -0.01348 2.80505 R5 2.08316 -0.00006 0.00000 0.00041 0.00041 2.08356 R6 4.09005 -0.00001 0.00000 -0.00648 -0.00616 4.08390 R7 2.87783 -0.00014 0.00000 0.00050 0.00105 2.87888 R8 2.12080 -0.00002 0.00000 0.00392 0.00447 2.12527 R9 2.12818 -0.00003 0.00000 -0.00211 -0.00211 2.12608 R10 2.81844 -0.00075 0.00000 -0.01167 -0.01174 2.80669 R11 2.12185 -0.00014 0.00000 -0.00503 -0.00470 2.11715 R12 2.12801 -0.00006 0.00000 0.00026 0.00026 2.12826 R13 2.63251 -0.00013 0.00000 0.00162 0.00182 2.63434 R14 2.08331 -0.00005 0.00000 -0.00047 -0.00047 2.08284 R15 2.07981 0.00000 0.00000 0.00039 0.00039 2.08020 R16 4.21856 -0.00002 0.00000 -0.13193 -0.13153 4.08704 R17 4.21211 0.00000 0.00000 0.14013 0.13974 4.35184 R18 2.81407 0.00026 0.00000 0.00483 0.00471 2.81878 R19 2.66243 -0.00006 0.00000 -0.00089 -0.00072 2.66171 R20 2.30649 0.00010 0.00000 0.00034 0.00034 2.30683 R21 2.66289 -0.00058 0.00000 -0.00731 -0.00862 2.65428 R22 2.06479 0.00020 0.00000 0.00457 0.00387 2.06866 R23 2.81369 -0.00013 0.00000 0.00092 0.00090 2.81458 R24 2.06637 -0.00045 0.00000 -0.00751 -0.00846 2.05791 R25 2.66247 0.00012 0.00000 0.00209 0.00231 2.66478 R26 2.30653 0.00004 0.00000 0.00012 0.00012 2.30665 A1 2.06311 0.00002 0.00000 0.00317 0.00271 2.06581 A2 2.10736 0.00002 0.00000 -0.00168 -0.00140 2.10596 A3 2.10013 -0.00004 0.00000 -0.00159 -0.00133 2.09880 A4 2.09217 -0.00007 0.00000 0.00847 0.00813 2.10030 A5 2.09514 0.00002 0.00000 -0.00831 -0.00823 2.08690 A6 1.68949 -0.00002 0.00000 -0.00220 -0.00084 1.68865 A7 2.02958 0.00001 0.00000 -0.00180 -0.00145 2.02813 A8 1.65416 0.00013 0.00000 -0.01119 -0.01329 1.64088 A9 1.70890 -0.00002 0.00000 0.01795 0.01847 1.72738 A10 1.98144 0.00003 0.00000 0.00386 0.00142 1.98286 A11 1.92183 -0.00001 0.00000 -0.01032 -0.01181 1.91002 A12 1.87468 -0.00003 0.00000 0.01287 0.01437 1.88905 A13 1.91993 -0.00003 0.00000 -0.00988 -0.00681 1.91312 A14 1.90345 0.00002 0.00000 0.00602 0.00570 1.90915 A15 1.85779 0.00002 0.00000 -0.00214 -0.00261 1.85518 A16 1.98251 -0.00003 0.00000 -0.00197 -0.00432 1.97819 A17 1.91851 -0.00002 0.00000 -0.00245 0.00001 1.91852 A18 1.90411 0.00002 0.00000 -0.00076 -0.00108 1.90302 A19 1.92077 0.00004 0.00000 0.00744 0.00703 1.92780 A20 1.87743 -0.00009 0.00000 -0.01645 -0.01531 1.86211 A21 1.85570 0.00008 0.00000 0.01503 0.01443 1.87014 A22 2.09441 -0.00003 0.00000 -0.01485 -0.01556 2.07884 A23 2.02788 0.00003 0.00000 0.00711 0.00743 2.03531 A24 2.09391 -0.00001 0.00000 -0.00068 -0.00043 2.09348 A25 2.06347 0.00004 0.00000 -0.00216 -0.00275 2.06072 A26 2.10002 -0.00004 0.00000 0.00193 0.00228 2.10231 A27 2.10718 -0.00001 0.00000 -0.00092 -0.00071 2.10647 A28 1.73894 -0.00005 0.00000 0.06747 0.06493 1.80387 A29 1.75007 0.00005 0.00000 -0.05805 -0.05909 1.69097 A30 1.90332 -0.00015 0.00000 -0.00350 -0.00387 1.89944 A31 2.35171 0.00008 0.00000 0.00083 0.00100 2.35271 A32 2.02811 0.00007 0.00000 0.00275 0.00292 2.03103 A33 1.86620 0.00022 0.00000 0.00634 0.00682 1.87303 A34 2.10285 -0.00014 0.00000 -0.00727 -0.00597 2.09688 A35 2.20176 -0.00006 0.00000 -0.00021 -0.00200 2.19976 A36 1.87915 -0.00003 0.00000 -0.01367 -0.01382 1.86533 A37 1.73954 0.00011 0.00000 0.02824 0.02915 1.76869 A38 1.54797 -0.00006 0.00000 -0.00754 -0.00803 1.53995 A39 1.86849 -0.00009 0.00000 -0.00512 -0.00506 1.86343 A40 2.19896 0.00015 0.00000 0.01509 0.01393 2.21288 A41 2.10651 -0.00007 0.00000 -0.01258 -0.01135 2.09516 A42 1.90205 0.00017 0.00000 0.00456 0.00433 1.90638 A43 2.35260 -0.00011 0.00000 -0.00245 -0.00234 2.35026 A44 2.02851 -0.00007 0.00000 -0.00216 -0.00205 2.02646 A45 1.88466 -0.00015 0.00000 -0.00215 -0.00220 1.88245 A46 1.81745 -0.00007 0.00000 0.02446 0.02129 1.83874 A47 1.83478 0.00001 0.00000 -0.04213 -0.04607 1.78871 D1 -0.58802 -0.00005 0.00000 0.00810 0.00925 -0.57877 D2 2.95072 0.00004 0.00000 0.01321 0.01401 2.96474 D3 1.14874 0.00007 0.00000 -0.00452 -0.00514 1.14360 D4 2.72285 -0.00006 0.00000 0.00888 0.00957 2.73242 D5 -0.02159 0.00004 0.00000 0.01399 0.01433 -0.00726 D6 -1.82357 0.00007 0.00000 -0.00374 -0.00482 -1.82839 D7 -0.00419 0.00002 0.00000 0.02795 0.02746 0.02327 D8 -2.97773 0.00004 0.00000 0.03572 0.03516 -2.94257 D9 2.96885 0.00003 0.00000 0.02715 0.02714 2.99599 D10 -0.00469 0.00005 0.00000 0.03493 0.03484 0.03014 D11 0.57261 0.00004 0.00000 -0.09205 -0.09243 0.48018 D12 2.73390 0.00002 0.00000 -0.11015 -0.10926 2.62464 D13 -1.53314 0.00002 0.00000 -0.11092 -0.11066 -1.64381 D14 -2.95171 -0.00004 0.00000 -0.09853 -0.09864 -3.05034 D15 -0.79041 -0.00007 0.00000 -0.11662 -0.11547 -0.90588 D16 1.22573 -0.00007 0.00000 -0.11740 -0.11687 1.10886 D17 -1.18429 0.00001 0.00000 -0.08439 -0.08493 -1.26922 D18 0.97701 -0.00002 0.00000 -0.10249 -0.10177 0.87524 D19 2.99314 -0.00002 0.00000 -0.10327 -0.10317 2.88998 D20 -0.99288 0.00009 0.00000 -0.04624 -0.04605 -1.03894 D21 0.95320 0.00003 0.00000 -0.04450 -0.04417 0.90903 D22 3.06390 -0.00005 0.00000 -0.05656 -0.05506 3.00884 D23 1.11695 0.00003 0.00000 -0.04008 -0.04036 1.07660 D24 3.06304 -0.00003 0.00000 -0.03834 -0.03847 3.02456 D25 -1.10944 -0.00010 0.00000 -0.05040 -0.04937 -1.15881 D26 -3.11712 0.00007 0.00000 -0.04118 -0.04157 3.12450 D27 -1.17103 0.00001 0.00000 -0.03944 -0.03969 -1.21072 D28 0.93967 -0.00006 0.00000 -0.05150 -0.05058 0.88909 D29 -0.01485 -0.00003 0.00000 0.12858 0.12831 0.11346 D30 2.14578 -0.00002 0.00000 0.13503 0.13439 2.28017 D31 -2.10894 0.00009 0.00000 0.15131 0.15118 -1.95776 D32 -2.17718 -0.00002 0.00000 0.14692 0.14789 -2.02930 D33 -0.01656 0.00000 0.00000 0.15336 0.15397 0.13741 D34 2.01191 0.00010 0.00000 0.16964 0.17076 2.18267 D35 2.07460 -0.00004 0.00000 0.15161 0.15161 2.22622 D36 -2.04795 -0.00002 0.00000 0.15805 0.15770 -1.89026 D37 -0.01949 0.00008 0.00000 0.17433 0.17449 0.15500 D38 -0.60563 -0.00001 0.00000 0.10046 0.10308 -0.50255 D39 1.59095 0.00000 0.00000 0.09098 0.09186 1.68282 D40 -2.63240 0.00002 0.00000 0.09171 0.09358 -2.53882 D41 -0.55067 0.00000 0.00000 -0.10092 -0.09983 -0.65050 D42 2.97585 0.00002 0.00000 -0.07784 -0.07721 2.89864 D43 -2.71007 0.00001 0.00000 -0.10198 -0.10208 -2.81215 D44 0.81645 0.00004 0.00000 -0.07891 -0.07947 0.73698 D45 1.55849 -0.00006 0.00000 -0.11459 -0.11431 1.44417 D46 -1.19818 -0.00003 0.00000 -0.09151 -0.09169 -1.28988 D47 -1.62017 0.00006 0.00000 0.08276 0.08281 -1.53736 D48 0.57602 0.00004 0.00000 0.08379 0.08230 0.65831 D49 2.60433 0.00000 0.00000 0.07645 0.07584 2.68017 D50 0.58634 0.00002 0.00000 0.01758 0.01682 0.60316 D51 -2.72402 0.00000 0.00000 0.01005 0.00940 -2.71462 D52 -2.95475 0.00000 0.00000 -0.00483 -0.00499 -2.95974 D53 0.01807 -0.00002 0.00000 -0.01236 -0.01241 0.00566 D54 -0.32775 -0.00009 0.00000 -0.14533 -0.14696 -0.47471 D55 0.37142 0.00000 0.00000 -0.12013 -0.11924 0.25218 D56 -0.00421 -0.00001 0.00000 -0.00317 -0.00315 -0.00736 D57 -2.68274 -0.00002 0.00000 -0.00138 -0.00080 -2.68355 D58 3.12574 0.00003 0.00000 0.00727 0.00707 3.13281 D59 0.44720 0.00002 0.00000 0.00905 0.00942 0.45662 D60 0.00897 0.00000 0.00000 -0.00635 -0.00630 0.00267 D61 -3.12341 -0.00004 0.00000 -0.01461 -0.01439 -3.13780 D62 1.85478 0.00010 0.00000 0.03484 0.03570 1.89047 D63 -0.00200 0.00002 0.00000 0.01081 0.01071 0.00871 D64 -2.65448 0.00007 0.00000 0.02100 0.02026 -2.63422 D65 -1.78374 0.00009 0.00000 0.03068 0.03203 -1.75171 D66 2.64267 0.00001 0.00000 0.00664 0.00705 2.64972 D67 -0.00982 0.00006 0.00000 0.01683 0.01660 0.00679 D68 -2.45362 0.00012 0.00000 0.08772 0.08725 -2.36637 D69 1.24567 0.00004 0.00000 0.08865 0.08795 1.33363 D70 -1.94686 -0.00001 0.00000 -0.00990 -0.00994 -1.95680 D71 1.20287 0.00002 0.00000 -0.00260 -0.00271 1.20016 D72 0.00758 -0.00002 0.00000 -0.01510 -0.01497 -0.00739 D73 -3.12588 0.00001 0.00000 -0.00780 -0.00773 -3.13361 D74 2.69125 0.00000 0.00000 -0.01545 -0.01538 2.67587 D75 -0.44221 0.00004 0.00000 -0.00815 -0.00814 -0.45035 D76 0.66539 -0.00009 0.00000 0.07136 0.06991 0.73530 D77 -1.27219 -0.00005 0.00000 0.09057 0.09022 -1.18197 D78 2.41901 -0.00001 0.00000 0.09868 0.09802 2.51704 D79 -0.01021 0.00002 0.00000 0.01306 0.01297 0.00277 D80 3.12495 -0.00001 0.00000 0.00727 0.00723 3.13218 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.274451 0.001800 NO RMS Displacement 0.058314 0.001200 NO Predicted change in Energy=-2.120987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589067 2.416074 0.705801 2 6 0 0.654545 3.045983 0.682361 3 6 0 1.764162 2.546441 1.532397 4 6 0 1.671456 1.058145 1.844234 5 6 0 0.576893 0.370667 1.112634 6 6 0 -0.629568 1.039704 0.912215 7 1 0 2.747102 2.766869 1.032329 8 1 0 0.726178 4.096776 0.356210 9 1 0 -1.499249 2.959351 0.408710 10 1 0 2.654060 0.562300 1.634937 11 1 0 1.459729 0.925437 2.942392 12 1 0 0.602499 -0.731212 1.107339 13 1 0 -1.563340 0.478910 0.753065 14 1 0 1.761290 3.130378 2.494058 15 6 0 0.287921 0.107841 -1.666838 16 6 0 1.391489 0.703957 -0.859527 17 6 0 1.391746 2.086356 -1.108178 18 6 0 0.278922 2.351572 -2.061926 19 8 0 -0.361869 1.135735 -2.377560 20 1 0 2.261691 0.098571 -0.586399 21 1 0 2.250387 2.755227 -1.072593 22 8 0 -0.162180 3.349235 -2.609672 23 8 0 -0.144035 -1.021977 -1.831416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394240 0.000000 3 C 2.497587 1.484369 0.000000 4 C 2.872276 2.517053 1.523437 0.000000 5 C 2.389282 2.710808 2.513921 1.485239 0.000000 6 C 1.392351 2.393101 2.895656 2.482682 1.394032 7 H 3.370416 2.139901 1.124645 2.176221 3.233889 8 H 2.162601 1.102575 2.205530 3.512982 3.805043 9 H 1.100838 2.172836 3.476063 3.965941 3.392221 10 H 3.849369 3.327783 2.176981 1.120347 2.150382 11 H 3.379631 3.201996 2.169890 1.126229 2.105987 12 H 3.389170 3.801384 3.503304 2.210765 1.102189 13 H 2.168881 3.393210 3.994285 3.462668 2.172926 14 H 3.038465 2.124677 1.125071 2.173589 3.305622 15 C 3.424392 3.779660 4.284992 3.891642 2.806786 16 C 3.050279 2.899240 3.042191 2.741196 2.159645 17 C 2.706078 2.161106 2.706105 3.138820 2.922256 18 C 2.901358 2.855593 3.893979 4.343984 3.753746 19 O 3.346342 3.747701 4.668818 4.686574 3.694328 20 H 3.894538 3.588859 3.275499 2.679018 2.408172 21 H 3.367523 2.389794 2.658190 3.423905 3.641693 22 O 3.470647 3.405362 4.638104 5.333723 4.824279 23 O 4.296012 4.848206 5.262134 4.597099 3.335659 6 7 8 9 10 6 C 0.000000 7 H 3.794657 0.000000 8 H 3.390115 2.511956 0.000000 9 H 2.166774 4.296213 2.499803 0.000000 10 H 3.395946 2.287339 4.224262 4.949693 0.000000 11 H 2.915448 2.948990 4.157382 4.394531 1.807687 12 H 2.166150 4.103842 4.887633 4.304147 2.482022 13 H 1.100795 4.888011 4.299807 2.505050 4.309421 14 H 3.548147 1.800171 2.564328 3.874150 2.851342 15 C 2.891654 4.517024 4.494039 3.953857 4.087403 16 C 2.708591 3.110050 3.664952 3.879639 2.799375 17 C 3.043547 2.623329 2.574723 3.379486 3.382434 18 C 3.375184 3.979799 3.015486 3.104083 4.744426 19 O 3.302046 4.894246 4.174339 3.518880 5.052206 20 H 3.389830 3.158436 4.385425 4.828972 2.302897 21 H 3.895718 2.162766 2.482829 4.036793 3.507506 22 O 4.237461 4.697579 3.185036 3.324214 5.806456 23 O 3.466090 5.560132 5.634235 4.765054 4.728094 11 12 13 14 15 11 H 0.000000 12 H 2.616629 0.000000 13 H 3.759187 2.506146 0.000000 14 H 2.270178 4.263527 4.595052 0.000000 15 C 4.825619 2.915309 3.069331 5.349729 0.000000 16 C 3.808976 2.559448 3.373739 4.155816 1.491633 17 C 4.214199 3.670165 3.844560 3.768640 2.333463 18 C 5.335857 4.433114 3.850321 4.853962 2.278268 19 O 5.627107 4.069400 3.416982 5.676185 1.408516 20 H 3.712037 2.512012 4.070588 4.351031 2.250156 21 H 4.482563 4.429773 4.801996 3.619524 3.348590 22 O 6.271428 5.572339 4.637890 5.458544 3.405608 23 O 5.399418 3.046003 3.308569 6.291426 1.220722 16 17 18 19 20 16 C 0.000000 17 C 1.404583 0.000000 18 C 2.323404 1.489414 0.000000 19 O 2.359051 2.364356 1.410141 0.000000 20 H 1.094688 2.231668 3.344334 3.341711 0.000000 21 H 2.234012 1.088999 2.242408 3.339098 2.700802 22 O 3.531911 2.502806 1.220626 2.234577 4.531623 23 O 2.506242 3.541671 3.407765 2.236391 2.931418 21 22 23 21 H 0.000000 22 O 2.921633 0.000000 23 O 4.536115 4.439990 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866256 0.733751 1.422770 2 6 0 1.318339 1.367615 0.266162 3 6 0 2.378148 0.743918 -0.565199 4 6 0 2.415294 -0.775900 -0.467046 5 6 0 1.289626 -1.342528 0.318917 6 6 0 0.837258 -0.658105 1.445973 7 1 0 2.240143 1.049636 -1.638660 8 1 0 1.194325 2.457972 0.159333 9 1 0 0.393689 1.311887 2.231647 10 1 0 2.440918 -1.224242 -1.493452 11 1 0 3.363365 -1.087198 0.055109 12 1 0 1.123657 -2.428620 0.231289 13 1 0 0.318145 -1.191898 2.256736 14 1 0 3.371046 1.163351 -0.242686 15 6 0 -1.452158 -1.151007 -0.250284 16 6 0 -0.266550 -0.686791 -1.027334 17 6 0 -0.288570 0.717616 -1.024468 18 6 0 -1.482773 1.126998 -0.234126 19 8 0 -2.160399 -0.025559 0.214129 20 1 0 0.161827 -1.322577 -1.808750 21 1 0 0.108083 1.377653 -1.794492 22 8 0 -1.979012 2.197506 0.078425 23 8 0 -1.911141 -2.241867 0.048914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591574 0.8590510 0.6517062 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 468.8086446421 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006261 -0.000791 -0.003712 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) = -0.510697141974E-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 -0.000713371 0.004561254 -0.000985431 2 6 -0.004600534 0.001894848 -0.001731671 3 6 0.005536567 -0.001209139 0.001363657 4 6 0.001519466 0.002298569 0.001754905 5 6 -0.002348173 -0.002474758 -0.002219618 6 6 -0.001022893 -0.004322627 -0.000645220 7 1 0.000242382 0.000172849 0.001358403 8 1 0.000386726 -0.000089468 -0.000708005 9 1 0.000107799 0.000292696 -0.000143291 10 1 0.000761824 -0.000408670 0.000099180 11 1 0.001384348 -0.000040010 0.000681093 12 1 0.000181026 -0.000204153 -0.000311960 13 1 -0.000157606 0.000023691 0.000487054 14 1 -0.000580360 -0.000258919 0.000400869 15 6 0.000619097 0.001194791 0.000951471 16 6 0.001062521 -0.007447468 0.001138605 17 6 -0.004052249 0.002219210 -0.000802806 18 6 -0.001062612 0.000804807 -0.001653844 19 8 0.000486042 0.000598455 0.000760676 20 1 -0.000820290 0.000697629 0.000419793 21 1 0.002648751 0.001313442 -0.000158391 22 8 -0.000038345 -0.000170642 0.000097849 23 8 0.000459882 0.000553612 -0.000153318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007447468 RMS 0.001854147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005292261 RMS 0.000946382 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 29 30 37 38 41 45 46 49 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 --- -0.08345 0.00068 0.00105 0.00772 0.00898 Eigenvalues --- 0.01110 0.01239 0.01323 0.01630 0.01741 Eigenvalues --- 0.01900 0.02402 0.02535 0.02839 0.03043 Eigenvalues --- 0.03311 0.03406 0.03444 0.04086 0.04340 Eigenvalues --- 0.04739 0.05160 0.05555 0.05729 0.06092 Eigenvalues --- 0.06247 0.07015 0.08764 0.09247 0.09694 Eigenvalues --- 0.10792 0.11123 0.11926 0.12520 0.15452 Eigenvalues --- 0.16412 0.17181 0.18527 0.22798 0.24171 Eigenvalues --- 0.26345 0.27773 0.29024 0.30973 0.31891 Eigenvalues --- 0.32402 0.32968 0.34530 0.35402 0.36407 Eigenvalues --- 0.37137 0.37593 0.38527 0.45523 0.48731 Eigenvalues --- 0.53709 0.58132 0.65256 0.66414 0.73810 Eigenvalues --- 0.88041 1.17762 1.18865 Eigenvectors required to have negative eigenvalues: R6 D43 D65 D1 D45 1 0.47018 0.20428 0.19646 0.18990 0.18451 D50 D11 D66 R17 D41 1 -0.17972 -0.17663 0.17422 0.17116 0.17013 RFO step: Lambda0=3.051525901D-05 Lambda=-7.37101255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02890632 RMS(Int)= 0.00079231 Iteration 2 RMS(Cart)= 0.00084849 RMS(Int)= 0.00025819 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00025819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 0.00038 0.00000 -0.00251 -0.00242 2.63231 R2 2.63116 0.00476 0.00000 0.00962 0.00974 2.64090 R3 2.08028 0.00009 0.00000 -0.00031 -0.00031 2.07997 R4 2.80505 0.00529 0.00000 0.01371 0.01362 2.81867 R5 2.08356 0.00015 0.00000 -0.00033 -0.00033 2.08324 R6 4.08390 -0.00067 0.00000 0.00232 0.00245 4.08635 R7 2.87888 0.00067 0.00000 -0.00159 -0.00138 2.87750 R8 2.12527 -0.00024 0.00000 -0.00374 -0.00357 2.12170 R9 2.12608 0.00021 0.00000 0.00139 0.00139 2.12746 R10 2.80669 0.00502 0.00000 0.01126 0.01123 2.81793 R11 2.11715 0.00048 0.00000 0.00320 0.00328 2.12043 R12 2.12826 0.00041 0.00000 -0.00010 -0.00010 2.12816 R13 2.63434 0.00142 0.00000 -0.00155 -0.00153 2.63281 R14 2.08284 0.00021 0.00000 0.00030 0.00030 2.08314 R15 2.08020 0.00005 0.00000 -0.00047 -0.00047 2.07973 R16 4.08704 0.00089 0.00000 0.09257 0.09266 4.17969 R17 4.35184 -0.00027 0.00000 -0.08920 -0.08929 4.26255 R18 2.81878 -0.00171 0.00000 -0.00470 -0.00474 2.81404 R19 2.66171 0.00058 0.00000 0.00077 0.00083 2.66254 R20 2.30683 -0.00065 0.00000 -0.00025 -0.00025 2.30658 R21 2.65428 0.00451 0.00000 0.00863 0.00822 2.66250 R22 2.06866 -0.00084 0.00000 -0.00341 -0.00361 2.06505 R23 2.81458 0.00070 0.00000 0.00065 0.00064 2.81522 R24 2.05791 0.00299 0.00000 0.00837 0.00807 2.06598 R25 2.66478 -0.00076 0.00000 -0.00250 -0.00243 2.66235 R26 2.30665 -0.00017 0.00000 -0.00021 -0.00021 2.30644 A1 2.06581 -0.00033 0.00000 -0.00111 -0.00120 2.06461 A2 2.10596 -0.00013 0.00000 0.00059 0.00064 2.10660 A3 2.09880 0.00045 0.00000 0.00054 0.00059 2.09939 A4 2.10030 0.00065 0.00000 -0.00342 -0.00350 2.09680 A5 2.08690 -0.00024 0.00000 0.00552 0.00551 2.09241 A6 1.68865 -0.00019 0.00000 -0.00204 -0.00175 1.68690 A7 2.02813 -0.00018 0.00000 -0.00071 -0.00061 2.02753 A8 1.64088 -0.00062 0.00000 0.00975 0.00926 1.65014 A9 1.72738 0.00024 0.00000 -0.01146 -0.01129 1.71608 A10 1.98286 -0.00011 0.00000 0.00063 -0.00007 1.98279 A11 1.91002 0.00009 0.00000 0.00956 0.00917 1.91919 A12 1.88905 0.00006 0.00000 -0.01093 -0.01051 1.87853 A13 1.91312 0.00014 0.00000 0.00198 0.00286 1.91598 A14 1.90915 -0.00019 0.00000 -0.00409 -0.00421 1.90494 A15 1.85518 0.00002 0.00000 0.00282 0.00267 1.85785 A16 1.97819 -0.00006 0.00000 0.00342 0.00279 1.98098 A17 1.91852 0.00043 0.00000 -0.00038 0.00036 1.91889 A18 1.90302 -0.00027 0.00000 0.00087 0.00074 1.90376 A19 1.92780 -0.00039 0.00000 -0.00354 -0.00370 1.92410 A20 1.86211 0.00081 0.00000 0.00958 0.00989 1.87200 A21 1.87014 -0.00056 0.00000 -0.01046 -0.01065 1.85948 A22 2.07884 0.00030 0.00000 0.00962 0.00939 2.08823 A23 2.03531 -0.00012 0.00000 -0.00522 -0.00515 2.03016 A24 2.09348 -0.00010 0.00000 0.00165 0.00171 2.09519 A25 2.06072 -0.00018 0.00000 0.00180 0.00163 2.06235 A26 2.10231 0.00012 0.00000 -0.00189 -0.00180 2.10051 A27 2.10647 0.00010 0.00000 0.00130 0.00137 2.10784 A28 1.80387 0.00010 0.00000 -0.03715 -0.03762 1.76625 A29 1.69097 -0.00048 0.00000 0.03196 0.03182 1.72279 A30 1.89944 0.00087 0.00000 0.00363 0.00352 1.90296 A31 2.35271 -0.00046 0.00000 -0.00093 -0.00088 2.35183 A32 2.03103 -0.00041 0.00000 -0.00271 -0.00267 2.02836 A33 1.87303 -0.00151 0.00000 -0.00594 -0.00580 1.86723 A34 2.09688 0.00125 0.00000 0.00711 0.00751 2.10439 A35 2.19976 0.00018 0.00000 0.00224 0.00166 2.20143 A36 1.86533 0.00013 0.00000 0.00701 0.00700 1.87234 A37 1.76869 -0.00055 0.00000 -0.01295 -0.01280 1.75590 A38 1.53995 0.00030 0.00000 0.00448 0.00441 1.54436 A39 1.86343 0.00057 0.00000 0.00401 0.00405 1.86748 A40 2.21288 -0.00085 0.00000 -0.00816 -0.00855 2.20433 A41 2.09516 0.00029 0.00000 0.00417 0.00454 2.09970 A42 1.90638 -0.00111 0.00000 -0.00395 -0.00404 1.90234 A43 2.35026 0.00065 0.00000 0.00193 0.00198 2.35223 A44 2.02646 0.00047 0.00000 0.00207 0.00211 2.02857 A45 1.88245 0.00118 0.00000 0.00228 0.00227 1.88472 A46 1.83874 0.00059 0.00000 -0.00043 -0.00115 1.83758 A47 1.78871 -0.00013 0.00000 0.02092 0.01989 1.80860 D1 -0.57877 0.00026 0.00000 -0.00332 -0.00301 -0.58178 D2 2.96474 -0.00033 0.00000 -0.00711 -0.00689 2.95785 D3 1.14360 -0.00044 0.00000 0.00620 0.00608 1.14969 D4 2.73242 0.00033 0.00000 -0.00350 -0.00332 2.72910 D5 -0.00726 -0.00027 0.00000 -0.00729 -0.00720 -0.01446 D6 -1.82839 -0.00038 0.00000 0.00602 0.00577 -1.82262 D7 0.02327 -0.00001 0.00000 -0.01453 -0.01464 0.00863 D8 -2.94257 -0.00026 0.00000 -0.02243 -0.02257 -2.96514 D9 2.99599 -0.00013 0.00000 -0.01435 -0.01432 2.98166 D10 0.03014 -0.00038 0.00000 -0.02225 -0.02226 0.00789 D11 0.48018 -0.00031 0.00000 0.04691 0.04680 0.52698 D12 2.62464 -0.00014 0.00000 0.05708 0.05740 2.68204 D13 -1.64381 -0.00003 0.00000 0.05954 0.05963 -1.58418 D14 -3.05034 0.00025 0.00000 0.05199 0.05193 -2.99841 D15 -0.90588 0.00042 0.00000 0.06216 0.06253 -0.84335 D16 1.10886 0.00052 0.00000 0.06462 0.06476 1.17362 D17 -1.26922 0.00017 0.00000 0.04398 0.04387 -1.22535 D18 0.87524 0.00034 0.00000 0.05415 0.05448 0.92972 D19 2.88998 0.00045 0.00000 0.05661 0.05671 2.94668 D20 -1.03894 -0.00072 0.00000 0.01524 0.01527 -1.02367 D21 0.90903 -0.00027 0.00000 0.01675 0.01681 0.92584 D22 3.00884 0.00004 0.00000 0.02092 0.02134 3.03018 D23 1.07660 -0.00020 0.00000 0.01321 0.01312 1.08971 D24 3.02456 0.00025 0.00000 0.01471 0.01466 3.03922 D25 -1.15881 0.00057 0.00000 0.01888 0.01919 -1.13962 D26 3.12450 -0.00048 0.00000 0.01273 0.01260 3.13710 D27 -1.21072 -0.00003 0.00000 0.01423 0.01414 -1.19657 D28 0.88909 0.00029 0.00000 0.01840 0.01867 0.90776 D29 0.11346 0.00028 0.00000 -0.06724 -0.06727 0.04619 D30 2.28017 0.00006 0.00000 -0.06968 -0.06981 2.21036 D31 -1.95776 -0.00052 0.00000 -0.08203 -0.08203 -2.03979 D32 -2.02930 0.00013 0.00000 -0.08159 -0.08133 -2.11063 D33 0.13741 -0.00008 0.00000 -0.08403 -0.08386 0.05355 D34 2.18267 -0.00067 0.00000 -0.09639 -0.09609 2.08658 D35 2.22622 0.00014 0.00000 -0.08379 -0.08376 2.14246 D36 -1.89026 -0.00007 0.00000 -0.08622 -0.08629 -1.97655 D37 0.15500 -0.00066 0.00000 -0.09858 -0.09852 0.05648 D38 -0.50255 0.00020 0.00000 -0.05134 -0.05052 -0.55307 D39 1.68282 0.00022 0.00000 -0.04264 -0.04227 1.64055 D40 -2.53882 0.00007 0.00000 -0.04486 -0.04425 -2.58307 D41 -0.65050 0.00002 0.00000 0.05331 0.05361 -0.59689 D42 2.89864 -0.00016 0.00000 0.03753 0.03773 2.93636 D43 -2.81215 -0.00020 0.00000 0.05401 0.05392 -2.75823 D44 0.73698 -0.00039 0.00000 0.03823 0.03804 0.77503 D45 1.44417 0.00020 0.00000 0.06286 0.06294 1.50712 D46 -1.28988 0.00002 0.00000 0.04708 0.04706 -1.24282 D47 -1.53736 -0.00057 0.00000 -0.03811 -0.03811 -1.57547 D48 0.65831 -0.00061 0.00000 -0.03653 -0.03691 0.62140 D49 2.68017 -0.00016 0.00000 -0.03290 -0.03307 2.64709 D50 0.60316 -0.00023 0.00000 -0.00972 -0.00994 0.59322 D51 -2.71462 0.00003 0.00000 -0.00214 -0.00230 -2.71692 D52 -2.95974 -0.00004 0.00000 0.00506 0.00502 -2.95472 D53 0.00566 0.00022 0.00000 0.01265 0.01266 0.01832 D54 -0.47471 0.00058 0.00000 0.07120 0.07061 -0.40410 D55 0.25218 -0.00027 0.00000 0.05341 0.05375 0.30592 D56 -0.00736 0.00001 0.00000 -0.00057 -0.00057 -0.00793 D57 -2.68355 0.00017 0.00000 -0.00725 -0.00704 -2.69059 D58 3.13281 -0.00023 0.00000 -0.00815 -0.00822 3.12460 D59 0.45662 -0.00007 0.00000 -0.01482 -0.01469 0.44194 D60 0.00267 0.00012 0.00000 0.00540 0.00544 0.00811 D61 -3.13780 0.00031 0.00000 0.01140 0.01149 -3.12631 D62 1.89047 -0.00044 0.00000 -0.01416 -0.01401 1.87646 D63 0.00871 -0.00012 0.00000 -0.00418 -0.00421 0.00451 D64 -2.63422 -0.00032 0.00000 -0.00616 -0.00636 -2.64057 D65 -1.75171 -0.00029 0.00000 -0.00553 -0.00525 -1.75696 D66 2.64972 0.00004 0.00000 0.00446 0.00455 2.65427 D67 0.00679 -0.00016 0.00000 0.00248 0.00240 0.00919 D68 -2.36637 -0.00097 0.00000 -0.03737 -0.03755 -2.40392 D69 1.33363 -0.00040 0.00000 -0.04350 -0.04375 1.28988 D70 -1.95680 0.00008 0.00000 0.00385 0.00386 -1.95295 D71 1.20016 -0.00006 0.00000 -0.00093 -0.00093 1.19924 D72 -0.00739 0.00019 0.00000 0.00765 0.00770 0.00030 D73 -3.13361 0.00005 0.00000 0.00288 0.00291 -3.13070 D74 2.67587 -0.00002 0.00000 0.00525 0.00521 2.68108 D75 -0.45035 -0.00016 0.00000 0.00048 0.00043 -0.44992 D76 0.73530 0.00066 0.00000 -0.03187 -0.03219 0.70311 D77 -1.18197 0.00046 0.00000 -0.04235 -0.04245 -1.22442 D78 2.51704 0.00022 0.00000 -0.04387 -0.04403 2.47301 D79 0.00277 -0.00019 0.00000 -0.00802 -0.00805 -0.00529 D80 3.13218 -0.00007 0.00000 -0.00423 -0.00425 3.12793 Item Value Threshold Converged? Maximum Force 0.005292 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.147147 0.001800 NO RMS Displacement 0.028844 0.001200 NO Predicted change in Energy=-4.118216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592534 2.415930 0.691925 2 6 0 0.648735 3.047727 0.671521 3 6 0 1.752133 2.559366 1.548342 4 6 0 1.690940 1.064150 1.829805 5 6 0 0.575858 0.371106 1.122764 6 6 0 -0.630536 1.037477 0.918733 7 1 0 2.745749 2.820319 1.095335 8 1 0 0.728217 4.091494 0.325804 9 1 0 -1.501239 2.952195 0.378631 10 1 0 2.672084 0.585404 1.570523 11 1 0 1.537596 0.903403 2.933848 12 1 0 0.603630 -0.730878 1.128320 13 1 0 -1.566969 0.476485 0.778780 14 1 0 1.688216 3.121236 2.521816 15 6 0 0.270396 0.111114 -1.668513 16 6 0 1.382034 0.683997 -0.860080 17 6 0 1.397696 2.071127 -1.106483 18 6 0 0.291328 2.356170 -2.062547 19 8 0 -0.367428 1.150457 -2.374281 20 1 0 2.241731 0.069082 -0.582648 21 1 0 2.271779 2.726363 -1.063039 22 8 0 -0.134383 3.360571 -2.609909 23 8 0 -0.174273 -1.011956 -1.844075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392959 0.000000 3 C 2.500297 1.491576 0.000000 4 C 2.887271 2.522378 1.522707 0.000000 5 C 2.394173 2.715370 2.520560 1.491182 0.000000 6 C 1.397504 2.395570 2.896492 2.493996 1.393221 7 H 3.386799 2.151465 1.122758 2.176281 3.272282 8 H 2.164704 1.102401 2.211430 3.514779 3.807840 9 H 1.100672 2.171934 3.479506 3.982540 3.395598 10 H 3.844540 3.311371 2.177918 1.122082 2.154200 11 H 3.442587 3.241346 2.169762 1.126173 2.118562 12 H 3.394650 3.806384 3.510154 2.212792 1.102348 13 H 2.172214 3.395900 3.993377 3.473323 2.172818 14 H 3.007952 2.123562 1.125804 2.170367 3.279924 15 C 3.410057 3.773936 4.305535 3.894155 2.819952 16 C 3.050775 2.910455 3.074813 2.734122 2.163214 17 C 2.704474 2.162403 2.722517 3.117977 2.921478 18 C 2.893423 2.842731 3.900482 4.333432 3.763993 19 O 3.324712 3.729495 4.675952 4.681737 3.704929 20 H 3.894263 3.603179 3.313961 2.667107 2.403078 21 H 3.373508 2.397133 2.667814 3.386573 3.633335 22 O 3.464730 3.388057 4.635938 5.321317 4.834686 23 O 4.284465 4.846297 5.289033 4.613743 3.358228 6 7 8 9 10 6 C 0.000000 7 H 3.822175 0.000000 8 H 3.394819 2.505694 0.000000 9 H 2.171631 4.309056 2.504249 0.000000 10 H 3.396542 2.286061 4.197691 4.943574 0.000000 11 H 2.963015 2.917933 4.197727 4.467796 1.801900 12 H 2.166604 4.147381 4.890279 4.307846 2.491314 13 H 1.100548 4.918669 4.305968 2.508701 4.313733 14 H 3.505501 1.801048 2.585627 3.846354 2.881562 15 C 2.892001 4.594129 4.475524 3.924440 4.060099 16 C 2.709163 3.201131 3.666719 3.872001 2.753504 17 C 3.046910 2.688222 2.565449 3.374266 3.316293 18 C 3.387745 4.026393 2.984366 3.086728 4.690715 19 O 3.305440 4.951620 4.140119 3.479987 5.011925 20 H 3.382581 3.261743 4.392699 4.821433 2.255646 21 H 3.899127 2.211799 2.484965 4.045377 3.417543 22 O 4.253734 4.723967 3.145908 3.311561 5.749245 23 O 3.470081 5.643846 5.618547 4.734528 4.723641 11 12 13 14 15 11 H 0.000000 12 H 2.608275 0.000000 13 H 3.803275 2.508268 0.000000 14 H 2.260805 4.237563 4.541929 0.000000 15 C 4.838930 2.939774 3.081988 5.350692 0.000000 16 C 3.803450 2.561547 3.380170 4.179845 1.489126 17 C 4.208020 3.670984 3.858283 3.788361 2.329878 18 C 5.350484 4.450734 3.880673 4.853144 2.279468 19 O 5.645032 4.092749 3.440194 5.664045 1.408958 20 H 3.682071 2.500145 4.065177 4.388590 2.251006 21 H 4.453911 4.420102 4.815625 3.653444 3.348381 22 O 6.290185 5.590973 4.674769 5.451032 3.407204 23 O 5.424726 3.085332 3.321812 6.293898 1.220590 16 17 18 19 20 16 C 0.000000 17 C 1.408932 0.000000 18 C 2.330607 1.489751 0.000000 19 O 2.360298 2.360213 1.408857 0.000000 20 H 1.092780 2.234946 3.350364 3.344701 0.000000 21 H 2.236984 1.093271 2.249054 3.341892 2.700523 22 O 3.539134 2.504041 1.220515 2.234823 4.537577 23 O 2.503317 3.538437 3.407167 2.234829 2.932049 21 22 23 21 H 0.000000 22 O 2.929956 0.000000 23 O 4.535220 4.439266 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851858 0.721166 1.428039 2 6 0 1.309167 1.364749 0.280431 3 6 0 2.394507 0.752584 -0.539379 4 6 0 2.409423 -0.769330 -0.492571 5 6 0 1.297625 -1.350394 0.313590 6 6 0 0.840526 -0.676202 1.443896 7 1 0 2.312450 1.099138 -1.604157 8 1 0 1.169746 2.452519 0.168154 9 1 0 0.362874 1.289421 2.233929 10 1 0 2.391374 -1.184509 -1.534862 11 1 0 3.375218 -1.113817 -0.026917 12 1 0 1.141161 -2.437419 0.218372 13 1 0 0.336527 -1.219027 2.257856 14 1 0 3.376493 1.143541 -0.151706 15 6 0 -1.458629 -1.146120 -0.246292 16 6 0 -0.271163 -0.700461 -1.026555 17 6 0 -0.283723 0.708415 -1.026441 18 6 0 -1.475828 1.133276 -0.240477 19 8 0 -2.156031 -0.012731 0.216548 20 1 0 0.157017 -1.340970 -1.801525 21 1 0 0.125109 1.359363 -1.803849 22 8 0 -1.965026 2.208785 0.065499 23 8 0 -1.932762 -2.230346 0.052861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575313 0.8579353 0.6508646 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 468.5889006636 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001606 0.000677 0.001539 Ang= -0.27 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) = -0.514645166164E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005194 -0.000230520 0.000108281 2 6 0.000305916 -0.000329658 0.000533878 3 6 -0.000209988 0.000228352 -0.000526049 4 6 -0.000652256 -0.000172540 -0.000318140 5 6 0.000340501 0.000314647 0.000276658 6 6 0.000278681 0.000225961 -0.000114345 7 1 -0.000020709 0.000286581 0.000187720 8 1 0.000135603 -0.000089602 -0.000138222 9 1 0.000020478 0.000015294 -0.000036618 10 1 -0.000070531 -0.000092120 -0.000160129 11 1 0.000205088 -0.000062102 0.000072959 12 1 0.000000847 0.000068915 -0.000079866 13 1 -0.000019245 0.000009490 -0.000005788 14 1 -0.000167942 -0.000037450 -0.000012225 15 6 0.000076279 0.000041946 0.000040974 16 6 -0.000157869 0.000491642 -0.000314386 17 6 -0.000097137 -0.000116209 0.000121171 18 6 0.000218348 -0.000272681 0.000215188 19 8 -0.000144271 0.000023245 0.000006236 20 1 -0.000001097 0.000029186 0.000153312 21 1 -0.000064751 -0.000280611 0.000041375 22 8 0.000035418 -0.000015072 -0.000013841 23 8 -0.000006170 -0.000036695 -0.000038143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652256 RMS 0.000205979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605737 RMS 0.000107758 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 29 30 37 38 40 41 42 45 46 47 48 49 50 51 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 --- -0.08346 0.00078 0.00253 0.00758 0.00892 Eigenvalues --- 0.01122 0.01209 0.01311 0.01627 0.01768 Eigenvalues --- 0.01896 0.02403 0.02520 0.02835 0.03040 Eigenvalues --- 0.03312 0.03407 0.03458 0.04084 0.04338 Eigenvalues --- 0.04716 0.05158 0.05559 0.05722 0.06113 Eigenvalues --- 0.06234 0.07030 0.08769 0.09244 0.09712 Eigenvalues --- 0.10796 0.11143 0.11934 0.12551 0.15464 Eigenvalues --- 0.16441 0.17191 0.18571 0.22811 0.24174 Eigenvalues --- 0.26442 0.27847 0.29184 0.31031 0.31990 Eigenvalues --- 0.32698 0.33057 0.34603 0.35449 0.36411 Eigenvalues --- 0.37141 0.37617 0.38533 0.45575 0.48737 Eigenvalues --- 0.54084 0.58270 0.65373 0.66793 0.73836 Eigenvalues --- 0.88575 1.17762 1.18865 Eigenvectors required to have negative eigenvalues: R6 D43 D65 D1 D45 1 0.47486 0.20095 0.19236 0.18903 0.18309 R17 D50 D11 D66 D4 1 0.18282 -0.17832 -0.17745 0.17029 0.16791 RFO step: Lambda0=1.245276294D-08 Lambda=-1.18988935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02540042 RMS(Int)= 0.00063173 Iteration 2 RMS(Cart)= 0.00070211 RMS(Int)= 0.00021601 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 -0.00016 0.00000 0.00069 0.00073 2.63304 R2 2.64090 -0.00036 0.00000 -0.00249 -0.00236 2.63854 R3 2.07997 0.00000 0.00000 -0.00013 -0.00013 2.07984 R4 2.81867 -0.00061 0.00000 -0.00644 -0.00655 2.81212 R5 2.08324 -0.00003 0.00000 0.00052 0.00052 2.08376 R6 4.08635 -0.00012 0.00000 -0.00217 -0.00208 4.08427 R7 2.87750 0.00002 0.00000 0.00045 0.00063 2.87813 R8 2.12170 -0.00004 0.00000 -0.00143 -0.00133 2.12037 R9 2.12746 -0.00002 0.00000 0.00075 0.00075 2.12822 R10 2.81793 -0.00060 0.00000 -0.00426 -0.00426 2.81367 R11 2.12043 -0.00002 0.00000 0.00020 0.00029 2.12072 R12 2.12816 0.00005 0.00000 -0.00022 -0.00022 2.12794 R13 2.63281 -0.00019 0.00000 -0.00067 -0.00058 2.63223 R14 2.08314 -0.00007 0.00000 0.00014 0.00014 2.08328 R15 2.07973 0.00001 0.00000 0.00023 0.00023 2.07997 R16 4.17969 -0.00002 0.00000 0.06020 0.06028 4.23998 R17 4.26255 -0.00013 0.00000 -0.09831 -0.09838 4.16417 R18 2.81404 -0.00003 0.00000 0.00037 0.00034 2.81438 R19 2.66254 -0.00008 0.00000 -0.00018 -0.00015 2.66240 R20 2.30658 0.00004 0.00000 0.00000 0.00000 2.30658 R21 2.66250 -0.00046 0.00000 -0.00296 -0.00333 2.65917 R22 2.06505 -0.00001 0.00000 0.00078 0.00056 2.06561 R23 2.81522 -0.00023 0.00000 -0.00209 -0.00209 2.81313 R24 2.06598 -0.00015 0.00000 -0.00203 -0.00221 2.06377 R25 2.66235 -0.00003 0.00000 0.00070 0.00075 2.66310 R26 2.30644 -0.00002 0.00000 0.00022 0.00022 2.30666 A1 2.06461 -0.00009 0.00000 -0.00240 -0.00252 2.06209 A2 2.10660 0.00001 0.00000 0.00128 0.00135 2.10795 A3 2.09939 0.00007 0.00000 0.00087 0.00094 2.10033 A4 2.09680 0.00009 0.00000 -0.00420 -0.00434 2.09246 A5 2.09241 0.00002 0.00000 0.00492 0.00496 2.09738 A6 1.68690 -0.00016 0.00000 0.00068 0.00099 1.68788 A7 2.02753 -0.00008 0.00000 -0.00053 -0.00042 2.02710 A8 1.65014 0.00011 0.00000 0.00881 0.00841 1.65855 A9 1.71608 -0.00001 0.00000 -0.01013 -0.01007 1.70602 A10 1.98279 -0.00004 0.00000 -0.00042 -0.00095 1.98183 A11 1.91919 0.00007 0.00000 0.00273 0.00237 1.92156 A12 1.87853 -0.00007 0.00000 -0.00324 -0.00286 1.87567 A13 1.91598 -0.00003 0.00000 0.00357 0.00432 1.92030 A14 1.90494 0.00007 0.00000 -0.00094 -0.00106 1.90388 A15 1.85785 0.00000 0.00000 -0.00201 -0.00213 1.85573 A16 1.98098 -0.00003 0.00000 0.00123 0.00066 1.98164 A17 1.91889 0.00006 0.00000 0.00054 0.00118 1.92007 A18 1.90376 0.00003 0.00000 0.00115 0.00107 1.90483 A19 1.92410 -0.00008 0.00000 -0.00768 -0.00777 1.91633 A20 1.87200 0.00009 0.00000 0.00683 0.00712 1.87912 A21 1.85948 -0.00007 0.00000 -0.00204 -0.00223 1.85725 A22 2.08823 0.00003 0.00000 0.00727 0.00710 2.09533 A23 2.03016 0.00002 0.00000 -0.00082 -0.00071 2.02945 A24 2.09519 -0.00004 0.00000 -0.00296 -0.00292 2.09227 A25 2.06235 0.00004 0.00000 0.00115 0.00108 2.06343 A26 2.10051 -0.00004 0.00000 0.00019 0.00025 2.10077 A27 2.10784 0.00000 0.00000 -0.00195 -0.00193 2.10591 A28 1.76625 -0.00014 0.00000 -0.03064 -0.03111 1.73515 A29 1.72279 -0.00006 0.00000 0.03837 0.03836 1.76115 A30 1.90296 -0.00004 0.00000 -0.00146 -0.00156 1.90140 A31 2.35183 0.00004 0.00000 0.00081 0.00086 2.35269 A32 2.02836 0.00000 0.00000 0.00065 0.00070 2.02906 A33 1.86723 0.00014 0.00000 0.00247 0.00260 1.86983 A34 2.10439 -0.00006 0.00000 -0.00231 -0.00198 2.10240 A35 2.20143 -0.00007 0.00000 -0.00175 -0.00223 2.19919 A36 1.87234 0.00002 0.00000 0.00633 0.00634 1.87868 A37 1.75590 0.00006 0.00000 -0.00646 -0.00633 1.74956 A38 1.54436 -0.00005 0.00000 0.00164 0.00155 1.54591 A39 1.86748 -0.00008 0.00000 -0.00173 -0.00171 1.86577 A40 2.20433 0.00005 0.00000 -0.00464 -0.00492 2.19942 A41 2.09970 0.00002 0.00000 0.00558 0.00586 2.10556 A42 1.90234 0.00017 0.00000 0.00198 0.00193 1.90427 A43 2.35223 -0.00010 0.00000 -0.00095 -0.00093 2.35130 A44 2.02857 -0.00007 0.00000 -0.00101 -0.00099 2.02758 A45 1.88472 -0.00019 0.00000 -0.00124 -0.00126 1.88347 A46 1.83758 0.00001 0.00000 -0.01077 -0.01137 1.82621 A47 1.80860 0.00007 0.00000 0.01928 0.01851 1.82711 D1 -0.58178 -0.00005 0.00000 -0.00758 -0.00730 -0.58909 D2 2.95785 -0.00011 0.00000 -0.00799 -0.00778 2.95006 D3 1.14969 -0.00001 0.00000 0.00229 0.00224 1.15192 D4 2.72910 0.00001 0.00000 -0.00601 -0.00587 2.72323 D5 -0.01446 -0.00005 0.00000 -0.00642 -0.00635 -0.02081 D6 -1.82262 0.00006 0.00000 0.00386 0.00367 -1.81895 D7 0.00863 0.00004 0.00000 -0.01229 -0.01239 -0.00375 D8 -2.96514 0.00004 0.00000 -0.00809 -0.00826 -2.97341 D9 2.98166 -0.00002 0.00000 -0.01381 -0.01377 2.96790 D10 0.00789 -0.00002 0.00000 -0.00961 -0.00964 -0.00176 D11 0.52698 0.00001 0.00000 0.04760 0.04746 0.57444 D12 2.68204 -0.00001 0.00000 0.05406 0.05426 2.73630 D13 -1.58418 -0.00001 0.00000 0.05132 0.05139 -1.53278 D14 -2.99841 0.00008 0.00000 0.04924 0.04916 -2.94925 D15 -0.84335 0.00007 0.00000 0.05570 0.05596 -0.78738 D16 1.17362 0.00007 0.00000 0.05296 0.05310 1.22672 D17 -1.22535 0.00012 0.00000 0.04226 0.04207 -1.18327 D18 0.92972 0.00010 0.00000 0.04873 0.04887 0.97859 D19 2.94668 0.00010 0.00000 0.04598 0.04600 2.99269 D20 -1.02367 0.00000 0.00000 0.01562 0.01566 -1.00801 D21 0.92584 -0.00005 0.00000 0.01314 0.01323 0.93907 D22 3.03018 -0.00004 0.00000 0.01864 0.01900 3.04918 D23 1.08971 0.00008 0.00000 0.01306 0.01298 1.10269 D24 3.03922 0.00003 0.00000 0.01058 0.01054 3.04976 D25 -1.13962 0.00004 0.00000 0.01609 0.01631 -1.12331 D26 3.13710 0.00002 0.00000 0.01266 0.01256 -3.13353 D27 -1.19657 -0.00004 0.00000 0.01017 0.01012 -1.18645 D28 0.90776 -0.00002 0.00000 0.01568 0.01590 0.92366 D29 0.04619 0.00006 0.00000 -0.06263 -0.06268 -0.01650 D30 2.21036 -0.00003 0.00000 -0.07138 -0.07149 2.13887 D31 -2.03979 -0.00006 0.00000 -0.07287 -0.07289 -2.11269 D32 -2.11063 0.00001 0.00000 -0.06862 -0.06841 -2.17904 D33 0.05355 -0.00007 0.00000 -0.07738 -0.07722 -0.02367 D34 2.08658 -0.00010 0.00000 -0.07887 -0.07862 2.00795 D35 2.14246 -0.00001 0.00000 -0.06769 -0.06769 2.07477 D36 -1.97655 -0.00009 0.00000 -0.07644 -0.07649 -2.05305 D37 0.05648 -0.00012 0.00000 -0.07793 -0.07790 -0.02142 D38 -0.55307 -0.00009 0.00000 -0.04711 -0.04639 -0.59946 D39 1.64055 -0.00012 0.00000 -0.04320 -0.04285 1.59770 D40 -2.58307 -0.00005 0.00000 -0.04357 -0.04304 -2.62612 D41 -0.59689 -0.00004 0.00000 0.04693 0.04716 -0.54972 D42 2.93636 -0.00006 0.00000 0.03831 0.03845 2.97481 D43 -2.75823 -0.00003 0.00000 0.05122 0.05109 -2.70714 D44 0.77503 -0.00005 0.00000 0.04260 0.04237 0.81740 D45 1.50712 0.00004 0.00000 0.05383 0.05386 1.56097 D46 -1.24282 0.00002 0.00000 0.04522 0.04514 -1.19768 D47 -1.57547 -0.00003 0.00000 -0.03273 -0.03281 -1.60828 D48 0.62140 -0.00008 0.00000 -0.03623 -0.03665 0.58475 D49 2.64709 -0.00005 0.00000 -0.03322 -0.03344 2.61366 D50 0.59322 0.00000 0.00000 -0.00702 -0.00726 0.58597 D51 -2.71692 -0.00001 0.00000 -0.01102 -0.01117 -2.72809 D52 -2.95472 0.00003 0.00000 0.00252 0.00238 -2.95234 D53 0.01832 0.00003 0.00000 -0.00148 -0.00153 0.01679 D54 -0.40410 0.00010 0.00000 0.06370 0.06333 -0.34077 D55 0.30592 -0.00002 0.00000 0.04745 0.04772 0.35364 D56 -0.00793 -0.00001 0.00000 0.00248 0.00247 -0.00546 D57 -2.69059 -0.00001 0.00000 0.00590 0.00607 -2.68452 D58 3.12460 -0.00001 0.00000 0.00212 0.00206 3.12666 D59 0.44194 -0.00001 0.00000 0.00555 0.00566 0.44760 D60 0.00811 0.00003 0.00000 0.00000 0.00002 0.00813 D61 -3.12631 0.00003 0.00000 0.00027 0.00034 -3.12596 D62 1.87646 0.00003 0.00000 -0.00918 -0.00905 1.86742 D63 0.00451 -0.00001 0.00000 -0.00380 -0.00382 0.00069 D64 -2.64057 0.00000 0.00000 -0.00401 -0.00417 -2.64474 D65 -1.75696 0.00003 0.00000 -0.01294 -0.01271 -1.76967 D66 2.65427 -0.00001 0.00000 -0.00757 -0.00747 2.64679 D67 0.00919 0.00001 0.00000 -0.00778 -0.00783 0.00136 D68 -2.40392 0.00005 0.00000 -0.03549 -0.03557 -2.43949 D69 1.28988 -0.00001 0.00000 -0.03247 -0.03258 1.25730 D70 -1.95295 0.00001 0.00000 0.00020 0.00016 -1.95279 D71 1.19924 0.00000 0.00000 -0.00179 -0.00183 1.19741 D72 0.00030 0.00003 0.00000 0.00396 0.00399 0.00429 D73 -3.13070 0.00002 0.00000 0.00197 0.00201 -3.12869 D74 2.68108 0.00003 0.00000 0.00084 0.00080 2.68188 D75 -0.44992 0.00002 0.00000 -0.00115 -0.00118 -0.45110 D76 0.70311 -0.00014 0.00000 -0.03108 -0.03131 0.67180 D77 -1.22442 -0.00014 0.00000 -0.03922 -0.03930 -1.26371 D78 2.47301 -0.00010 0.00000 -0.03711 -0.03723 2.43578 D79 -0.00529 -0.00004 0.00000 -0.00239 -0.00243 -0.00771 D80 3.12793 -0.00003 0.00000 -0.00082 -0.00086 3.12707 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.134658 0.001800 NO RMS Displacement 0.025397 0.001200 NO Predicted change in Energy=-6.686989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595221 2.415724 0.687017 2 6 0 0.646361 3.047741 0.666173 3 6 0 1.736073 2.571378 1.560639 4 6 0 1.704754 1.069441 1.811343 5 6 0 0.576771 0.376246 1.130138 6 6 0 -0.630564 1.040916 0.928231 7 1 0 2.734457 2.870852 1.145250 8 1 0 0.733946 4.085481 0.303789 9 1 0 -1.502994 2.946759 0.362552 10 1 0 2.678777 0.607594 1.499265 11 1 0 1.603431 0.881746 2.917014 12 1 0 0.601317 -0.725815 1.144119 13 1 0 -1.566718 0.476981 0.797571 14 1 0 1.627189 3.111036 2.543110 15 6 0 0.256809 0.110567 -1.669855 16 6 0 1.372052 0.671750 -0.857862 17 6 0 1.404045 2.057682 -1.099308 18 6 0 0.307113 2.354902 -2.060800 19 8 0 -0.366163 1.157916 -2.376900 20 1 0 2.226276 0.047446 -0.583345 21 1 0 2.286784 2.698522 -1.046571 22 8 0 -0.103957 3.364848 -2.609408 23 8 0 -0.199776 -1.007371 -1.847589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393344 0.000000 3 C 2.494469 1.488107 0.000000 4 C 2.892485 2.518984 1.523039 0.000000 5 C 2.393615 2.712377 2.519507 1.488928 0.000000 6 C 1.396256 2.393023 2.888465 2.496880 1.392915 7 H 3.391736 2.149639 1.122053 2.179231 3.298317 8 H 2.168326 1.102678 2.208266 3.508801 3.803417 9 H 1.100604 2.173042 3.473886 3.989106 3.394430 10 H 3.827290 3.283150 2.179198 1.122237 2.146673 11 H 3.487126 3.267079 2.170761 1.126057 2.121907 12 H 3.392627 3.803970 3.511787 2.210364 1.102423 13 H 2.171349 3.394671 3.984621 3.475812 2.171473 14 H 2.977859 2.118708 1.126204 2.170163 3.252529 15 C 3.405078 3.773032 4.322026 3.890338 2.830711 16 C 3.049305 2.914557 3.096812 2.719099 2.161466 17 C 2.704850 2.161301 2.729367 3.088516 2.912393 18 C 2.892820 2.833989 3.899181 4.312691 3.764290 19 O 3.319960 3.722490 4.682039 4.673104 3.714760 20 H 3.896589 3.613751 3.347715 2.655370 2.401041 21 H 3.375093 2.397171 2.667769 3.340709 3.613194 22 O 3.465342 3.375346 4.626510 5.299374 4.835218 23 O 4.277638 4.845500 5.307633 4.618243 3.374059 6 7 8 9 10 6 C 0.000000 7 H 3.836552 0.000000 8 H 3.394289 2.487052 0.000000 9 H 2.171029 4.309800 2.510785 0.000000 10 H 3.386087 2.291454 4.160196 4.924533 0.000000 11 H 2.995217 2.893944 4.224793 4.521000 1.800428 12 H 2.164596 4.181663 4.885931 4.304274 2.493983 13 H 1.100672 4.934735 4.307917 2.508607 4.305074 14 H 3.462756 1.799373 2.600382 3.818359 2.909067 15 C 2.898799 4.656472 4.463505 3.907886 4.019489 16 C 2.708668 3.271796 3.661991 3.864061 2.695866 17 C 3.047025 2.732998 2.555324 3.373184 3.237326 18 C 3.397073 4.054252 2.961143 3.082112 4.620816 19 O 3.317753 4.995351 4.119098 3.463660 4.959755 20 H 3.381328 3.349314 4.395428 4.817489 2.203585 21 H 3.893382 2.243699 2.481618 4.050884 3.317668 22 O 4.265310 4.732661 3.115784 3.311291 5.676905 23 O 3.476526 5.710290 5.606907 4.713624 4.700597 11 12 13 14 15 11 H 0.000000 12 H 2.594541 0.000000 13 H 3.834803 2.503435 0.000000 14 H 2.260554 4.210821 4.492905 0.000000 15 C 4.842260 2.955786 3.089936 5.350685 0.000000 16 C 3.787786 2.560302 3.378574 4.193068 1.489304 17 C 4.189681 3.664040 3.862926 3.798230 2.330865 18 C 5.350632 4.455208 3.899759 4.848744 2.278686 19 O 5.655183 4.108775 3.461542 5.656379 1.408881 20 H 3.651918 2.494505 4.059339 4.418054 2.250176 21 H 4.413350 4.400683 4.815141 3.673015 3.347655 22 O 6.294626 5.596418 4.699676 5.441482 3.406355 23 O 5.433393 3.109878 3.326966 6.291050 1.220591 16 17 18 19 20 16 C 0.000000 17 C 1.407170 0.000000 18 C 2.326835 1.488646 0.000000 19 O 2.359073 2.361240 1.409254 0.000000 20 H 1.093075 2.232338 3.345208 3.342263 0.000000 21 H 2.231626 1.092101 2.250740 3.343856 2.691922 22 O 3.535434 2.502629 1.220631 2.234583 4.532116 23 O 2.503927 3.539310 3.406945 2.235245 2.932009 21 22 23 21 H 0.000000 22 O 2.932932 0.000000 23 O 4.534121 4.439127 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851681 0.704090 1.433980 2 6 0 1.311400 1.354528 0.290741 3 6 0 2.406658 0.751098 -0.515947 4 6 0 2.391786 -0.771864 -0.519506 5 6 0 1.297658 -1.357787 0.302979 6 6 0 0.847051 -0.692143 1.440557 7 1 0 2.368578 1.138180 -1.568430 8 1 0 1.164136 2.441108 0.174306 9 1 0 0.355777 1.265496 2.240349 10 1 0 2.321268 -1.152781 -1.572761 11 1 0 3.369024 -1.151566 -0.108607 12 1 0 1.141616 -2.444677 0.204703 13 1 0 0.348975 -1.243071 2.252886 14 1 0 3.382497 1.108793 -0.082210 15 6 0 -1.471386 -1.137142 -0.241662 16 6 0 -0.279492 -0.704252 -1.022701 17 6 0 -0.274316 0.702906 -1.025358 18 6 0 -1.463420 1.141529 -0.244519 19 8 0 -2.157051 0.004951 0.217069 20 1 0 0.138261 -1.349824 -1.799575 21 1 0 0.146659 1.342081 -1.804409 22 8 0 -1.941804 2.223355 0.056711 23 8 0 -1.956459 -2.215746 0.060265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581729 0.8581008 0.6511003 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 468.6740064600 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001770 -0.000286 0.003296 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514707782210E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064487 0.000972092 -0.000285145 2 6 -0.001004596 0.000905470 -0.001392674 3 6 0.001190479 -0.000533656 0.001240470 4 6 0.000890578 0.000293932 0.000593742 5 6 -0.000681832 -0.000892893 -0.000417349 6 6 -0.000416013 -0.000812816 -0.000077628 7 1 0.000332187 -0.000162560 -0.000179073 8 1 -0.000509913 -0.000048085 0.000131503 9 1 0.000013731 0.000098203 0.000054785 10 1 0.000579263 0.000164211 0.000304514 11 1 -0.000144728 0.000103172 -0.000041402 12 1 0.000061675 -0.000075174 0.000023659 13 1 -0.000083884 0.000052178 0.000092826 14 1 -0.000069957 -0.000026987 0.000136433 15 6 -0.000018202 0.000122415 0.000052644 16 6 0.000267693 -0.002142514 0.000523580 17 6 -0.000244891 0.000570994 -0.000225976 18 6 -0.000718819 0.000776943 -0.000551550 19 8 0.000174541 0.000149696 0.000152731 20 1 -0.000083455 -0.000207818 -0.000037734 21 1 0.000417123 0.000559332 -0.000042210 22 8 0.000027662 -0.000020758 -0.000073272 23 8 0.000085845 0.000154625 0.000017126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142514 RMS 0.000538663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810743 RMS 0.000300994 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 36 38 39 40 41 43 44 45 46 47 48 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 --- -0.08346 0.00109 0.00123 0.00837 0.00890 Eigenvalues --- 0.01116 0.01236 0.01321 0.01630 0.01755 Eigenvalues --- 0.01894 0.02390 0.02535 0.02840 0.03042 Eigenvalues --- 0.03306 0.03411 0.03470 0.04068 0.04345 Eigenvalues --- 0.04724 0.05150 0.05563 0.05712 0.06104 Eigenvalues --- 0.06216 0.07056 0.08815 0.09229 0.09726 Eigenvalues --- 0.10799 0.11143 0.11938 0.12555 0.15499 Eigenvalues --- 0.16452 0.17220 0.18618 0.22825 0.24189 Eigenvalues --- 0.26572 0.27891 0.29333 0.31094 0.32031 Eigenvalues --- 0.32989 0.33140 0.34658 0.35506 0.36425 Eigenvalues --- 0.37154 0.37679 0.38571 0.45740 0.48744 Eigenvalues --- 0.54381 0.58429 0.65441 0.67205 0.73857 Eigenvalues --- 0.89181 1.17763 1.18867 Eigenvectors required to have negative eigenvalues: R6 D43 D65 R17 D1 1 -0.47317 -0.19843 -0.19254 -0.18927 -0.18807 D45 D11 D50 D66 D4 1 -0.18173 0.17913 0.17858 -0.17072 -0.16733 RFO step: Lambda0=1.581964180D-06 Lambda=-7.09517726D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722785 RMS(Int)= 0.00004400 Iteration 2 RMS(Cart)= 0.00004620 RMS(Int)= 0.00001546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00006 0.00000 -0.00042 -0.00042 2.63261 R2 2.63854 0.00114 0.00000 0.00169 0.00170 2.64024 R3 2.07984 0.00002 0.00000 0.00005 0.00005 2.07989 R4 2.81212 0.00181 0.00000 0.00477 0.00476 2.81687 R5 2.08376 -0.00013 0.00000 -0.00069 -0.00069 2.08307 R6 4.08427 -0.00008 0.00000 0.00166 0.00166 4.08593 R7 2.87813 0.00025 0.00000 -0.00025 -0.00024 2.87789 R8 2.12037 0.00034 0.00000 0.00072 0.00073 2.12110 R9 2.12822 0.00011 0.00000 -0.00021 -0.00021 2.12801 R10 2.81367 0.00142 0.00000 0.00303 0.00303 2.81669 R11 2.12072 0.00031 0.00000 0.00044 0.00046 2.12118 R12 2.12794 -0.00004 0.00000 0.00016 0.00016 2.12810 R13 2.63223 0.00064 0.00000 0.00024 0.00025 2.63248 R14 2.08328 0.00008 0.00000 -0.00012 -0.00012 2.08316 R15 2.07997 0.00003 0.00000 -0.00007 -0.00007 2.07989 R16 4.23998 0.00023 0.00000 -0.02155 -0.02155 4.21843 R17 4.16417 0.00028 0.00000 0.05140 0.05140 4.21557 R18 2.81438 -0.00012 0.00000 -0.00015 -0.00015 2.81423 R19 2.66240 0.00034 0.00000 0.00021 0.00021 2.66260 R20 2.30658 -0.00018 0.00000 -0.00005 -0.00005 2.30654 R21 2.65917 0.00167 0.00000 0.00280 0.00278 2.66194 R22 2.06561 0.00014 0.00000 -0.00009 -0.00012 2.06549 R23 2.81313 0.00062 0.00000 0.00112 0.00112 2.81425 R24 2.06377 0.00065 0.00000 0.00159 0.00158 2.06535 R25 2.66310 -0.00011 0.00000 -0.00056 -0.00056 2.66254 R26 2.30666 0.00001 0.00000 -0.00012 -0.00012 2.30654 A1 2.06209 0.00007 0.00000 0.00132 0.00130 2.06340 A2 2.10795 -0.00011 0.00000 -0.00095 -0.00094 2.10701 A3 2.10033 0.00006 0.00000 -0.00018 -0.00017 2.10016 A4 2.09246 -0.00004 0.00000 0.00046 0.00045 2.09292 A5 2.09738 -0.00019 0.00000 -0.00368 -0.00368 2.09370 A6 1.68788 0.00016 0.00000 0.00059 0.00060 1.68848 A7 2.02710 0.00022 0.00000 0.00219 0.00219 2.02929 A8 1.65855 -0.00023 0.00000 -0.00321 -0.00323 1.65532 A9 1.70602 0.00013 0.00000 0.00536 0.00537 1.71139 A10 1.98183 0.00008 0.00000 0.00021 0.00018 1.98201 A11 1.92156 -0.00014 0.00000 -0.00019 -0.00021 1.92134 A12 1.87567 0.00002 0.00000 -0.00035 -0.00033 1.87534 A13 1.92030 0.00009 0.00000 -0.00171 -0.00166 1.91865 A14 1.90388 -0.00015 0.00000 -0.00001 -0.00002 1.90386 A15 1.85573 0.00010 0.00000 0.00224 0.00223 1.85796 A16 1.98164 -0.00001 0.00000 0.00047 0.00043 1.98207 A17 1.92007 0.00005 0.00000 -0.00138 -0.00134 1.91873 A18 1.90483 -0.00013 0.00000 -0.00099 -0.00099 1.90383 A19 1.91633 0.00006 0.00000 0.00491 0.00491 1.92124 A20 1.87912 0.00001 0.00000 -0.00366 -0.00364 1.87548 A21 1.85725 0.00002 0.00000 0.00056 0.00055 1.85779 A22 2.09533 -0.00003 0.00000 -0.00234 -0.00236 2.09297 A23 2.02945 -0.00005 0.00000 -0.00040 -0.00040 2.02906 A24 2.09227 0.00009 0.00000 0.00164 0.00164 2.09392 A25 2.06343 0.00003 0.00000 -0.00016 -0.00016 2.06327 A26 2.10077 -0.00008 0.00000 -0.00064 -0.00064 2.10012 A27 2.10591 0.00006 0.00000 0.00126 0.00126 2.10716 A28 1.73515 0.00010 0.00000 0.00921 0.00920 1.74434 A29 1.76115 -0.00014 0.00000 -0.01667 -0.01663 1.74452 A30 1.90140 0.00027 0.00000 0.00134 0.00134 1.90274 A31 2.35269 -0.00015 0.00000 -0.00065 -0.00065 2.35204 A32 2.02906 -0.00012 0.00000 -0.00070 -0.00069 2.02837 A33 1.86983 -0.00058 0.00000 -0.00245 -0.00244 1.86739 A34 2.10240 0.00041 0.00000 0.00105 0.00107 2.10348 A35 2.19919 0.00016 0.00000 0.00247 0.00243 2.20162 A36 1.87868 -0.00002 0.00000 -0.00125 -0.00126 1.87742 A37 1.74956 -0.00027 0.00000 -0.00356 -0.00355 1.74601 A38 1.54591 0.00015 0.00000 0.00077 0.00077 1.54667 A39 1.86577 0.00026 0.00000 0.00174 0.00174 1.86751 A40 2.19942 -0.00016 0.00000 0.00243 0.00241 2.20183 A41 2.10556 -0.00005 0.00000 -0.00248 -0.00247 2.10309 A42 1.90427 -0.00045 0.00000 -0.00159 -0.00160 1.90268 A43 2.35130 0.00026 0.00000 0.00075 0.00075 2.35205 A44 2.02758 0.00020 0.00000 0.00084 0.00084 2.02842 A45 1.88347 0.00050 0.00000 0.00094 0.00094 1.88441 A46 1.82621 0.00008 0.00000 -0.00006 -0.00010 1.82612 A47 1.82711 -0.00007 0.00000 -0.00211 -0.00214 1.82497 D1 -0.58909 0.00012 0.00000 0.00152 0.00153 -0.58755 D2 2.95006 0.00013 0.00000 0.00398 0.00399 2.95405 D3 1.15192 -0.00007 0.00000 -0.00180 -0.00179 1.15013 D4 2.72323 0.00003 0.00000 0.00026 0.00027 2.72350 D5 -0.02081 0.00004 0.00000 0.00273 0.00273 -0.01808 D6 -1.81895 -0.00016 0.00000 -0.00305 -0.00306 -1.82201 D7 -0.00375 0.00000 0.00000 0.00365 0.00364 -0.00011 D8 -2.97341 -0.00011 0.00000 0.00054 0.00052 -2.97288 D9 2.96790 0.00007 0.00000 0.00482 0.00482 2.97272 D10 -0.00176 -0.00003 0.00000 0.00171 0.00170 -0.00006 D11 0.57444 -0.00005 0.00000 -0.01249 -0.01250 0.56194 D12 2.73630 0.00002 0.00000 -0.01472 -0.01471 2.72160 D13 -1.53278 0.00008 0.00000 -0.01236 -0.01235 -1.54514 D14 -2.94925 -0.00015 0.00000 -0.01614 -0.01615 -2.96540 D15 -0.78738 -0.00008 0.00000 -0.01838 -0.01836 -0.80574 D16 1.22672 -0.00002 0.00000 -0.01601 -0.01600 1.21071 D17 -1.18327 -0.00009 0.00000 -0.01134 -0.01134 -1.19462 D18 0.97859 -0.00001 0.00000 -0.01358 -0.01355 0.96504 D19 2.99269 0.00004 0.00000 -0.01121 -0.01120 2.98149 D20 -1.00801 -0.00007 0.00000 0.00343 0.00344 -1.00457 D21 0.93907 0.00010 0.00000 0.00346 0.00348 0.94254 D22 3.04918 0.00005 0.00000 0.00080 0.00083 3.05001 D23 1.10269 -0.00013 0.00000 0.00339 0.00339 1.10608 D24 3.04976 0.00004 0.00000 0.00343 0.00343 3.05319 D25 -1.12331 -0.00001 0.00000 0.00077 0.00079 -1.12253 D26 -3.13353 0.00006 0.00000 0.00590 0.00589 -3.12763 D27 -1.18645 0.00023 0.00000 0.00594 0.00593 -1.18052 D28 0.92366 0.00018 0.00000 0.00328 0.00329 0.92695 D29 -0.01650 -0.00002 0.00000 0.01664 0.01663 0.00014 D30 2.13887 0.00009 0.00000 0.02235 0.02235 2.16123 D31 -2.11269 0.00007 0.00000 0.02168 0.02168 -2.09100 D32 -2.17904 0.00004 0.00000 0.01805 0.01806 -2.16098 D33 -0.02367 0.00014 0.00000 0.02376 0.02378 0.00011 D34 2.00795 0.00012 0.00000 0.02309 0.02310 2.03106 D35 2.07477 -0.00004 0.00000 0.01632 0.01632 2.09109 D36 -2.05305 0.00006 0.00000 0.02204 0.02204 -2.03101 D37 -0.02142 0.00004 0.00000 0.02136 0.02136 -0.00006 D38 -0.59946 0.00011 0.00000 0.01027 0.01032 -0.58914 D39 1.59770 0.00018 0.00000 0.00918 0.00922 1.60691 D40 -2.62612 0.00010 0.00000 0.00954 0.00959 -2.61653 D41 -0.54972 0.00014 0.00000 -0.01258 -0.01257 -0.56229 D42 2.97481 0.00009 0.00000 -0.00992 -0.00991 2.96490 D43 -2.70714 0.00003 0.00000 -0.01486 -0.01488 -2.72202 D44 0.81740 -0.00001 0.00000 -0.01219 -0.01222 0.80518 D45 1.56097 -0.00003 0.00000 -0.01609 -0.01609 1.54489 D46 -1.19768 -0.00007 0.00000 -0.01342 -0.01343 -1.21110 D47 -1.60828 -0.00015 0.00000 0.00246 0.00245 -1.60584 D48 0.58475 -0.00009 0.00000 0.00556 0.00552 0.59027 D49 2.61366 -0.00003 0.00000 0.00404 0.00402 2.61768 D50 0.58597 -0.00006 0.00000 0.00189 0.00187 0.58784 D51 -2.72809 0.00003 0.00000 0.00482 0.00481 -2.72328 D52 -2.95234 -0.00004 0.00000 -0.00136 -0.00138 -2.95372 D53 0.01679 0.00004 0.00000 0.00156 0.00156 0.01835 D54 -0.34077 0.00003 0.00000 -0.01181 -0.01183 -0.35260 D55 0.35364 0.00007 0.00000 -0.00283 -0.00281 0.35084 D56 -0.00546 -0.00001 0.00000 -0.00061 -0.00061 -0.00607 D57 -2.68452 -0.00001 0.00000 -0.00326 -0.00325 -2.68777 D58 3.12666 -0.00001 0.00000 -0.00128 -0.00129 3.12537 D59 0.44760 -0.00002 0.00000 -0.00394 -0.00393 0.44367 D60 0.00813 0.00000 0.00000 0.00131 0.00131 0.00944 D61 -3.12596 0.00001 0.00000 0.00184 0.00185 -3.12412 D62 1.86742 -0.00019 0.00000 -0.00409 -0.00408 1.86333 D63 0.00069 0.00001 0.00000 -0.00029 -0.00029 0.00040 D64 -2.64474 -0.00009 0.00000 -0.00294 -0.00295 -2.64769 D65 -1.76967 -0.00012 0.00000 -0.00184 -0.00183 -1.77150 D66 2.64679 0.00009 0.00000 0.00195 0.00197 2.64876 D67 0.00136 -0.00002 0.00000 -0.00070 -0.00070 0.00067 D68 -2.43949 -0.00033 0.00000 0.00298 0.00299 -2.43650 D69 1.25730 -0.00016 0.00000 0.00125 0.00125 1.25855 D70 -1.95279 0.00003 0.00000 0.00334 0.00335 -1.94944 D71 1.19741 0.00005 0.00000 0.00470 0.00471 1.20212 D72 0.00429 -0.00001 0.00000 0.00110 0.00110 0.00539 D73 -3.12869 0.00001 0.00000 0.00246 0.00246 -3.12624 D74 2.68188 0.00004 0.00000 0.00516 0.00515 2.68703 D75 -0.45110 0.00006 0.00000 0.00652 0.00651 -0.44459 D76 0.67180 0.00033 0.00000 0.00595 0.00594 0.67774 D77 -1.26371 0.00028 0.00000 0.00634 0.00634 -1.25737 D78 2.43578 0.00009 0.00000 0.00204 0.00204 2.43782 D79 -0.00771 0.00001 0.00000 -0.00148 -0.00148 -0.00919 D80 3.12707 -0.00001 0.00000 -0.00255 -0.00255 3.12451 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.046402 0.001800 NO RMS Displacement 0.007225 0.001200 NO Predicted change in Energy=-3.509711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594860 2.411501 0.686352 2 6 0 0.644880 3.046601 0.664657 3 6 0 1.739901 2.570236 1.556828 4 6 0 1.703448 1.070286 1.817771 5 6 0 0.580109 0.372885 1.129713 6 6 0 -0.628212 1.035416 0.925773 7 1 0 2.737311 2.860501 1.131640 8 1 0 0.724715 4.086055 0.306525 9 1 0 -1.504064 2.941901 0.364767 10 1 0 2.682585 0.606773 1.523820 11 1 0 1.585379 0.891709 2.923378 12 1 0 0.608453 -0.729019 1.143867 13 1 0 -1.563983 0.471016 0.794717 14 1 0 1.639402 3.116858 2.536211 15 6 0 0.254064 0.114391 -1.670452 16 6 0 1.372636 0.670943 -0.859997 17 6 0 1.405529 2.058316 -1.101618 18 6 0 0.306960 2.359380 -2.060960 19 8 0 -0.369135 1.163689 -2.374617 20 1 0 2.224883 0.043950 -0.585714 21 1 0 2.287807 2.701233 -1.049124 22 8 0 -0.102123 3.370058 -2.609568 23 8 0 -0.204925 -1.002342 -1.849394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393119 0.000000 3 C 2.496805 1.490624 0.000000 4 C 2.891572 2.521122 1.522914 0.000000 5 C 2.394385 2.714632 2.521089 1.490530 0.000000 6 C 1.397156 2.394538 2.891688 2.496701 1.393047 7 H 3.391644 2.151969 1.122438 2.178191 3.292682 8 H 2.165567 1.102315 2.211689 3.512356 3.806072 9 H 1.100632 2.172293 3.475982 3.987768 3.395403 10 H 3.834064 3.292896 2.178286 1.122480 2.151843 11 H 3.473830 3.260355 2.169974 1.126143 2.120608 12 H 3.394134 3.806083 3.512234 2.211483 1.102359 13 H 2.171733 3.395531 3.987880 3.475899 2.172322 14 H 2.985203 2.120548 1.126094 2.169957 3.260325 15 C 3.398810 3.768730 4.319053 3.896427 2.830910 16 C 3.048242 2.915124 3.095681 2.727517 2.162379 17 C 2.706129 2.162180 2.727857 3.096416 2.915619 18 C 2.892009 2.831158 3.896944 4.319317 3.768444 19 O 3.313234 3.716285 4.677891 4.677653 3.715746 20 H 3.895434 3.616041 3.347807 2.664958 2.399203 21 H 3.377217 2.399070 2.666148 3.349709 3.617287 22 O 3.467667 3.373899 4.625108 5.305692 4.840528 23 O 4.270407 4.841132 5.305469 4.624475 3.373812 6 7 8 9 10 6 C 0.000000 7 H 3.834066 0.000000 8 H 3.394154 2.496666 0.000000 9 H 2.171757 4.310914 2.505980 0.000000 10 H 3.391574 2.288251 4.173783 4.931963 0.000000 11 H 2.985140 2.900589 4.218117 4.504934 1.801059 12 H 2.165672 4.173348 4.888721 4.306434 2.496142 13 H 1.100632 4.931966 4.306389 2.508729 4.310842 14 H 3.473900 1.801096 2.597595 3.824547 2.900637 15 C 2.892591 4.643205 4.461397 3.902300 4.042713 16 C 2.706512 3.259313 3.666547 3.864285 2.720784 17 C 3.048400 2.721137 2.560879 3.375906 3.260487 18 C 3.398235 4.043566 2.959883 3.082740 4.643908 19 O 3.313028 4.982270 4.114031 3.457503 4.982064 20 H 3.377537 3.338389 4.402863 4.817321 2.230784 21 H 3.895938 2.232297 2.489734 4.054047 3.341056 22 O 4.269188 4.724264 3.114468 3.315935 5.698705 23 O 3.468888 5.697795 5.603927 4.706094 4.722874 11 12 13 14 15 11 H 0.000000 12 H 2.597653 0.000000 13 H 3.824482 2.506286 0.000000 14 H 2.259226 4.218085 4.504993 0.000000 15 C 4.845606 2.959277 3.083753 5.350699 0.000000 16 C 3.795777 2.561120 3.376652 4.193792 1.489225 17 C 4.194510 3.666984 3.864404 3.795920 2.329869 18 C 5.350892 4.460944 3.901441 4.845942 2.279314 19 O 5.653570 4.113119 3.457187 5.653789 1.408990 20 H 3.666250 2.490337 4.055057 4.419499 2.250721 21 H 4.421375 4.404096 4.817666 3.667125 3.348718 22 O 6.293121 5.603180 4.704322 5.438388 3.407078 23 O 5.438012 3.113824 3.318003 6.293082 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.408640 0.000000 18 C 2.329979 1.489239 0.000000 19 O 2.360220 2.360152 1.408958 0.000000 20 H 1.093012 2.234987 3.349029 3.344087 0.000000 21 H 2.235036 1.092937 2.250430 3.343698 2.698121 22 O 3.538522 2.503517 1.220569 2.234852 4.535850 23 O 2.503495 3.538412 3.407046 2.234840 2.931823 21 22 23 21 H 0.000000 22 O 2.931566 0.000000 23 O 4.535484 4.439179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846211 0.699426 1.435614 2 6 0 1.303660 1.357483 0.296105 3 6 0 2.401794 0.760931 -0.516414 4 6 0 2.401594 -0.761983 -0.515349 5 6 0 1.303286 -1.357148 0.297781 6 6 0 0.846080 -0.697730 1.436513 7 1 0 2.352377 1.142816 -1.570733 8 1 0 1.153925 2.444485 0.190719 9 1 0 0.349235 1.255798 2.244845 10 1 0 2.352187 -1.145434 -1.569145 11 1 0 3.376173 -1.129963 -0.087583 12 1 0 1.153206 -2.444236 0.193321 13 1 0 0.349033 -1.252930 2.246505 14 1 0 3.376396 1.129263 -0.089130 15 6 0 -1.466921 -1.139770 -0.243282 16 6 0 -0.277088 -0.704407 -1.025937 17 6 0 -0.277401 0.704233 -1.026216 18 6 0 -1.467084 1.139545 -0.243279 19 8 0 -2.154894 -0.000143 0.218449 20 1 0 0.142979 -1.349140 -1.802170 21 1 0 0.141770 1.348981 -1.802817 22 8 0 -1.949567 2.219466 0.058002 23 8 0 -1.949549 -2.219714 0.057671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577755 0.8580912 0.6509406 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 468.6202323739 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001055 0.000324 -0.001618 Ang= -0.22 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) = -0.515046918621E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004577 0.000069817 0.000003944 2 6 0.000011940 -0.000103510 0.000009216 3 6 -0.000049968 0.000046025 -0.000057677 4 6 0.000023446 -0.000039798 0.000021698 5 6 0.000049207 0.000003811 -0.000019901 6 6 -0.000034716 -0.000020408 -0.000009565 7 1 -0.000013043 0.000028239 0.000007133 8 1 0.000030642 0.000023170 -0.000010062 9 1 -0.000006947 -0.000000333 0.000002927 10 1 -0.000021439 -0.000000871 0.000025291 11 1 0.000006128 0.000002116 -0.000018859 12 1 0.000004914 -0.000003711 -0.000011367 13 1 -0.000001237 -0.000003616 -0.000000032 14 1 0.000015530 0.000003734 0.000007059 15 6 0.000015639 0.000033384 0.000008744 16 6 0.000010585 0.000076767 -0.000003469 17 6 -0.000016745 -0.000060886 0.000070130 18 6 0.000003227 -0.000045971 0.000021616 19 8 0.000003853 -0.000009516 -0.000004130 20 1 -0.000046708 0.000030845 -0.000045172 21 1 0.000009022 -0.000021374 0.000003939 22 8 0.000005740 -0.000006892 -0.000003302 23 8 -0.000003649 -0.000001021 0.000001840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103510 RMS 0.000029608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102876 RMS 0.000016013 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 36 37 38 39 40 41 42 44 45 46 47 48 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 --- -0.08314 0.00089 0.00261 0.00851 0.00869 Eigenvalues --- 0.01111 0.01247 0.01321 0.01631 0.01761 Eigenvalues --- 0.01876 0.02381 0.02527 0.02844 0.03039 Eigenvalues --- 0.03312 0.03410 0.03483 0.04059 0.04345 Eigenvalues --- 0.04731 0.05141 0.05566 0.05718 0.06098 Eigenvalues --- 0.06231 0.07047 0.08813 0.09227 0.09720 Eigenvalues --- 0.10807 0.11150 0.11939 0.12551 0.15504 Eigenvalues --- 0.16452 0.17221 0.18624 0.22828 0.24193 Eigenvalues --- 0.26580 0.27908 0.29349 0.31094 0.32061 Eigenvalues --- 0.33042 0.33178 0.34653 0.35510 0.36428 Eigenvalues --- 0.37164 0.37689 0.38591 0.45770 0.48746 Eigenvalues --- 0.54310 0.58432 0.65453 0.67117 0.73856 Eigenvalues --- 0.89071 1.17764 1.18867 Eigenvectors required to have negative eigenvalues: R6 D43 D65 D1 R17 1 -0.46919 -0.20008 -0.19417 -0.18765 -0.18421 D45 D50 D11 D66 D41 1 -0.18352 0.17997 0.17835 -0.17213 -0.16770 RFO step: Lambda0=1.928737332D-08 Lambda=-2.62394953D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056175 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 -0.00002 0.00000 -0.00015 -0.00015 2.63246 R2 2.64024 0.00003 0.00000 0.00019 0.00019 2.64043 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07990 R4 2.81687 -0.00004 0.00000 -0.00032 -0.00032 2.81655 R5 2.08307 0.00003 0.00000 0.00016 0.00016 2.08323 R6 4.08593 -0.00004 0.00000 0.00048 0.00048 4.08641 R7 2.87789 0.00003 0.00000 0.00003 0.00003 2.87792 R8 2.12110 -0.00001 0.00000 -0.00002 -0.00002 2.12108 R9 2.12801 0.00001 0.00000 0.00001 0.00001 2.12802 R10 2.81669 0.00000 0.00000 -0.00005 -0.00005 2.81664 R11 2.12118 -0.00003 0.00000 -0.00013 -0.00013 2.12105 R12 2.12810 -0.00002 0.00000 -0.00002 -0.00002 2.12808 R13 2.63248 0.00003 0.00000 0.00005 0.00005 2.63253 R14 2.08316 0.00000 0.00000 0.00003 0.00003 2.08319 R15 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07988 R16 4.21843 -0.00002 0.00000 -0.00304 -0.00304 4.21539 R17 4.21557 0.00000 0.00000 0.00330 0.00330 4.21887 R18 2.81423 -0.00002 0.00000 0.00003 0.00003 2.81426 R19 2.66260 -0.00003 0.00000 -0.00007 -0.00007 2.66254 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.66194 -0.00010 0.00000 -0.00039 -0.00039 2.66155 R22 2.06549 -0.00006 0.00000 -0.00013 -0.00013 2.06537 R23 2.81425 -0.00001 0.00000 -0.00005 -0.00005 2.81421 R24 2.06535 0.00000 0.00000 -0.00004 -0.00004 2.06531 R25 2.66254 -0.00002 0.00000 0.00002 0.00002 2.66257 R26 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06340 -0.00002 0.00000 -0.00011 -0.00011 2.06329 A2 2.10701 0.00001 0.00000 0.00018 0.00018 2.10719 A3 2.10016 0.00000 0.00000 -0.00010 -0.00010 2.10007 A4 2.09292 0.00002 0.00000 0.00031 0.00031 2.09323 A5 2.09370 0.00000 0.00000 0.00032 0.00032 2.09402 A6 1.68848 -0.00002 0.00000 0.00019 0.00019 1.68867 A7 2.02929 -0.00002 0.00000 -0.00047 -0.00047 2.02882 A8 1.65532 0.00000 0.00000 -0.00045 -0.00045 1.65488 A9 1.71139 0.00001 0.00000 -0.00017 -0.00017 1.71122 A10 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98200 A11 1.92134 0.00001 0.00000 -0.00013 -0.00013 1.92121 A12 1.87534 0.00000 0.00000 0.00026 0.00026 1.87560 A13 1.91865 -0.00001 0.00000 0.00012 0.00012 1.91877 A14 1.90386 0.00001 0.00000 0.00007 0.00007 1.90392 A15 1.85796 -0.00001 0.00000 -0.00032 -0.00032 1.85764 A16 1.98207 -0.00001 0.00000 -0.00004 -0.00004 1.98203 A17 1.91873 0.00001 0.00000 -0.00001 -0.00001 1.91873 A18 1.90383 0.00001 0.00000 0.00001 0.00001 1.90384 A19 1.92124 -0.00001 0.00000 0.00011 0.00011 1.92135 A20 1.87548 0.00001 0.00000 -0.00003 -0.00003 1.87545 A21 1.85779 -0.00001 0.00000 -0.00005 -0.00005 1.85775 A22 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A23 2.02906 0.00000 0.00000 -0.00004 -0.00004 2.02902 A24 2.09392 0.00000 0.00000 -0.00002 -0.00002 2.09390 A25 2.06327 -0.00001 0.00000 -0.00007 -0.00007 2.06320 A26 2.10012 0.00001 0.00000 0.00002 0.00002 2.10014 A27 2.10716 0.00000 0.00000 0.00006 0.00006 2.10722 A28 1.74434 -0.00001 0.00000 0.00077 0.00077 1.74512 A29 1.74452 -0.00003 0.00000 -0.00058 -0.00058 1.74394 A30 1.90274 0.00000 0.00000 -0.00003 -0.00003 1.90271 A31 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A32 2.02837 0.00000 0.00000 0.00004 0.00004 2.02841 A33 1.86739 0.00002 0.00000 0.00013 0.00013 1.86753 A34 2.10348 -0.00002 0.00000 -0.00034 -0.00034 2.10313 A35 2.20162 0.00000 0.00000 0.00019 0.00019 2.20181 A36 1.87742 0.00000 0.00000 0.00003 0.00003 1.87745 A37 1.74601 0.00000 0.00000 -0.00041 -0.00041 1.74560 A38 1.54667 0.00000 0.00000 0.00026 0.00026 1.54693 A39 1.86751 -0.00001 0.00000 -0.00007 -0.00007 1.86744 A40 2.20183 0.00001 0.00000 -0.00018 -0.00018 2.20165 A41 2.10309 0.00000 0.00000 0.00030 0.00030 2.10339 A42 1.90268 0.00002 0.00000 0.00010 0.00010 1.90278 A43 2.35205 -0.00001 0.00000 -0.00005 -0.00005 2.35200 A44 2.02842 -0.00001 0.00000 -0.00006 -0.00006 2.02836 A45 1.88441 -0.00003 0.00000 -0.00013 -0.00013 1.88428 A46 1.82612 0.00002 0.00000 -0.00067 -0.00067 1.82544 A47 1.82497 0.00000 0.00000 0.00045 0.00045 1.82542 D1 -0.58755 -0.00002 0.00000 0.00014 0.00014 -0.58741 D2 2.95405 -0.00001 0.00000 -0.00021 -0.00021 2.95385 D3 1.15013 -0.00002 0.00000 -0.00020 -0.00020 1.14993 D4 2.72350 -0.00001 0.00000 0.00029 0.00029 2.72379 D5 -0.01808 0.00000 0.00000 -0.00006 -0.00006 -0.01814 D6 -1.82201 0.00000 0.00000 -0.00005 -0.00005 -1.82206 D7 -0.00011 0.00001 0.00000 0.00007 0.00007 -0.00004 D8 -2.97288 0.00001 0.00000 0.00004 0.00004 -2.97285 D9 2.97272 0.00000 0.00000 -0.00005 -0.00005 2.97267 D10 -0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D11 0.56194 0.00001 0.00000 -0.00053 -0.00053 0.56141 D12 2.72160 0.00000 0.00000 -0.00048 -0.00049 2.72111 D13 -1.54514 0.00000 0.00000 -0.00078 -0.00078 -1.54592 D14 -2.96540 0.00001 0.00000 -0.00003 -0.00003 -2.96542 D15 -0.80574 0.00000 0.00000 0.00002 0.00002 -0.80572 D16 1.21071 0.00000 0.00000 -0.00028 -0.00028 1.21043 D17 -1.19462 0.00002 0.00000 -0.00054 -0.00054 -1.19516 D18 0.96504 0.00001 0.00000 -0.00050 -0.00050 0.96454 D19 2.98149 0.00001 0.00000 -0.00080 -0.00080 2.98069 D20 -1.00457 -0.00001 0.00000 0.00071 0.00071 -1.00386 D21 0.94254 -0.00002 0.00000 0.00048 0.00048 0.94302 D22 3.05001 -0.00002 0.00000 0.00080 0.00080 3.05082 D23 1.10608 0.00001 0.00000 0.00098 0.00098 1.10706 D24 3.05319 0.00000 0.00000 0.00074 0.00074 3.05393 D25 -1.12253 0.00001 0.00000 0.00107 0.00107 -1.12146 D26 -3.12763 -0.00001 0.00000 0.00038 0.00038 -3.12726 D27 -1.18052 -0.00002 0.00000 0.00014 0.00014 -1.18038 D28 0.92695 -0.00001 0.00000 0.00047 0.00047 0.92742 D29 0.00014 0.00001 0.00000 0.00071 0.00071 0.00084 D30 2.16123 0.00000 0.00000 0.00082 0.00082 2.16205 D31 -2.09100 0.00000 0.00000 0.00076 0.00076 -2.09024 D32 -2.16098 0.00001 0.00000 0.00080 0.00080 -2.16018 D33 0.00011 -0.00001 0.00000 0.00091 0.00091 0.00102 D34 2.03106 0.00000 0.00000 0.00086 0.00086 2.03191 D35 2.09109 0.00002 0.00000 0.00107 0.00107 2.09216 D36 -2.03101 0.00000 0.00000 0.00118 0.00118 -2.02983 D37 -0.00006 0.00001 0.00000 0.00113 0.00113 0.00107 D38 -0.58914 -0.00001 0.00000 -0.00040 -0.00040 -0.58954 D39 1.60691 -0.00001 0.00000 -0.00043 -0.00043 1.60648 D40 -2.61653 -0.00001 0.00000 -0.00046 -0.00046 -2.61699 D41 -0.56229 -0.00001 0.00000 -0.00047 -0.00047 -0.56276 D42 2.96490 -0.00001 0.00000 -0.00029 -0.00029 2.96462 D43 -2.72202 -0.00001 0.00000 -0.00051 -0.00051 -2.72253 D44 0.80518 -0.00001 0.00000 -0.00033 -0.00033 0.80485 D45 1.54489 0.00000 0.00000 -0.00050 -0.00050 1.54439 D46 -1.21110 0.00000 0.00000 -0.00032 -0.00032 -1.21142 D47 -1.60584 0.00001 0.00000 -0.00016 -0.00016 -1.60600 D48 0.59027 -0.00001 0.00000 -0.00014 -0.00014 0.59013 D49 2.61768 0.00000 0.00000 -0.00015 -0.00015 2.61754 D50 0.58784 0.00000 0.00000 0.00003 0.00003 0.58787 D51 -2.72328 0.00000 0.00000 0.00006 0.00006 -2.72322 D52 -2.95372 0.00000 0.00000 -0.00017 -0.00016 -2.95388 D53 0.01835 0.00000 0.00000 -0.00013 -0.00013 0.01821 D54 -0.35260 0.00002 0.00000 0.00087 0.00087 -0.35173 D55 0.35084 0.00001 0.00000 0.00060 0.00060 0.35144 D56 -0.00607 0.00000 0.00000 0.00031 0.00031 -0.00576 D57 -2.68777 0.00001 0.00000 0.00028 0.00028 -2.68749 D58 3.12537 0.00000 0.00000 0.00017 0.00017 3.12555 D59 0.44367 0.00001 0.00000 0.00014 0.00014 0.44381 D60 0.00944 0.00000 0.00000 -0.00016 -0.00016 0.00928 D61 -3.12412 0.00000 0.00000 -0.00005 -0.00005 -3.12417 D62 1.86333 0.00000 0.00000 -0.00080 -0.00080 1.86253 D63 0.00040 0.00000 0.00000 -0.00032 -0.00032 0.00008 D64 -2.64769 0.00000 0.00000 -0.00052 -0.00052 -2.64821 D65 -1.77150 -0.00002 0.00000 -0.00095 -0.00095 -1.77245 D66 2.64876 -0.00002 0.00000 -0.00047 -0.00047 2.64829 D67 0.00067 -0.00001 0.00000 -0.00067 -0.00067 0.00000 D68 -2.43650 0.00001 0.00000 -0.00034 -0.00034 -2.43685 D69 1.25855 0.00001 0.00000 -0.00032 -0.00032 1.25823 D70 -1.94944 0.00000 0.00000 0.00039 0.00039 -1.94905 D71 1.20212 0.00000 0.00000 0.00054 0.00054 1.20266 D72 0.00539 0.00000 0.00000 0.00024 0.00024 0.00563 D73 -3.12624 0.00001 0.00000 0.00039 0.00039 -3.12585 D74 2.68703 0.00000 0.00000 0.00027 0.00027 2.68730 D75 -0.44459 0.00000 0.00000 0.00042 0.00042 -0.44417 D76 0.67774 -0.00001 0.00000 -0.00054 -0.00054 0.67720 D77 -1.25737 -0.00002 0.00000 -0.00073 -0.00073 -1.25810 D78 2.43782 -0.00001 0.00000 -0.00083 -0.00083 2.43698 D79 -0.00919 0.00000 0.00000 -0.00004 -0.00004 -0.00924 D80 3.12451 0.00000 0.00000 -0.00016 -0.00016 3.12435 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002180 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-1.215594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595148 2.411096 0.686410 2 6 0 0.644411 3.046381 0.664771 3 6 0 1.739712 2.570439 1.556539 4 6 0 1.703469 1.070551 1.817955 5 6 0 0.580463 0.372784 1.129787 6 6 0 -0.628110 1.034893 0.925794 7 1 0 2.736844 2.860756 1.130763 8 1 0 0.724450 4.085874 0.306536 9 1 0 -1.504530 2.941141 0.364739 10 1 0 2.682762 0.607184 1.524558 11 1 0 1.585059 0.892293 2.923567 12 1 0 0.609164 -0.729125 1.144058 13 1 0 -1.563698 0.470212 0.794688 14 1 0 1.639968 3.117417 2.535807 15 6 0 0.253502 0.114803 -1.670487 16 6 0 1.372453 0.670878 -0.860201 17 6 0 1.405873 2.058090 -1.101464 18 6 0 0.307500 2.359666 -2.060832 19 8 0 -0.369229 1.164354 -2.374620 20 1 0 2.224345 0.043313 -0.586391 21 1 0 2.288442 2.700534 -1.048514 22 8 0 -0.100969 3.370549 -2.609521 23 8 0 -0.205971 -1.001742 -1.849371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.496816 1.490456 0.000000 4 C 2.891556 2.520981 1.522930 0.000000 5 C 2.394444 2.714490 2.521044 1.490502 0.000000 6 C 1.397256 2.394478 2.891768 2.496695 1.393073 7 H 3.391432 2.151716 1.122426 2.178286 3.292413 8 H 2.165762 1.102399 2.211292 3.512128 3.805984 9 H 1.100634 2.172335 3.476049 3.987757 3.395431 10 H 3.834226 3.292992 2.178242 1.122411 2.151848 11 H 3.473461 3.259919 2.169990 1.126132 2.120554 12 H 3.394230 3.805970 3.512179 2.211442 1.102375 13 H 2.171829 3.395478 3.987968 3.475898 2.172374 14 H 2.985783 2.120603 1.126099 2.170025 3.260745 15 C 3.398254 3.768341 4.318873 3.896805 2.831076 16 C 3.048248 2.915236 3.095778 2.727972 2.162443 17 C 2.706509 2.162436 2.727440 3.096256 2.915482 18 C 2.892190 2.830901 3.896285 4.319206 3.768589 19 O 3.312901 3.715830 4.677470 4.677881 3.716096 20 H 3.895633 3.616630 3.348639 2.665972 2.399200 21 H 3.377695 2.399540 2.665395 3.348982 3.616712 22 O 3.468130 3.373672 4.624321 5.305520 4.840803 23 O 4.269556 4.840596 5.305317 4.624894 3.373897 6 7 8 9 10 6 C 0.000000 7 H 3.833888 0.000000 8 H 3.394316 2.495996 0.000000 9 H 2.171791 4.310743 2.506422 0.000000 10 H 3.391656 2.288359 4.173710 4.932135 0.000000 11 H 2.984887 2.900966 4.217637 4.504546 1.800963 12 H 2.165698 4.173062 4.888656 4.306494 2.496059 13 H 1.100626 4.931765 4.306614 2.508754 4.310904 14 H 3.474655 1.800878 2.597254 3.825242 2.900227 15 C 2.892141 4.642655 4.460922 3.901411 4.043767 16 C 2.706388 3.258997 3.666522 3.864143 2.721772 17 C 3.048572 2.720035 2.560998 3.376384 3.260608 18 C 3.398577 4.042163 2.959405 3.083011 4.644146 19 O 3.313082 4.981283 4.113395 3.456872 4.982838 20 H 3.377341 3.339050 4.403329 4.817318 2.232532 21 H 3.895963 2.230691 2.490261 4.054850 3.340405 22 O 4.269850 4.722584 3.113904 3.316715 5.698768 23 O 3.468087 5.697390 5.603344 4.704770 4.724068 11 12 13 14 15 11 H 0.000000 12 H 2.597695 0.000000 13 H 3.824257 2.506351 0.000000 14 H 2.259326 4.218461 4.505848 0.000000 15 C 4.845912 2.959792 3.083118 5.350784 0.000000 16 C 3.796199 2.561186 3.376374 4.194042 1.489240 17 C 4.194289 3.666835 3.864595 3.795618 2.329831 18 C 5.350661 4.461272 3.901975 4.845488 2.279188 19 O 5.653675 4.113831 3.457325 5.653638 1.408955 20 H 3.667323 2.489964 4.054489 4.420377 2.250466 21 H 4.420623 4.403397 4.817749 3.666288 3.348707 22 O 6.292814 5.603657 4.705334 5.437770 3.406952 23 O 5.438391 3.114383 3.316793 6.293231 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408432 0.000000 18 C 2.329731 1.489214 0.000000 19 O 2.360178 2.360229 1.408970 0.000000 20 H 1.092945 2.234842 3.348695 3.343818 0.000000 21 H 2.234726 1.092917 2.250580 3.343894 2.697868 22 O 3.538265 2.503469 1.220570 2.234825 4.535487 23 O 2.503506 3.538358 3.406968 2.234840 2.931501 21 22 23 21 H 0.000000 22 O 2.931714 0.000000 23 O 4.535452 4.439120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845960 0.698353 1.436189 2 6 0 1.303313 1.357224 0.297208 3 6 0 2.401331 0.761764 -0.515961 4 6 0 2.401927 -0.761166 -0.515699 5 6 0 1.303670 -1.357266 0.296762 6 6 0 0.846151 -0.698903 1.436010 7 1 0 2.351213 1.144303 -1.569997 8 1 0 1.153351 2.444310 0.192134 9 1 0 0.348690 1.253898 2.245812 10 1 0 2.353180 -1.144055 -1.569656 11 1 0 3.376524 -1.128871 -0.087764 12 1 0 1.154007 -2.444346 0.191462 13 1 0 0.349171 -1.254856 2.245519 14 1 0 3.376042 1.130454 -0.089222 15 6 0 -1.466879 -1.139626 -0.243315 16 6 0 -0.277244 -0.704092 -1.026203 17 6 0 -0.277343 0.704340 -1.026197 18 6 0 -1.466990 1.139561 -0.243202 19 8 0 -2.154849 -0.000098 0.218560 20 1 0 0.142300 -1.348858 -1.802598 21 1 0 0.142153 1.349010 -1.802657 22 8 0 -1.949528 2.219476 0.058017 23 8 0 -1.949373 -2.219644 0.057599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577945 0.8581245 0.6509787 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 468.6248389088 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_da2endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000002 -0.000043 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047326701E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000008287 0.000010853 0.000001033 2 6 -0.000037479 0.000052298 -0.000024288 3 6 0.000032196 -0.000006993 0.000029129 4 6 0.000018065 -0.000005004 0.000016044 5 6 -0.000061771 -0.000002101 0.000024751 6 6 0.000038337 -0.000008549 -0.000002188 7 1 0.000017586 0.000013763 0.000005415 8 1 -0.000018843 -0.000019147 -0.000009665 9 1 0.000003123 0.000004998 0.000004930 10 1 0.000008882 -0.000020543 -0.000000437 11 1 0.000000442 0.000002466 -0.000008645 12 1 0.000003460 0.000006452 -0.000018744 13 1 0.000002117 -0.000002221 -0.000004274 14 1 -0.000009849 -0.000005146 0.000011137 15 6 -0.000002262 -0.000005253 -0.000002894 16 6 0.000021516 -0.000080099 0.000004961 17 6 -0.000012889 -0.000002398 -0.000020345 18 6 -0.000017782 0.000029857 -0.000019967 19 8 0.000012194 0.000004731 0.000007777 20 1 -0.000000632 0.000012937 0.000004206 21 1 -0.000003723 0.000016545 -0.000000303 22 8 0.000000523 0.000000363 -0.000001587 23 8 -0.000001499 0.000002192 0.000003953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080099 RMS 0.000019401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058370 RMS 0.000010228 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 36 37 38 39 40 41 42 44 45 46 47 48 50 51 52 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 --- -0.08329 0.00084 0.00198 0.00857 0.00923 Eigenvalues --- 0.01102 0.01250 0.01319 0.01633 0.01750 Eigenvalues --- 0.01866 0.02357 0.02538 0.02884 0.03038 Eigenvalues --- 0.03313 0.03409 0.03550 0.04060 0.04346 Eigenvalues --- 0.04730 0.05142 0.05581 0.05722 0.06097 Eigenvalues --- 0.06237 0.07046 0.08819 0.09235 0.09718 Eigenvalues --- 0.10814 0.11150 0.11942 0.12554 0.15513 Eigenvalues --- 0.16447 0.17213 0.18640 0.22829 0.24204 Eigenvalues --- 0.26601 0.27911 0.29384 0.31108 0.32094 Eigenvalues --- 0.33091 0.33283 0.34661 0.35527 0.36433 Eigenvalues --- 0.37170 0.37709 0.38620 0.45788 0.48748 Eigenvalues --- 0.54298 0.58497 0.65467 0.67134 0.73861 Eigenvalues --- 0.89114 1.17764 1.18867 Eigenvectors required to have negative eigenvalues: R6 D43 D65 R17 D1 1 -0.46977 -0.19903 -0.19320 -0.18745 -0.18745 D45 D50 D11 D66 D41 1 -0.18251 0.18008 0.17878 -0.17072 -0.16740 RFO step: Lambda0=5.721152510D-10 Lambda=-1.08630428D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021137 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 -0.00002 0.00000 -0.00001 -0.00001 2.63246 R2 2.64043 0.00000 0.00000 -0.00003 -0.00003 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R4 2.81655 0.00005 0.00000 0.00019 0.00019 2.81674 R5 2.08323 -0.00002 0.00000 -0.00008 -0.00008 2.08316 R6 4.08641 0.00002 0.00000 0.00012 0.00012 4.08653 R7 2.87792 0.00003 0.00000 0.00006 0.00006 2.87798 R8 2.12108 0.00002 0.00000 0.00001 0.00001 2.12109 R9 2.12802 0.00001 0.00000 0.00002 0.00002 2.12804 R10 2.81664 0.00002 0.00000 0.00009 0.00009 2.81674 R11 2.12105 0.00002 0.00000 0.00003 0.00003 2.12108 R12 2.12808 -0.00001 0.00000 -0.00001 -0.00001 2.12807 R13 2.63253 -0.00003 0.00000 -0.00002 -0.00002 2.63250 R14 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R15 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R16 4.21539 0.00001 0.00000 0.00096 0.00096 4.21636 R17 4.21887 0.00000 0.00000 -0.00072 -0.00072 4.21816 R18 2.81426 0.00000 0.00000 0.00001 0.00001 2.81426 R19 2.66254 0.00001 0.00000 0.00002 0.00002 2.66256 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.66155 0.00006 0.00000 0.00009 0.00009 2.66164 R22 2.06537 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R23 2.81421 0.00002 0.00000 0.00003 0.00003 2.81424 R24 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R25 2.66257 0.00000 0.00000 -0.00001 -0.00001 2.66256 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06329 0.00000 0.00000 0.00003 0.00003 2.06332 A2 2.10719 -0.00001 0.00000 -0.00005 -0.00005 2.10714 A3 2.10007 0.00000 0.00000 0.00004 0.00004 2.10011 A4 2.09323 0.00000 0.00000 -0.00013 -0.00013 2.09310 A5 2.09402 -0.00001 0.00000 -0.00016 -0.00016 2.09386 A6 1.68867 0.00000 0.00000 -0.00005 -0.00005 1.68862 A7 2.02882 0.00001 0.00000 0.00027 0.00027 2.02910 A8 1.65488 -0.00001 0.00000 0.00012 0.00012 1.65500 A9 1.71122 0.00000 0.00000 -0.00004 -0.00004 1.71118 A10 1.98200 -0.00001 0.00000 0.00000 0.00000 1.98200 A11 1.92121 -0.00001 0.00000 0.00001 0.00001 1.92122 A12 1.87560 0.00000 0.00000 -0.00012 -0.00012 1.87548 A13 1.91877 0.00001 0.00000 0.00011 0.00011 1.91888 A14 1.90392 0.00000 0.00000 -0.00012 -0.00012 1.90380 A15 1.85764 0.00000 0.00000 0.00012 0.00012 1.85777 A16 1.98203 -0.00001 0.00000 0.00000 0.00000 1.98202 A17 1.91873 0.00001 0.00000 0.00014 0.00014 1.91886 A18 1.90384 0.00000 0.00000 -0.00008 -0.00008 1.90377 A19 1.92135 0.00000 0.00000 -0.00007 -0.00007 1.92128 A20 1.87545 0.00000 0.00000 -0.00003 -0.00003 1.87542 A21 1.85775 0.00000 0.00000 0.00004 0.00004 1.85778 A22 2.09297 0.00001 0.00000 0.00004 0.00004 2.09301 A23 2.02902 0.00000 0.00000 0.00002 0.00002 2.02903 A24 2.09390 0.00000 0.00000 0.00002 0.00002 2.09391 A25 2.06320 0.00001 0.00000 0.00006 0.00006 2.06326 A26 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A27 2.10722 -0.00001 0.00000 -0.00005 -0.00005 2.10717 A28 1.74512 0.00000 0.00000 -0.00043 -0.00043 1.74469 A29 1.74394 0.00001 0.00000 0.00027 0.00027 1.74421 A30 1.90271 0.00000 0.00000 0.00002 0.00002 1.90273 A31 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A32 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A33 1.86753 -0.00001 0.00000 -0.00008 -0.00008 1.86744 A34 2.10313 0.00001 0.00000 0.00015 0.00015 2.10329 A35 2.20181 0.00001 0.00000 -0.00014 -0.00014 2.20167 A36 1.87745 0.00001 0.00000 0.00005 0.00005 1.87751 A37 1.74560 0.00000 0.00000 0.00011 0.00011 1.74571 A38 1.54693 -0.00001 0.00000 -0.00023 -0.00023 1.54670 A39 1.86744 0.00001 0.00000 0.00008 0.00008 1.86752 A40 2.20165 0.00000 0.00000 0.00005 0.00005 2.20169 A41 2.10339 0.00000 0.00000 -0.00009 -0.00009 2.10331 A42 1.90278 -0.00002 0.00000 -0.00008 -0.00008 1.90270 A43 2.35200 0.00001 0.00000 0.00004 0.00004 2.35205 A44 2.02836 0.00001 0.00000 0.00004 0.00004 2.02840 A45 1.88428 0.00002 0.00000 0.00006 0.00006 1.88434 A46 1.82544 0.00000 0.00000 0.00003 0.00003 1.82548 A47 1.82542 0.00001 0.00000 0.00024 0.00024 1.82565 D1 -0.58741 0.00000 0.00000 -0.00011 -0.00011 -0.58752 D2 2.95385 -0.00001 0.00000 -0.00014 -0.00014 2.95370 D3 1.14993 -0.00001 0.00000 -0.00003 -0.00003 1.14990 D4 2.72379 0.00000 0.00000 -0.00024 -0.00024 2.72355 D5 -0.01814 0.00000 0.00000 -0.00027 -0.00027 -0.01841 D6 -1.82206 0.00000 0.00000 -0.00015 -0.00015 -1.82221 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -2.97285 0.00001 0.00000 0.00007 0.00007 -2.97278 D9 2.97267 0.00000 0.00000 0.00011 0.00011 2.97277 D10 -0.00014 0.00000 0.00000 0.00018 0.00018 0.00004 D11 0.56141 0.00000 0.00000 0.00039 0.00039 0.56180 D12 2.72111 0.00000 0.00000 0.00054 0.00054 2.72165 D13 -1.54592 0.00000 0.00000 0.00062 0.00062 -1.54530 D14 -2.96542 0.00000 0.00000 0.00032 0.00032 -2.96510 D15 -0.80572 0.00000 0.00000 0.00047 0.00047 -0.80525 D16 1.21043 0.00000 0.00000 0.00056 0.00056 1.21099 D17 -1.19516 0.00000 0.00000 0.00039 0.00039 -1.19476 D18 0.96454 0.00001 0.00000 0.00054 0.00054 0.96509 D19 2.98069 0.00001 0.00000 0.00063 0.00063 2.98132 D20 -1.00386 0.00000 0.00000 0.00000 0.00000 -1.00385 D21 0.94302 0.00000 0.00000 0.00016 0.00016 0.94317 D22 3.05082 0.00000 0.00000 0.00003 0.00003 3.05085 D23 1.10706 -0.00001 0.00000 -0.00011 -0.00011 1.10695 D24 3.05393 0.00000 0.00000 0.00004 0.00004 3.05398 D25 -1.12146 0.00000 0.00000 -0.00008 -0.00008 -1.12154 D26 -3.12726 0.00000 0.00000 0.00019 0.00019 -3.12707 D27 -1.18038 0.00001 0.00000 0.00034 0.00034 -1.18004 D28 0.92742 0.00001 0.00000 0.00022 0.00022 0.92763 D29 0.00084 0.00000 0.00000 -0.00052 -0.00052 0.00032 D30 2.16205 0.00000 0.00000 -0.00051 -0.00051 2.16153 D31 -2.09024 0.00000 0.00000 -0.00043 -0.00043 -2.09067 D32 -2.16018 0.00000 0.00000 -0.00062 -0.00062 -2.16080 D33 0.00102 0.00000 0.00000 -0.00061 -0.00061 0.00041 D34 2.03191 0.00000 0.00000 -0.00053 -0.00053 2.03139 D35 2.09216 -0.00001 0.00000 -0.00076 -0.00076 2.09140 D36 -2.02983 0.00000 0.00000 -0.00075 -0.00075 -2.03057 D37 0.00107 0.00000 0.00000 -0.00067 -0.00067 0.00040 D38 -0.58954 0.00000 0.00000 -0.00032 -0.00032 -0.58986 D39 1.60648 -0.00001 0.00000 -0.00023 -0.00023 1.60625 D40 -2.61699 0.00000 0.00000 -0.00025 -0.00025 -2.61724 D41 -0.56276 0.00001 0.00000 0.00043 0.00043 -0.56233 D42 2.96462 0.00000 0.00000 0.00022 0.00022 2.96484 D43 -2.72253 0.00000 0.00000 0.00030 0.00030 -2.72223 D44 0.80485 -0.00001 0.00000 0.00010 0.00010 0.80494 D45 1.54439 0.00000 0.00000 0.00031 0.00031 1.54470 D46 -1.21142 -0.00001 0.00000 0.00010 0.00010 -1.21132 D47 -1.60600 0.00000 0.00000 -0.00008 -0.00008 -1.60608 D48 0.59013 0.00000 0.00000 -0.00004 -0.00004 0.59009 D49 2.61754 0.00000 0.00000 -0.00009 -0.00009 2.61745 D50 0.58787 0.00000 0.00000 -0.00012 -0.00012 0.58775 D51 -2.72322 0.00000 0.00000 -0.00019 -0.00019 -2.72341 D52 -2.95388 0.00001 0.00000 0.00009 0.00009 -2.95379 D53 0.01821 0.00001 0.00000 0.00002 0.00002 0.01824 D54 -0.35173 0.00000 0.00000 0.00026 0.00026 -0.35148 D55 0.35144 -0.00002 0.00000 -0.00010 -0.00010 0.35134 D56 -0.00576 0.00000 0.00000 0.00009 0.00009 -0.00567 D57 -2.68749 0.00000 0.00000 0.00027 0.00027 -2.68722 D58 3.12555 0.00000 0.00000 0.00017 0.00017 3.12572 D59 0.44381 0.00000 0.00000 0.00035 0.00035 0.44416 D60 0.00928 0.00000 0.00000 -0.00005 -0.00005 0.00924 D61 -3.12417 0.00000 0.00000 -0.00011 -0.00011 -3.12428 D62 1.86253 0.00000 0.00000 0.00009 0.00009 1.86262 D63 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D64 -2.64821 0.00000 0.00000 -0.00016 -0.00016 -2.64837 D65 -1.77245 0.00001 0.00000 -0.00001 -0.00001 -1.77245 D66 2.64829 0.00000 0.00000 -0.00019 -0.00019 2.64810 D67 0.00000 0.00000 0.00000 -0.00025 -0.00025 -0.00025 D68 -2.43685 0.00000 0.00000 -0.00013 -0.00013 -2.43697 D69 1.25823 0.00000 0.00000 0.00005 0.00005 1.25828 D70 -1.94905 -0.00001 0.00000 -0.00006 -0.00006 -1.94911 D71 1.20266 -0.00001 0.00000 -0.00005 -0.00005 1.20261 D72 0.00563 0.00000 0.00000 0.00007 0.00007 0.00570 D73 -3.12585 0.00000 0.00000 0.00008 0.00008 -3.12576 D74 2.68730 0.00000 0.00000 0.00017 0.00017 2.68747 D75 -0.44417 0.00000 0.00000 0.00018 0.00018 -0.44399 D76 0.67720 0.00001 0.00000 -0.00007 -0.00007 0.67713 D77 -1.25810 0.00001 0.00000 0.00003 0.00003 -1.25807 D78 2.43698 0.00000 0.00000 -0.00009 -0.00009 2.43689 D79 -0.00924 0.00000 0.00000 -0.00001 -0.00001 -0.00925 D80 3.12435 0.00000 0.00000 -0.00002 -0.00002 3.12433 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-5.402948D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5229 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1224 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1261 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1024 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R16 R(7,21) 2.2307 -DE/DX = 0.0 ! ! R17 R(10,20) 2.2325 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R19 R(15,19) 1.409 -DE/DX = 0.0 ! ! R20 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4084 -DE/DX = 0.0001 ! ! R22 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R25 R(18,19) 1.409 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2177 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.7332 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.325 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9332 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9783 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.7535 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.243 -DE/DX = 0.0 ! ! A8 A(3,2,17) 94.8174 -DE/DX = 0.0 ! ! A9 A(8,2,17) 98.0456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5601 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0772 -DE/DX = 0.0 ! ! A12 A(2,3,14) 107.464 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.9374 -DE/DX = 0.0 ! ! A14 A(4,3,14) 109.0868 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.435 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5617 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.9349 -DE/DX = 0.0 ! ! A18 A(3,4,11) 109.0822 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0852 -DE/DX = 0.0 ! ! A20 A(5,4,11) 107.4554 -DE/DX = 0.0 ! ! A21 A(10,4,11) 106.441 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.9181 -DE/DX = 0.0 ! ! A23 A(4,5,12) 116.254 -DE/DX = 0.0 ! ! A24 A(6,5,12) 119.9715 -DE/DX = 0.0 ! ! A25 A(1,6,5) 118.2128 -DE/DX = 0.0 ! ! A26 A(1,6,13) 120.3293 -DE/DX = 0.0 ! ! A27 A(5,6,13) 120.7347 -DE/DX = 0.0 ! ! A28 A(3,7,21) 99.9878 -DE/DX = 0.0 ! ! A29 A(4,10,20) 99.9204 -DE/DX = 0.0 ! ! A30 A(16,15,19) 109.0172 -DE/DX = 0.0 ! ! A31 A(16,15,23) 134.7615 -DE/DX = 0.0 ! ! A32 A(19,15,23) 116.2191 -DE/DX = 0.0 ! ! A33 A(15,16,17) 107.0014 -DE/DX = 0.0 ! ! A34 A(15,16,20) 120.5007 -DE/DX = 0.0 ! ! A35 A(17,16,20) 126.1545 -DE/DX = 0.0 ! ! A36 A(2,17,16) 107.5701 -DE/DX = 0.0 ! ! A37 A(2,17,18) 100.0154 -DE/DX = 0.0 ! ! A38 A(2,17,21) 88.6325 -DE/DX = 0.0 ! ! A39 A(16,17,18) 106.9962 -DE/DX = 0.0 ! ! A40 A(16,17,21) 126.145 -DE/DX = 0.0 ! ! A41 A(18,17,21) 120.5155 -DE/DX = 0.0 ! ! A42 A(17,18,19) 109.0213 -DE/DX = 0.0 ! ! A43 A(17,18,22) 134.7599 -DE/DX = 0.0 ! ! A44 A(19,18,22) 116.2167 -DE/DX = 0.0 ! ! A45 A(15,19,18) 107.9611 -DE/DX = 0.0 ! ! A46 A(10,20,16) 104.5902 -DE/DX = 0.0 ! ! A47 A(7,21,17) 104.5888 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.6561 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.2429 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.8859 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 156.0615 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -1.0395 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) -104.3965 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0023 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -170.3316 -DE/DX = 0.0 ! ! D9 D(9,1,6,5) 170.3212 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) -0.0081 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 32.1666 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 155.9083 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -88.5747 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -169.9061 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -46.1644 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 69.3525 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -68.4775 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) 55.2642 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) 170.7812 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -57.5168 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 54.031 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) 174.7988 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) 63.4298 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 174.9775 -DE/DX = 0.0 ! ! D25 D(3,2,17,21) -64.2547 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) -179.1786 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -67.6308 -DE/DX = 0.0 ! ! D28 D(8,2,17,21) 53.137 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0484 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 123.8761 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -119.7621 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) -123.7694 -DE/DX = 0.0 ! ! D33 D(7,3,4,10) 0.0582 -DE/DX = 0.0 ! ! D34 D(7,3,4,11) 116.4201 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 119.8719 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.3004 -DE/DX = 0.0 ! ! D37 D(14,3,4,11) 0.0614 -DE/DX = 0.0 ! ! D38 D(2,3,7,21) -33.7782 -DE/DX = 0.0 ! ! D39 D(4,3,7,21) 92.0447 -DE/DX = 0.0 ! ! D40 D(14,3,7,21) -149.9427 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -32.2437 -DE/DX = 0.0 ! ! D42 D(3,4,5,12) 169.8601 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -155.9896 -DE/DX = 0.0 ! ! D44 D(10,4,5,12) 46.1142 -DE/DX = 0.0 ! ! D45 D(11,4,5,6) 88.4869 -DE/DX = 0.0 ! ! D46 D(11,4,5,12) -69.4093 -DE/DX = 0.0 ! ! D47 D(3,4,10,20) -92.0169 -DE/DX = 0.0 ! ! D48 D(5,4,10,20) 33.8121 -DE/DX = 0.0 ! ! D49 D(11,4,10,20) 149.9738 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) 33.6825 -DE/DX = 0.0 ! ! D51 D(4,5,6,13) -156.029 -DE/DX = 0.0 ! ! D52 D(12,5,6,1) -169.2449 -DE/DX = 0.0 ! ! D53 D(12,5,6,13) 1.0436 -DE/DX = 0.0 ! ! D54 D(3,7,21,17) -20.1528 -DE/DX = 0.0 ! ! D55 D(4,10,20,16) 20.1359 -DE/DX = 0.0 ! ! D56 D(19,15,16,17) -0.3301 -DE/DX = 0.0 ! ! D57 D(19,15,16,20) -153.9821 -DE/DX = 0.0 ! ! D58 D(23,15,16,17) 179.0806 -DE/DX = 0.0 ! ! D59 D(23,15,16,20) 25.4285 -DE/DX = 0.0 ! ! D60 D(16,15,19,18) 0.532 -DE/DX = 0.0 ! ! D61 D(23,15,19,18) -179.0016 -DE/DX = 0.0 ! ! D62 D(15,16,17,2) 106.7152 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 0.0045 -DE/DX = 0.0 ! ! D64 D(15,16,17,21) -151.7313 -DE/DX = 0.0 ! ! D65 D(20,16,17,2) -101.5537 -DE/DX = 0.0 ! ! D66 D(20,16,17,18) 151.7356 -DE/DX = 0.0 ! ! D67 D(20,16,17,21) -0.0002 -DE/DX = 0.0 ! ! D68 D(15,16,20,10) -139.621 -DE/DX = 0.0 ! ! D69 D(17,16,20,10) 72.0911 -DE/DX = 0.0 ! ! D70 D(2,17,18,19) -111.6725 -DE/DX = 0.0 ! ! D71 D(2,17,18,22) 68.9073 -DE/DX = 0.0 ! ! D72 D(16,17,18,19) 0.3224 -DE/DX = 0.0 ! ! D73 D(16,17,18,22) -179.0978 -DE/DX = 0.0 ! ! D74 D(21,17,18,19) 153.9711 -DE/DX = 0.0 ! ! D75 D(21,17,18,22) -25.4492 -DE/DX = 0.0 ! ! D76 D(2,17,21,7) 38.801 -DE/DX = 0.0 ! ! D77 D(16,17,21,7) -72.084 -DE/DX = 0.0 ! ! D78 D(18,17,21,7) 139.629 -DE/DX = 0.0 ! ! D79 D(17,18,19,15) -0.5291 -DE/DX = 0.0 ! ! D80 D(22,18,19,15) 179.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595148 2.411096 0.686410 2 6 0 0.644411 3.046381 0.664771 3 6 0 1.739712 2.570439 1.556539 4 6 0 1.703469 1.070551 1.817955 5 6 0 0.580463 0.372784 1.129787 6 6 0 -0.628110 1.034893 0.925794 7 1 0 2.736844 2.860756 1.130763 8 1 0 0.724450 4.085874 0.306536 9 1 0 -1.504530 2.941141 0.364739 10 1 0 2.682762 0.607184 1.524558 11 1 0 1.585059 0.892293 2.923567 12 1 0 0.609164 -0.729125 1.144058 13 1 0 -1.563698 0.470212 0.794688 14 1 0 1.639968 3.117417 2.535807 15 6 0 0.253502 0.114803 -1.670487 16 6 0 1.372453 0.670878 -0.860201 17 6 0 1.405873 2.058090 -1.101464 18 6 0 0.307500 2.359666 -2.060832 19 8 0 -0.369229 1.164354 -2.374620 20 1 0 2.224345 0.043313 -0.586391 21 1 0 2.288442 2.700534 -1.048514 22 8 0 -0.100969 3.370549 -2.609521 23 8 0 -0.205971 -1.001742 -1.849371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.496816 1.490456 0.000000 4 C 2.891556 2.520981 1.522930 0.000000 5 C 2.394444 2.714490 2.521044 1.490502 0.000000 6 C 1.397256 2.394478 2.891768 2.496695 1.393073 7 H 3.391432 2.151716 1.122426 2.178286 3.292413 8 H 2.165762 1.102399 2.211292 3.512128 3.805984 9 H 1.100634 2.172335 3.476049 3.987757 3.395431 10 H 3.834226 3.292992 2.178242 1.122411 2.151848 11 H 3.473461 3.259919 2.169990 1.126132 2.120554 12 H 3.394230 3.805970 3.512179 2.211442 1.102375 13 H 2.171829 3.395478 3.987968 3.475898 2.172374 14 H 2.985783 2.120603 1.126099 2.170025 3.260745 15 C 3.398254 3.768341 4.318873 3.896805 2.831076 16 C 3.048248 2.915236 3.095778 2.727972 2.162443 17 C 2.706509 2.162436 2.727440 3.096256 2.915482 18 C 2.892190 2.830901 3.896285 4.319206 3.768589 19 O 3.312901 3.715830 4.677470 4.677881 3.716096 20 H 3.895633 3.616630 3.348639 2.665972 2.399200 21 H 3.377695 2.399540 2.665395 3.348982 3.616712 22 O 3.468130 3.373672 4.624321 5.305520 4.840803 23 O 4.269556 4.840596 5.305317 4.624894 3.373897 6 7 8 9 10 6 C 0.000000 7 H 3.833888 0.000000 8 H 3.394316 2.495996 0.000000 9 H 2.171791 4.310743 2.506422 0.000000 10 H 3.391656 2.288359 4.173710 4.932135 0.000000 11 H 2.984887 2.900966 4.217637 4.504546 1.800963 12 H 2.165698 4.173062 4.888656 4.306494 2.496059 13 H 1.100626 4.931765 4.306614 2.508754 4.310904 14 H 3.474655 1.800878 2.597254 3.825242 2.900227 15 C 2.892141 4.642655 4.460922 3.901411 4.043767 16 C 2.706388 3.258997 3.666522 3.864143 2.721772 17 C 3.048572 2.720035 2.560998 3.376384 3.260608 18 C 3.398577 4.042163 2.959405 3.083011 4.644146 19 O 3.313082 4.981283 4.113395 3.456872 4.982838 20 H 3.377341 3.339050 4.403329 4.817318 2.232532 21 H 3.895963 2.230691 2.490261 4.054850 3.340405 22 O 4.269850 4.722584 3.113904 3.316715 5.698768 23 O 3.468087 5.697390 5.603344 4.704770 4.724068 11 12 13 14 15 11 H 0.000000 12 H 2.597695 0.000000 13 H 3.824257 2.506351 0.000000 14 H 2.259326 4.218461 4.505848 0.000000 15 C 4.845912 2.959792 3.083118 5.350784 0.000000 16 C 3.796199 2.561186 3.376374 4.194042 1.489240 17 C 4.194289 3.666835 3.864595 3.795618 2.329831 18 C 5.350661 4.461272 3.901975 4.845488 2.279188 19 O 5.653675 4.113831 3.457325 5.653638 1.408955 20 H 3.667323 2.489964 4.054489 4.420377 2.250466 21 H 4.420623 4.403397 4.817749 3.666288 3.348707 22 O 6.292814 5.603657 4.705334 5.437770 3.406952 23 O 5.438391 3.114383 3.316793 6.293231 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408432 0.000000 18 C 2.329731 1.489214 0.000000 19 O 2.360178 2.360229 1.408970 0.000000 20 H 1.092945 2.234842 3.348695 3.343818 0.000000 21 H 2.234726 1.092917 2.250580 3.343894 2.697868 22 O 3.538265 2.503469 1.220570 2.234825 4.535487 23 O 2.503506 3.538358 3.406968 2.234840 2.931501 21 22 23 21 H 0.000000 22 O 2.931714 0.000000 23 O 4.535452 4.439120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845960 0.698353 1.436189 2 6 0 1.303313 1.357224 0.297208 3 6 0 2.401331 0.761764 -0.515961 4 6 0 2.401927 -0.761166 -0.515699 5 6 0 1.303670 -1.357266 0.296762 6 6 0 0.846151 -0.698903 1.436010 7 1 0 2.351213 1.144303 -1.569997 8 1 0 1.153351 2.444310 0.192134 9 1 0 0.348690 1.253898 2.245812 10 1 0 2.353180 -1.144055 -1.569656 11 1 0 3.376524 -1.128871 -0.087764 12 1 0 1.154007 -2.444346 0.191462 13 1 0 0.349171 -1.254856 2.245519 14 1 0 3.376042 1.130454 -0.089222 15 6 0 -1.466879 -1.139626 -0.243315 16 6 0 -0.277244 -0.704092 -1.026203 17 6 0 -0.277343 0.704340 -1.026197 18 6 0 -1.466990 1.139561 -0.243202 19 8 0 -2.154849 -0.000098 0.218560 20 1 0 0.142300 -1.348858 -1.802598 21 1 0 0.142153 1.349010 -1.802657 22 8 0 -1.949528 2.219476 0.058017 23 8 0 -1.949373 -2.219644 0.057599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577945 0.8581245 0.6509787 ********************************************************************** 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 -- -1.55277 -1.45887 -1.44114 -1.36646 -1.22988 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68081 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083440 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150334 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 0.909921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847284 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909901 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861285 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 0.847281 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678891 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 6.258650 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826722 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265267 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken charges: 1 1 C -0.150352 2 C -0.083425 3 C -0.140044 4 C -0.140046 5 C -0.083440 6 C -0.150334 7 H 0.090079 8 H 0.138718 9 H 0.152716 10 H 0.090099 11 H 0.099386 12 H 0.138715 13 H 0.152719 14 H 0.099384 15 C 0.321100 16 C -0.206872 17 C -0.206879 18 C 0.321109 19 O -0.258650 20 H 0.173267 21 H 0.173278 22 O -0.265267 23 O -0.265260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002364 2 C 0.055292 3 C 0.049418 4 C 0.049439 5 C 0.055275 6 C 0.002385 15 C 0.321100 16 C -0.033605 17 C -0.033601 18 C 0.321109 19 O -0.258650 22 O -0.265267 23 O -0.265260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0001 Z= -1.9278 Tot= 6.1660 N-N= 4.686248389088D+02 E-N=-8.394527875733D+02 KE=-4.711717814147D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RAM1|ZDO|C10H10O3|HJW13|17-Nov-2015 |0||# opt=(calcfc,ts,noeigen) freq=noraman am1 geom=connectivity integ ral=grid=ultrafine||Title Card Required||0,1|C,-0.5951480061,2.4110958 719,0.6864103496|C,0.6444105523,3.0463814427,0.6647712581|C,1.73971244 61,2.570438688,1.5565394869|C,1.7034694614,1.0705508116,1.8179553757|C ,0.580463429,0.3727835385,1.1297870771|C,-0.6281100151,1.0348931341,0. 9257938931|H,2.7368438531,2.8607556565,1.1307630367|H,0.7244495177,4.0 858742187,0.3065362658|H,-1.5045298035,2.9411407658,0.3647385728|H,2.6 827623061,0.6071836199,1.5245580439|H,1.585058687,0.8922927942,2.92356 6993|H,0.609164167,-0.7291254612,1.1440577882|H,-1.5636975114,0.470211 857,0.7946876759|H,1.6399675145,3.1174174287,2.5358071622|C,0.25350197 73,0.1148025233,-1.6704865264|C,1.3724533289,0.670878129,-0.8602007684 |C,1.4058728086,2.0580898385,-1.1014635622|C,0.3074999617,2.3596656037 ,-2.0608322347|O,-0.3692292262,1.1643535624,-2.3746198728|H,2.22434462 41,0.0433133199,-0.5863905823|H,2.288441772,2.7005343571,-1.0485136023 |O,-0.1009689569,3.3705491318,-2.6095210821|O,-0.2059713975,-1.0017423 222,-1.8493710077||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515047|RM SD=5.703e-009|RMSF=1.940e-005|Dipole=1.4258078,0.3027749,1.9391686|PG= C01 [X(C10H10O3)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 12:42:11 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_da2endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5951480061,2.4110958719,0.6864103496 C,0,0.6444105523,3.0463814427,0.6647712581 C,0,1.7397124461,2.570438688,1.5565394869 C,0,1.7034694614,1.0705508116,1.8179553757 C,0,0.580463429,0.3727835385,1.1297870771 C,0,-0.6281100151,1.0348931341,0.9257938931 H,0,2.7368438531,2.8607556565,1.1307630367 H,0,0.7244495177,4.0858742187,0.3065362658 H,0,-1.5045298035,2.9411407658,0.3647385728 H,0,2.6827623061,0.6071836199,1.5245580439 H,0,1.585058687,0.8922927942,2.923566993 H,0,0.609164167,-0.7291254612,1.1440577882 H,0,-1.5636975114,0.470211857,0.7946876759 H,0,1.6399675145,3.1174174287,2.5358071622 C,0,0.2535019773,0.1148025233,-1.6704865264 C,0,1.3724533289,0.670878129,-0.8602007684 C,0,1.4058728086,2.0580898385,-1.1014635622 C,0,0.3074999617,2.3596656037,-2.0608322347 O,0,-0.3692292262,1.1643535624,-2.3746198728 H,0,2.2243446241,0.0433133199,-0.5863905823 H,0,2.288441772,2.7005343571,-1.0485136023 O,0,-0.1009689569,3.3705491318,-2.6095210821 O,0,-0.2059713975,-1.0017423222,-1.8493710077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5229 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(7,21) 2.2307 calculate D2E/DX2 analytically ! ! R17 R(10,20) 2.2325 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4084 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2177 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.7332 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.325 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9332 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9783 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.7535 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.243 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 94.8174 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 98.0456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5601 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 110.0772 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 107.464 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.9374 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 109.0868 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 106.435 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5617 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.9349 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 109.0822 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.0852 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 107.4554 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 106.441 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.9181 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 116.254 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 119.9715 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 118.2128 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 120.3293 calculate D2E/DX2 analytically ! ! A27 A(5,6,13) 120.7347 calculate D2E/DX2 analytically ! ! A28 A(3,7,21) 99.9878 calculate D2E/DX2 analytically ! ! A29 A(4,10,20) 99.9204 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 109.0172 calculate D2E/DX2 analytically ! ! A31 A(16,15,23) 134.7615 calculate D2E/DX2 analytically ! ! A32 A(19,15,23) 116.2191 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 107.0014 calculate D2E/DX2 analytically ! ! A34 A(15,16,20) 120.5007 calculate D2E/DX2 analytically ! ! A35 A(17,16,20) 126.1545 calculate D2E/DX2 analytically ! ! A36 A(2,17,16) 107.5701 calculate D2E/DX2 analytically ! ! A37 A(2,17,18) 100.0154 calculate D2E/DX2 analytically ! ! A38 A(2,17,21) 88.6325 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 106.9962 calculate D2E/DX2 analytically ! ! A40 A(16,17,21) 126.145 calculate D2E/DX2 analytically ! ! A41 A(18,17,21) 120.5155 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 109.0213 calculate D2E/DX2 analytically ! ! A43 A(17,18,22) 134.7599 calculate D2E/DX2 analytically ! ! A44 A(19,18,22) 116.2167 calculate D2E/DX2 analytically ! ! A45 A(15,19,18) 107.9611 calculate D2E/DX2 analytically ! ! A46 A(10,20,16) 104.5902 calculate D2E/DX2 analytically ! ! A47 A(7,21,17) 104.5888 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.6561 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.2429 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 65.8859 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 156.0615 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -1.0395 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,17) -104.3965 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0023 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -170.3316 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) 170.3212 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) -0.0081 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 32.1666 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 155.9083 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -88.5747 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -169.9061 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -46.1644 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 69.3525 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -68.4775 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) 55.2642 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) 170.7812 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) -57.5168 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 54.031 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) 174.7988 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,16) 63.4298 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,18) 174.9775 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,21) -64.2547 calculate D2E/DX2 analytically ! ! D26 D(8,2,17,16) -179.1786 calculate D2E/DX2 analytically ! ! D27 D(8,2,17,18) -67.6308 calculate D2E/DX2 analytically ! ! D28 D(8,2,17,21) 53.137 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0484 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 123.8761 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -119.7621 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) -123.7694 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,10) 0.0582 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,11) 116.4201 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 119.8719 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.3004 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,11) 0.0614 calculate D2E/DX2 analytically ! ! D38 D(2,3,7,21) -33.7782 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,21) 92.0447 calculate D2E/DX2 analytically ! ! D40 D(14,3,7,21) -149.9427 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -32.2437 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,12) 169.8601 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,6) -155.9896 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,12) 46.1142 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 88.4869 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,12) -69.4093 calculate D2E/DX2 analytically ! ! D47 D(3,4,10,20) -92.0169 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,20) 33.8121 calculate D2E/DX2 analytically ! ! D49 D(11,4,10,20) 149.9738 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) 33.6825 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,13) -156.029 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,1) -169.2449 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,13) 1.0436 calculate D2E/DX2 analytically ! ! D54 D(3,7,21,17) -20.1528 calculate D2E/DX2 analytically ! ! D55 D(4,10,20,16) 20.1359 calculate D2E/DX2 analytically ! ! D56 D(19,15,16,17) -0.3301 calculate D2E/DX2 analytically ! ! D57 D(19,15,16,20) -153.9821 calculate D2E/DX2 analytically ! ! D58 D(23,15,16,17) 179.0806 calculate D2E/DX2 analytically ! ! D59 D(23,15,16,20) 25.4285 calculate D2E/DX2 analytically ! ! D60 D(16,15,19,18) 0.532 calculate D2E/DX2 analytically ! ! D61 D(23,15,19,18) -179.0016 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,2) 106.7152 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) 0.0045 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,21) -151.7313 calculate D2E/DX2 analytically ! ! D65 D(20,16,17,2) -101.5537 calculate D2E/DX2 analytically ! ! D66 D(20,16,17,18) 151.7356 calculate D2E/DX2 analytically ! ! D67 D(20,16,17,21) -0.0002 calculate D2E/DX2 analytically ! ! D68 D(15,16,20,10) -139.621 calculate D2E/DX2 analytically ! ! D69 D(17,16,20,10) 72.0911 calculate D2E/DX2 analytically ! ! D70 D(2,17,18,19) -111.6725 calculate D2E/DX2 analytically ! ! D71 D(2,17,18,22) 68.9073 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,19) 0.3224 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,22) -179.0978 calculate D2E/DX2 analytically ! ! D74 D(21,17,18,19) 153.9711 calculate D2E/DX2 analytically ! ! D75 D(21,17,18,22) -25.4492 calculate D2E/DX2 analytically ! ! D76 D(2,17,21,7) 38.801 calculate D2E/DX2 analytically ! ! D77 D(16,17,21,7) -72.084 calculate D2E/DX2 analytically ! ! D78 D(18,17,21,7) 139.629 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,15) -0.5291 calculate D2E/DX2 analytically ! ! D80 D(22,18,19,15) 179.012 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 -0.595148 2.411096 0.686410 2 6 0 0.644411 3.046381 0.664771 3 6 0 1.739712 2.570439 1.556539 4 6 0 1.703469 1.070551 1.817955 5 6 0 0.580463 0.372784 1.129787 6 6 0 -0.628110 1.034893 0.925794 7 1 0 2.736844 2.860756 1.130763 8 1 0 0.724450 4.085874 0.306536 9 1 0 -1.504530 2.941141 0.364739 10 1 0 2.682762 0.607184 1.524558 11 1 0 1.585059 0.892293 2.923567 12 1 0 0.609164 -0.729125 1.144058 13 1 0 -1.563698 0.470212 0.794688 14 1 0 1.639968 3.117417 2.535807 15 6 0 0.253502 0.114803 -1.670487 16 6 0 1.372453 0.670878 -0.860201 17 6 0 1.405873 2.058090 -1.101464 18 6 0 0.307500 2.359666 -2.060832 19 8 0 -0.369229 1.164354 -2.374620 20 1 0 2.224345 0.043313 -0.586391 21 1 0 2.288442 2.700534 -1.048514 22 8 0 -0.100969 3.370549 -2.609521 23 8 0 -0.205971 -1.001742 -1.849371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.496816 1.490456 0.000000 4 C 2.891556 2.520981 1.522930 0.000000 5 C 2.394444 2.714490 2.521044 1.490502 0.000000 6 C 1.397256 2.394478 2.891768 2.496695 1.393073 7 H 3.391432 2.151716 1.122426 2.178286 3.292413 8 H 2.165762 1.102399 2.211292 3.512128 3.805984 9 H 1.100634 2.172335 3.476049 3.987757 3.395431 10 H 3.834226 3.292992 2.178242 1.122411 2.151848 11 H 3.473461 3.259919 2.169990 1.126132 2.120554 12 H 3.394230 3.805970 3.512179 2.211442 1.102375 13 H 2.171829 3.395478 3.987968 3.475898 2.172374 14 H 2.985783 2.120603 1.126099 2.170025 3.260745 15 C 3.398254 3.768341 4.318873 3.896805 2.831076 16 C 3.048248 2.915236 3.095778 2.727972 2.162443 17 C 2.706509 2.162436 2.727440 3.096256 2.915482 18 C 2.892190 2.830901 3.896285 4.319206 3.768589 19 O 3.312901 3.715830 4.677470 4.677881 3.716096 20 H 3.895633 3.616630 3.348639 2.665972 2.399200 21 H 3.377695 2.399540 2.665395 3.348982 3.616712 22 O 3.468130 3.373672 4.624321 5.305520 4.840803 23 O 4.269556 4.840596 5.305317 4.624894 3.373897 6 7 8 9 10 6 C 0.000000 7 H 3.833888 0.000000 8 H 3.394316 2.495996 0.000000 9 H 2.171791 4.310743 2.506422 0.000000 10 H 3.391656 2.288359 4.173710 4.932135 0.000000 11 H 2.984887 2.900966 4.217637 4.504546 1.800963 12 H 2.165698 4.173062 4.888656 4.306494 2.496059 13 H 1.100626 4.931765 4.306614 2.508754 4.310904 14 H 3.474655 1.800878 2.597254 3.825242 2.900227 15 C 2.892141 4.642655 4.460922 3.901411 4.043767 16 C 2.706388 3.258997 3.666522 3.864143 2.721772 17 C 3.048572 2.720035 2.560998 3.376384 3.260608 18 C 3.398577 4.042163 2.959405 3.083011 4.644146 19 O 3.313082 4.981283 4.113395 3.456872 4.982838 20 H 3.377341 3.339050 4.403329 4.817318 2.232532 21 H 3.895963 2.230691 2.490261 4.054850 3.340405 22 O 4.269850 4.722584 3.113904 3.316715 5.698768 23 O 3.468087 5.697390 5.603344 4.704770 4.724068 11 12 13 14 15 11 H 0.000000 12 H 2.597695 0.000000 13 H 3.824257 2.506351 0.000000 14 H 2.259326 4.218461 4.505848 0.000000 15 C 4.845912 2.959792 3.083118 5.350784 0.000000 16 C 3.796199 2.561186 3.376374 4.194042 1.489240 17 C 4.194289 3.666835 3.864595 3.795618 2.329831 18 C 5.350661 4.461272 3.901975 4.845488 2.279188 19 O 5.653675 4.113831 3.457325 5.653638 1.408955 20 H 3.667323 2.489964 4.054489 4.420377 2.250466 21 H 4.420623 4.403397 4.817749 3.666288 3.348707 22 O 6.292814 5.603657 4.705334 5.437770 3.406952 23 O 5.438391 3.114383 3.316793 6.293231 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408432 0.000000 18 C 2.329731 1.489214 0.000000 19 O 2.360178 2.360229 1.408970 0.000000 20 H 1.092945 2.234842 3.348695 3.343818 0.000000 21 H 2.234726 1.092917 2.250580 3.343894 2.697868 22 O 3.538265 2.503469 1.220570 2.234825 4.535487 23 O 2.503506 3.538358 3.406968 2.234840 2.931501 21 22 23 21 H 0.000000 22 O 2.931714 0.000000 23 O 4.535452 4.439120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845960 0.698353 1.436189 2 6 0 1.303313 1.357224 0.297208 3 6 0 2.401331 0.761764 -0.515961 4 6 0 2.401927 -0.761166 -0.515699 5 6 0 1.303670 -1.357266 0.296762 6 6 0 0.846151 -0.698903 1.436010 7 1 0 2.351213 1.144303 -1.569997 8 1 0 1.153351 2.444310 0.192134 9 1 0 0.348690 1.253898 2.245812 10 1 0 2.353180 -1.144055 -1.569656 11 1 0 3.376524 -1.128871 -0.087764 12 1 0 1.154007 -2.444346 0.191462 13 1 0 0.349171 -1.254856 2.245519 14 1 0 3.376042 1.130454 -0.089222 15 6 0 -1.466879 -1.139626 -0.243315 16 6 0 -0.277244 -0.704092 -1.026203 17 6 0 -0.277343 0.704340 -1.026197 18 6 0 -1.466990 1.139561 -0.243202 19 8 0 -2.154849 -0.000098 0.218560 20 1 0 0.142300 -1.348858 -1.802598 21 1 0 0.142153 1.349010 -1.802657 22 8 0 -1.949528 2.219476 0.058017 23 8 0 -1.949373 -2.219644 0.057599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577945 0.8581245 0.6509787 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 468.6248389088 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_da2endo.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) = -0.515047326689E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45887 -1.44114 -1.36646 -1.22988 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68081 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083440 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150334 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 0.909921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847284 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909901 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861285 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 0.847281 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678891 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 6.258650 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826722 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265267 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken charges: 1 1 C -0.150352 2 C -0.083425 3 C -0.140044 4 C -0.140046 5 C -0.083440 6 C -0.150334 7 H 0.090079 8 H 0.138718 9 H 0.152716 10 H 0.090099 11 H 0.099386 12 H 0.138715 13 H 0.152719 14 H 0.099384 15 C 0.321100 16 C -0.206872 17 C -0.206879 18 C 0.321109 19 O -0.258650 20 H 0.173267 21 H 0.173278 22 O -0.265267 23 O -0.265260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002364 2 C 0.055292 3 C 0.049418 4 C 0.049439 5 C 0.055275 6 C 0.002385 15 C 0.321100 16 C -0.033605 17 C -0.033601 18 C 0.321109 19 O -0.258650 22 O -0.265267 23 O -0.265260 APT charges: 1 1 C -0.189009 2 C -0.066560 3 C -0.041918 4 C -0.041919 5 C -0.066571 6 C -0.188964 7 H 0.036057 8 H 0.098187 9 H 0.147445 10 H 0.036090 11 H 0.050504 12 H 0.098166 13 H 0.147461 14 H 0.050518 15 C 1.114951 16 C -0.150565 17 C -0.150718 18 C 1.114970 19 O -0.809717 20 H 0.116787 21 H 0.116825 22 O -0.711012 23 O -0.711009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041564 2 C 0.031627 3 C 0.044658 4 C 0.044675 5 C 0.031595 6 C -0.041504 15 C 1.114951 16 C -0.033779 17 C -0.033893 18 C 1.114970 19 O -0.809717 22 O -0.711012 23 O -0.711009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0001 Z= -1.9278 Tot= 6.1660 N-N= 4.686248389088D+02 E-N=-8.394527875749D+02 KE=-4.711717814124D+01 Exact polarizability: 98.580 -0.005 121.596 0.845 -0.001 82.629 Approx polarizability: 66.318 -0.006 116.029 0.809 -0.001 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.2592 -2.8547 -2.0979 -1.8925 -0.0104 0.3145 Low frequencies --- 0.3749 62.3360 111.7281 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5164020 23.6027575 8.9871815 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.2592 62.3359 111.7281 Red. masses -- 6.7027 4.3302 6.8018 Frc consts -- 2.5672 0.0099 0.0500 IR Inten -- 71.5999 1.5329 3.4386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 2 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 3 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 4 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 5 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 7 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 8 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 9 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 13 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 14 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 23 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.5763 166.3864 187.9911 Red. masses -- 7.1854 15.5203 2.2247 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2315 0.9928 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 2 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.03 3 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 4 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 5 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.02 6 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 7 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 8 1 -0.23 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 9 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 11 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 1 0.15 0.08 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 14 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.8011 241.3898 340.3442 Red. masses -- 4.0734 3.2233 3.0430 Frc consts -- 0.1181 0.1107 0.2077 IR Inten -- 4.6941 0.6171 0.4196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 2 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 3 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 4 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 5 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 6 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 7 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 8 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 9 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.01 0.14 10 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.21 -0.09 0.13 0.35 -0.03 0.00 0.33 12 1 0.13 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 13 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 14 1 0.15 0.01 0.22 0.08 0.13 -0.35 -0.03 0.00 0.34 15 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.3054 447.4978 492.3777 Red. masses -- 10.8441 7.7047 2.1132 Frc consts -- 0.9833 0.9090 0.3018 IR Inten -- 18.4985 0.2213 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 2 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 3 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 4 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 5 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 6 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 7 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 8 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 9 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 0.53 0.06 0.26 10 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 11 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 12 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 13 1 -0.07 0.00 0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 14 1 0.01 0.00 -0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 0.01 0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 20 1 0.20 0.01 -0.11 0.09 -0.18 0.37 0.03 -0.05 0.07 21 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 22 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 23 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6564 583.2088 600.5866 Red. masses -- 6.4140 5.5393 5.4333 Frc consts -- 1.1417 1.1101 1.1547 IR Inten -- 11.8642 0.8283 0.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 2 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 3 6 0.06 0.09 -0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 4 6 -0.06 0.09 0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 5 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 6 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 7 1 0.05 0.05 -0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 8 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 9 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 0.15 -0.19 0.00 10 1 -0.05 0.05 0.07 -0.28 0.17 0.12 0.11 0.03 0.08 11 1 -0.08 0.10 0.12 -0.19 0.14 0.09 -0.16 0.13 0.28 12 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 13 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 0.15 0.19 -0.01 14 1 0.08 0.10 -0.12 0.19 0.14 -0.08 -0.16 -0.13 0.28 15 6 -0.23 0.13 0.04 0.09 -0.04 0.00 0.07 0.00 0.08 16 6 -0.19 -0.13 0.01 0.06 0.05 0.02 0.04 0.01 0.05 17 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 18 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 20 1 -0.32 -0.33 0.11 0.12 0.09 0.01 0.06 0.00 0.06 21 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 22 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 23 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8514 698.3442 732.3285 Red. masses -- 7.2718 12.1311 5.9003 Frc consts -- 1.9686 3.4857 1.8644 IR Inten -- 6.6250 1.3992 5.9319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 3 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 5 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 6 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 7 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 8 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 9 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 10 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 11 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 12 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 13 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 14 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 15 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 20 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 21 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 22 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 23 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3449 800.2992 801.7989 Red. masses -- 6.3608 1.2580 1.1391 Frc consts -- 2.2413 0.4747 0.4315 IR Inten -- 2.2988 0.7632 62.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 4 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 7 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.07 0.01 8 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 9 1 0.04 -0.03 0.01 0.11 -0.02 0.06 0.41 0.06 0.22 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.07 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 12 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 13 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 0.41 -0.06 0.22 14 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.11 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6776 895.8181 974.0196 Red. masses -- 1.5248 1.1395 1.5959 Frc consts -- 0.6952 0.5388 0.8921 IR Inten -- 1.6572 15.7555 0.1917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 2 6 -0.02 0.08 -0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 3 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 4 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 5 6 0.02 0.08 0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 6 6 0.01 -0.04 0.08 0.05 0.01 0.04 0.10 0.04 -0.03 7 1 0.12 -0.02 -0.01 0.06 0.09 0.03 -0.09 0.07 0.02 8 1 0.45 0.18 0.37 0.21 0.06 0.19 0.31 -0.01 0.14 9 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 10 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 11 1 0.15 -0.02 -0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 12 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 13 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 -0.21 0.05 -0.21 14 1 -0.15 -0.02 0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 15 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 20 1 -0.01 -0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 1 0.02 -0.06 0.01 -0.35 -0.09 -0.31 -0.30 -0.16 -0.31 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7894 982.9071 995.1464 Red. masses -- 1.3119 1.4262 1.9004 Frc consts -- 0.7436 0.8118 1.1088 IR Inten -- 1.7872 6.1671 0.0633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 2 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 3 6 0.01 0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 0.08 4 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 5 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 6 6 -0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 7 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 8 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 9 1 0.18 0.01 0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 10 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 11 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 12 1 -0.38 0.05 -0.23 0.19 -0.03 0.14 0.26 0.06 0.14 13 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 14 1 0.07 -0.16 0.01 0.04 -0.02 -0.06 0.11 -0.13 -0.14 15 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 18 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 0.34 -0.15 0.31 21 1 -0.24 -0.18 -0.27 0.22 0.11 0.21 -0.33 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8232 1060.4098 1071.3905 Red. masses -- 2.1779 1.6524 1.9840 Frc consts -- 1.4386 1.0948 1.3418 IR Inten -- 1.7650 2.3323 7.1434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.05 -0.01 0.04 -0.02 0.00 0.00 2 6 -0.07 0.07 0.02 0.04 0.05 0.04 0.04 -0.01 0.02 3 6 0.10 0.14 -0.07 -0.01 0.00 -0.12 -0.03 0.00 -0.04 4 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 0.03 0.00 0.04 5 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 6 6 -0.01 0.02 0.02 0.05 0.00 -0.04 0.02 0.00 0.00 7 1 0.07 0.18 -0.04 0.40 -0.12 -0.16 0.11 0.04 -0.02 8 1 -0.25 0.09 0.45 -0.22 -0.01 -0.07 -0.04 -0.03 -0.04 9 1 -0.08 -0.16 0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 10 1 0.09 -0.17 -0.05 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 0.07 -0.16 -0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 12 1 -0.26 -0.09 0.45 0.21 -0.01 0.09 0.04 -0.03 0.04 13 1 -0.09 0.17 0.08 0.03 -0.19 -0.17 -0.03 0.02 -0.02 14 1 0.08 0.17 -0.09 -0.11 -0.07 0.20 -0.09 0.00 0.15 15 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 16 6 0.03 -0.02 -0.05 -0.04 0.02 -0.01 0.06 -0.03 -0.09 17 6 0.03 0.01 -0.05 0.05 0.02 0.00 -0.06 -0.03 0.09 18 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 19 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 0.04 -0.19 0.11 0.06 -0.19 0.23 0.56 0.30 -0.08 21 1 0.05 0.20 0.12 -0.05 -0.19 -0.22 -0.56 0.30 0.08 22 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 23 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0778 1099.5611 1099.7234 Red. masses -- 1.6000 2.3295 1.7795 Frc consts -- 1.1284 1.6594 1.2680 IR Inten -- 5.1831 7.7868 13.9610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 3 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 -0.10 0.01 0.02 4 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 7 1 0.06 -0.05 -0.05 0.01 -0.03 -0.01 -0.08 0.25 0.10 8 1 0.03 0.03 0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 9 1 -0.02 -0.03 0.01 -0.01 0.01 0.00 0.14 0.34 -0.19 10 1 0.06 0.05 -0.05 0.01 0.03 0.00 0.08 0.25 -0.10 11 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 12 1 0.03 -0.03 0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 13 1 -0.03 0.03 0.01 0.00 -0.02 -0.01 -0.14 0.34 0.19 14 1 -0.06 0.19 0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 15 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 16 6 -0.11 0.03 0.06 0.12 0.01 -0.10 -0.04 0.02 -0.01 17 6 -0.11 -0.02 0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 18 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 20 1 0.27 0.55 -0.16 0.42 0.43 -0.28 0.02 -0.12 0.14 21 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 -0.01 -0.12 -0.14 22 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 23 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4878 1170.7354 1182.0445 Red. masses -- 1.2124 1.1503 1.2223 Frc consts -- 0.9703 0.9289 1.0063 IR Inten -- 1.6819 1.5618 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 2 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 0.01 3 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 0.02 0.02 4 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 5 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 0.01 6 6 0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 7 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 8 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 9 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 10 1 -0.26 -0.35 0.18 -0.05 -0.41 0.09 0.00 0.11 -0.03 11 1 0.22 0.36 -0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 12 1 -0.05 0.03 0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 13 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 14 1 0.22 -0.36 -0.16 -0.16 0.50 0.07 -0.12 0.14 0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 21 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5426 1204.1399 1208.9361 Red. masses -- 1.4145 1.1515 3.0526 Frc consts -- 1.2032 0.9837 2.6286 IR Inten -- 1.1255 33.6920 233.3872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 3 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 4 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 5 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 6 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 7 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 8 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 9 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.15 0.08 10 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 11 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 12 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 13 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.15 -0.08 14 1 0.13 -0.11 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 15 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 16 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 17 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.16 21 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.32 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4653 1306.5543 1335.6975 Red. masses -- 1.1162 2.8469 1.3214 Frc consts -- 1.0120 2.8634 1.3890 IR Inten -- 2.6901 10.9583 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 2 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 3 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 6 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 7 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 8 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 9 1 0.02 0.04 -0.03 -0.01 -0.08 0.04 0.07 0.39 -0.22 10 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 11 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 12 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 13 1 0.02 -0.04 -0.04 0.01 -0.08 -0.04 -0.07 0.39 0.22 14 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4299 1391.5011 1403.9062 Red. masses -- 1.1140 7.9964 1.4164 Frc consts -- 1.2707 9.1224 1.6448 IR Inten -- 2.8344 207.3510 10.6928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 2 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 3 6 -0.03 -0.05 0.02 0.02 -0.01 -0.01 -0.08 0.07 0.05 4 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 5 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 7 1 0.44 0.24 0.08 -0.12 -0.04 -0.01 0.48 0.12 0.03 8 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.09 -0.04 -0.09 9 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 10 1 -0.44 0.24 -0.08 -0.19 0.08 -0.02 0.48 -0.12 0.03 11 1 -0.07 0.25 0.41 -0.03 0.10 0.17 0.11 -0.17 -0.41 12 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.09 0.04 -0.09 13 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 14 1 0.07 0.25 -0.41 -0.02 -0.06 0.11 0.11 0.17 -0.42 15 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.18 -0.01 0.00 0.01 20 1 0.03 0.02 0.00 -0.22 -0.24 0.18 -0.04 -0.02 0.00 21 1 -0.03 0.01 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.3308 1441.4859 1480.1713 Red. masses -- 2.1399 2.3175 5.6608 Frc consts -- 2.5007 2.8372 7.3072 IR Inten -- 1.4173 3.1226 98.2757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 2 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 3 6 -0.03 0.22 0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 4 6 -0.03 -0.22 0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 5 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 6 6 0.00 0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 7 1 -0.20 -0.38 -0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.04 8 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 9 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 10 1 -0.20 0.38 -0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 11 1 0.05 0.34 0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 12 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 13 1 0.00 0.07 0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 14 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1545.0098 1672.5175 1695.3923 Red. masses -- 4.5401 9.5417 8.4352 Frc consts -- 6.3852 15.7260 14.2852 IR Inten -- 2.8016 13.5190 18.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 0.21 0.14 -0.34 3 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 4 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 5 6 -0.15 0.01 0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 6 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 7 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 8 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 9 1 0.13 0.15 -0.32 0.02 0.02 0.06 -0.04 0.30 0.00 10 1 0.10 0.13 -0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 11 1 0.05 0.09 -0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 12 1 0.19 0.05 -0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 13 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 0.04 0.30 0.00 14 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 0.02 0.00 0.00 17 6 -0.01 0.06 0.00 0.01 0.33 0.03 -0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 21 1 0.01 0.01 -0.04 0.04 0.05 -0.21 0.05 0.01 0.04 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3509 2175.7867 2985.5892 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1667 35.9182 5.7044 IR Inten -- 616.7829 199.7657 0.5096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 19 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 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1045 3078.4511 3079.3330 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8571 5.8773 IR Inten -- 11.2920 6.3322 2.0260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 4 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.19 0.54 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 0.01 0.00 0.00 0.00 10 1 0.00 0.14 0.36 0.04 0.19 0.56 -0.04 -0.18 -0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.17 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 0.01 0.00 0.00 0.00 14 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 3164.3227 3165.3044 3179.5140 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3630 6.3605 6.4200 IR Inten -- 49.6887 10.6450 45.8094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 -0.03 -0.04 2 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 -0.01 0.00 6 6 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.04 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.10 0.72 -0.07 0.09 -0.62 0.06 -0.02 0.15 -0.02 9 1 0.08 -0.09 -0.13 -0.08 0.09 0.13 -0.31 0.35 0.51 10 1 0.00 0.00 0.01 0.00 0.00 0.01 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 0.09 0.63 0.06 0.10 0.72 0.07 0.02 0.15 0.02 13 1 -0.06 -0.07 0.11 -0.09 -0.10 0.15 0.31 0.34 -0.51 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 -- 3189.8814 3220.1687 3226.9846 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6018 6.6719 IR Inten -- 73.9557 52.8161 86.2501 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 9 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 10 1 0.00 0.00 -0.01 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 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 13 1 -0.30 -0.35 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 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 -0.28 0.42 0.50 0.27 -0.41 -0.49 21 1 -0.01 -0.02 0.02 0.27 0.41 -0.49 0.28 0.42 -0.51 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 -- 1434.845802103.122822772.35054 X 0.99984 0.00000 -0.01764 Y 0.00000 1.00000 -0.00002 Z 0.01764 0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85812 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485717.6 (Joules/Mol) 116.08928 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.69 160.75 163.41 239.39 270.48 (Kelvin) 319.12 347.31 489.68 564.44 643.85 708.42 790.83 839.11 864.11 975.28 1004.76 1053.66 1112.67 1151.45 1153.61 1265.66 1288.88 1401.40 1411.14 1414.18 1431.79 1523.41 1525.69 1541.49 1574.13 1582.02 1582.25 1676.87 1684.42 1700.70 1728.75 1732.49 1739.39 1784.75 1879.84 1921.77 2001.95 2002.06 2019.91 2026.27 2073.97 2129.63 2222.92 2406.38 2439.29 3020.49 3130.47 4295.59 4327.99 4429.20 4430.47 4552.75 4554.16 4574.61 4589.52 4633.10 4642.91 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195190 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.484 27.565 Vibration 1 0.597 1.972 4.382 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340261D-68 -68.468187 -157.653828 Total V=0 0.422423D+17 16.625747 38.282198 Vib (Bot) 0.351877D-82 -82.453609 -189.856450 Vib (Bot) 1 0.331182D+01 0.520067 1.197499 Vib (Bot) 2 0.183245D+01 0.263032 0.605653 Vib (Bot) 3 0.180191D+01 0.255732 0.588845 Vib (Bot) 4 0.121261D+01 0.083720 0.192773 Vib (Bot) 5 0.106540D+01 0.027513 0.063351 Vib (Bot) 6 0.891131D+00 -0.050058 -0.115263 Vib (Bot) 7 0.811784D+00 -0.090559 -0.208521 Vib (Bot) 8 0.545461D+00 -0.263236 -0.606123 Vib (Bot) 9 0.456875D+00 -0.340203 -0.783346 Vib (Bot) 10 0.383991D+00 -0.415679 -0.957137 Vib (Bot) 11 0.336046D+00 -0.473601 -1.090507 Vib (Bot) 12 0.285604D+00 -0.544235 -1.253148 Vib (Bot) 13 0.260442D+00 -0.584289 -1.345374 Vib (Bot) 14 0.248473D+00 -0.604720 -1.392420 Vib (V=0) 0.436844D+03 2.640326 6.079576 Vib (V=0) 1 0.384935D+01 0.585388 1.347905 Vib (V=0) 2 0.239944D+01 0.380110 0.875235 Vib (V=0) 3 0.236999D+01 0.374747 0.862886 Vib (V=0) 4 0.181165D+01 0.258073 0.594236 Vib (V=0) 5 0.167689D+01 0.224505 0.516943 Vib (V=0) 6 0.152182D+01 0.182363 0.419907 Vib (V=0) 7 0.145341D+01 0.162389 0.373914 Vib (V=0) 8 0.123995D+01 0.093405 0.215072 Vib (V=0) 9 0.117730D+01 0.070887 0.163223 Vib (V=0) 10 0.113044D+01 0.053246 0.122603 Vib (V=0) 11 0.110243D+01 0.042353 0.097521 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106376D+01 0.026845 0.061814 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103539D+07 6.015105 13.850292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008287 0.000010853 0.000001034 2 6 -0.000037478 0.000052298 -0.000024289 3 6 0.000032196 -0.000006992 0.000029129 4 6 0.000018065 -0.000005004 0.000016044 5 6 -0.000061773 -0.000002101 0.000024753 6 6 0.000038337 -0.000008550 -0.000002188 7 1 0.000017586 0.000013763 0.000005415 8 1 -0.000018843 -0.000019147 -0.000009665 9 1 0.000003123 0.000004998 0.000004930 10 1 0.000008882 -0.000020543 -0.000000437 11 1 0.000000442 0.000002466 -0.000008645 12 1 0.000003460 0.000006452 -0.000018744 13 1 0.000002117 -0.000002221 -0.000004274 14 1 -0.000009848 -0.000005146 0.000011137 15 6 -0.000002260 -0.000005254 -0.000002892 16 6 0.000021516 -0.000080098 0.000004961 17 6 -0.000012889 -0.000002399 -0.000020343 18 6 -0.000017785 0.000029856 -0.000019968 19 8 0.000012195 0.000004732 0.000007776 20 1 -0.000000632 0.000012937 0.000004206 21 1 -0.000003722 0.000016545 -0.000000303 22 8 0.000000525 0.000000363 -0.000001586 23 8 -0.000001500 0.000002193 0.000003952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080098 RMS 0.000019401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058369 RMS 0.000010228 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 --- -0.11341 0.00104 0.00337 0.00695 0.00845 Eigenvalues --- 0.00911 0.01189 0.01233 0.01427 0.01693 Eigenvalues --- 0.01825 0.02082 0.02349 0.02643 0.02839 Eigenvalues --- 0.02975 0.03100 0.03523 0.03778 0.03828 Eigenvalues --- 0.04018 0.04415 0.04778 0.05348 0.05795 Eigenvalues --- 0.06024 0.06442 0.07030 0.07587 0.09731 Eigenvalues --- 0.10521 0.11192 0.11452 0.12023 0.12716 Eigenvalues --- 0.15452 0.16551 0.18049 0.18213 0.27551 Eigenvalues --- 0.29323 0.30083 0.30520 0.31678 0.32898 Eigenvalues --- 0.33985 0.34351 0.34963 0.35784 0.35860 Eigenvalues --- 0.36337 0.36613 0.38366 0.39124 0.41292 Eigenvalues --- 0.42397 0.45916 0.51620 0.56712 0.64183 Eigenvalues --- 0.71061 1.17463 1.18495 Eigenvectors required to have negative eigenvalues: R6 R21 R13 D41 R2 1 0.59413 -0.18867 -0.17332 0.16807 0.16772 D65 D43 D66 D48 R1 1 0.16465 0.15541 0.14985 0.14980 -0.14904 Angle between quadratic step and forces= 77.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034299 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 -0.00002 0.00000 0.00002 0.00002 2.63249 R2 2.64043 0.00000 0.00000 -0.00003 -0.00003 2.64040 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 2.81655 0.00005 0.00000 0.00014 0.00014 2.81670 R5 2.08323 -0.00002 0.00000 -0.00006 -0.00006 2.08317 R6 4.08641 0.00002 0.00000 -0.00009 -0.00009 4.08632 R7 2.87792 0.00003 0.00000 0.00007 0.00007 2.87799 R8 2.12108 0.00002 0.00000 0.00001 0.00001 2.12109 R9 2.12802 0.00001 0.00000 0.00003 0.00003 2.12805 R10 2.81664 0.00002 0.00000 0.00005 0.00005 2.81670 R11 2.12105 0.00002 0.00000 0.00004 0.00004 2.12109 R12 2.12808 -0.00001 0.00000 -0.00003 -0.00003 2.12805 R13 2.63253 -0.00003 0.00000 -0.00004 -0.00004 2.63249 R14 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R15 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R16 4.21539 0.00001 0.00000 0.00235 0.00235 4.21775 R17 4.21887 0.00000 0.00000 -0.00112 -0.00112 4.21775 R18 2.81426 0.00000 0.00000 -0.00002 -0.00002 2.81424 R19 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.66155 0.00006 0.00000 0.00011 0.00011 2.66166 R22 2.06537 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R23 2.81421 0.00002 0.00000 0.00003 0.00003 2.81424 R24 2.06531 0.00001 0.00000 0.00002 0.00002 2.06534 R25 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06329 0.00000 0.00000 -0.00002 -0.00002 2.06326 A2 2.10719 -0.00001 0.00000 -0.00003 -0.00003 2.10716 A3 2.10007 0.00000 0.00000 0.00006 0.00006 2.10013 A4 2.09323 0.00000 0.00000 -0.00020 -0.00020 2.09303 A5 2.09402 -0.00001 0.00000 -0.00010 -0.00010 2.09392 A6 1.68867 0.00000 0.00000 -0.00006 -0.00006 1.68861 A7 2.02882 0.00001 0.00000 0.00025 0.00025 2.02907 A8 1.65488 -0.00001 0.00000 0.00032 0.00032 1.65520 A9 1.71122 0.00000 0.00000 -0.00012 -0.00012 1.71110 A10 1.98200 -0.00001 0.00000 0.00000 0.00000 1.98199 A11 1.92121 -0.00001 0.00000 0.00009 0.00009 1.92130 A12 1.87560 0.00000 0.00000 -0.00014 -0.00014 1.87546 A13 1.91877 0.00001 0.00000 0.00013 0.00013 1.91890 A14 1.90392 0.00000 0.00000 -0.00015 -0.00015 1.90377 A15 1.85764 0.00000 0.00000 0.00006 0.00006 1.85771 A16 1.98203 -0.00001 0.00000 -0.00003 -0.00003 1.98199 A17 1.91873 0.00001 0.00000 0.00017 0.00017 1.91890 A18 1.90384 0.00000 0.00000 -0.00007 -0.00007 1.90377 A19 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A20 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A21 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A22 2.09297 0.00001 0.00000 0.00006 0.00006 2.09302 A23 2.02902 0.00000 0.00000 0.00006 0.00006 2.02907 A24 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A25 2.06320 0.00001 0.00000 0.00006 0.00006 2.06326 A26 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A27 2.10722 -0.00001 0.00000 -0.00006 -0.00006 2.10716 A28 1.74512 0.00000 0.00000 -0.00083 -0.00083 1.74428 A29 1.74394 0.00001 0.00000 0.00034 0.00034 1.74428 A30 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A31 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A32 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02839 A33 1.86753 -0.00001 0.00000 -0.00005 -0.00005 1.86748 A34 2.10313 0.00001 0.00000 0.00015 0.00015 2.10329 A35 2.20181 0.00001 0.00000 -0.00011 -0.00011 2.20170 A36 1.87745 0.00001 0.00000 0.00012 0.00012 1.87757 A37 1.74560 0.00000 0.00000 0.00012 0.00012 1.74572 A38 1.54693 -0.00001 0.00000 -0.00022 -0.00022 1.54671 A39 1.86744 0.00001 0.00000 0.00004 0.00004 1.86748 A40 2.20165 0.00000 0.00000 0.00006 0.00006 2.20170 A41 2.10339 0.00000 0.00000 -0.00010 -0.00010 2.10329 A42 1.90278 -0.00002 0.00000 -0.00006 -0.00006 1.90272 A43 2.35200 0.00001 0.00000 0.00003 0.00003 2.35203 A44 2.02836 0.00001 0.00000 0.00003 0.00003 2.02839 A45 1.88428 0.00002 0.00000 0.00006 0.00006 1.88433 A46 1.82544 0.00000 0.00000 0.00008 0.00008 1.82552 A47 1.82542 0.00001 0.00000 0.00010 0.00010 1.82552 D1 -0.58741 0.00000 0.00000 -0.00037 -0.00037 -0.58778 D2 2.95385 -0.00001 0.00000 -0.00027 -0.00027 2.95357 D3 1.14993 -0.00001 0.00000 -0.00006 -0.00006 1.14986 D4 2.72379 0.00000 0.00000 -0.00040 -0.00040 2.72339 D5 -0.01814 0.00000 0.00000 -0.00031 -0.00031 -0.01845 D6 -1.82206 0.00000 0.00000 -0.00010 -0.00010 -1.82216 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -2.97285 0.00001 0.00000 0.00011 0.00011 -2.97273 D9 2.97267 0.00000 0.00000 0.00007 0.00007 2.97273 D10 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D11 0.56141 0.00000 0.00000 0.00079 0.00079 0.56220 D12 2.72111 0.00000 0.00000 0.00103 0.00103 2.72214 D13 -1.54592 0.00000 0.00000 0.00108 0.00108 -1.54484 D14 -2.96542 0.00000 0.00000 0.00063 0.00063 -2.96480 D15 -0.80572 0.00000 0.00000 0.00086 0.00086 -0.80486 D16 1.21043 0.00000 0.00000 0.00091 0.00091 1.21134 D17 -1.19516 0.00000 0.00000 0.00070 0.00070 -1.19446 D18 0.96454 0.00001 0.00000 0.00094 0.00094 0.96548 D19 2.98069 0.00001 0.00000 0.00099 0.00099 2.98168 D20 -1.00386 0.00000 0.00000 -0.00016 -0.00016 -1.00402 D21 0.94302 0.00000 0.00000 -0.00003 -0.00003 0.94299 D22 3.05082 0.00000 0.00000 -0.00017 -0.00017 3.05064 D23 1.10706 -0.00001 0.00000 -0.00032 -0.00032 1.10674 D24 3.05393 0.00000 0.00000 -0.00019 -0.00019 3.05375 D25 -1.12146 0.00000 0.00000 -0.00033 -0.00033 -1.12178 D26 -3.12726 0.00000 0.00000 -0.00002 -0.00002 -3.12728 D27 -1.18038 0.00001 0.00000 0.00011 0.00011 -1.18027 D28 0.92742 0.00001 0.00000 -0.00003 -0.00003 0.92739 D29 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D30 2.16205 0.00000 0.00000 -0.00080 -0.00080 2.16125 D31 -2.09024 0.00000 0.00000 -0.00079 -0.00079 -2.09103 D32 -2.16018 0.00000 0.00000 -0.00106 -0.00106 -2.16125 D33 0.00102 0.00000 0.00000 -0.00102 -0.00102 0.00000 D34 2.03191 0.00000 0.00000 -0.00101 -0.00101 2.03091 D35 2.09216 -0.00001 0.00000 -0.00113 -0.00113 2.09103 D36 -2.02983 0.00000 0.00000 -0.00108 -0.00108 -2.03091 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 12:42:15 2015.